├── .github
└── FUNDING.yml
├── .gitignore
├── Inspec
├── test.txt
├── train.txt
└── valid.txt
├── LICENSE
├── README.md
├── SemEval-2017
├── dev.txt
├── test.txt
└── train.txt
├── bltsm-vs-blstm-crf.png
├── embedding-model-comparison.png
├── fine-tuning-vs-pre-trained.png
├── keyphrase-stats.png
├── processed_semeval-2010
├── test.txt
└── train.txt
└── tagging-scheme.png
/.github/FUNDING.yml:
--------------------------------------------------------------------------------
1 | # These are supported funding model platforms
2 |
3 | Contact research@midas.center for providing funding support
4 |
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/.gitignore:
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1 | # Byte-compiled / optimized / DLL files
2 | __pycache__/
3 | *.py[cod]
4 | *$py.class
5 |
6 | # C extensions
7 | *.so
8 |
9 | # Distribution / packaging
10 | .Python
11 | build/
12 | develop-eggs/
13 | dist/
14 | downloads/
15 | eggs/
16 | .eggs/
17 | lib/
18 | lib64/
19 | parts/
20 | sdist/
21 | var/
22 | wheels/
23 | pip-wheel-metadata/
24 | share/python-wheels/
25 | *.egg-info/
26 | .installed.cfg
27 | *.egg
28 | MANIFEST
29 |
30 | # PyInstaller
31 | # Usually these files are written by a python script from a template
32 | # before PyInstaller builds the exe, so as to inject date/other infos into it.
33 | *.manifest
34 | *.spec
35 |
36 | # Installer logs
37 | pip-log.txt
38 | pip-delete-this-directory.txt
39 |
40 | # Unit test / coverage reports
41 | htmlcov/
42 | .tox/
43 | .nox/
44 | .coverage
45 | .coverage.*
46 | .cache
47 | nosetests.xml
48 | coverage.xml
49 | *.cover
50 | *.py,cover
51 | .hypothesis/
52 | .pytest_cache/
53 |
54 | # Translations
55 | *.mo
56 | *.pot
57 |
58 | # Django stuff:
59 | *.log
60 | local_settings.py
61 | db.sqlite3
62 | db.sqlite3-journal
63 |
64 | # Flask stuff:
65 | instance/
66 | .webassets-cache
67 |
68 | # Scrapy stuff:
69 | .scrapy
70 |
71 | # Sphinx documentation
72 | docs/_build/
73 |
74 | # PyBuilder
75 | target/
76 |
77 | # Jupyter Notebook
78 | .ipynb_checkpoints
79 |
80 | # IPython
81 | profile_default/
82 | ipython_config.py
83 |
84 | # pyenv
85 | .python-version
86 |
87 | # pipenv
88 | # According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
89 | # However, in case of collaboration, if having platform-specific dependencies or dependencies
90 | # having no cross-platform support, pipenv may install dependencies that don't work, or not
91 | # install all needed dependencies.
92 | #Pipfile.lock
93 |
94 | # PEP 582; used by e.g. github.com/David-OConnor/pyflow
95 | __pypackages__/
96 |
97 | # Celery stuff
98 | celerybeat-schedule
99 | celerybeat.pid
100 |
101 | # SageMath parsed files
102 | *.sage.py
103 |
104 | # Environments
105 | .env
106 | .venv
107 | env/
108 | venv/
109 | ENV/
110 | env.bak/
111 | venv.bak/
112 |
113 | # Spyder project settings
114 | .spyderproject
115 | .spyproject
116 |
117 | # Rope project settings
118 | .ropeproject
119 |
120 | # mkdocs documentation
121 | /site
122 |
123 | # mypy
124 | .mypy_cache/
125 | .dmypy.json
126 | dmypy.json
127 |
128 | # Pyre type checker
129 | .pyre/
130 |
--------------------------------------------------------------------------------
/LICENSE:
--------------------------------------------------------------------------------
1 | MIT License
2 |
3 | Copyright (c) 2019 MIDAS, IIIT Delhi
4 |
5 | Permission is hereby granted, free of charge, to any person obtaining a copy
6 | of this software and associated documentation files (the "Software"), to deal
7 | in the Software without restriction, including without limitation the rights
8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
9 | copies of the Software, and to permit persons to whom the Software is
10 | furnished to do so, subject to the following conditions:
11 |
12 | The above copyright notice and this permission notice shall be included in all
13 | copies or substantial portions of the Software.
14 |
15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
21 | SOFTWARE.
22 |
--------------------------------------------------------------------------------
/README.md:
--------------------------------------------------------------------------------
1 | # keyphrase-extraction-as-sequence-labeling-data
2 | Dataset for the paper entitled, [Keyphrase Extraction from Scholarly Articles as Sequence Labeling using Contextualized Embeddings](https://arxiv.org/abs/1910.08840). This repository contains only the dataset used in the experiments and its overview.
3 |
4 | For more details on how the dataset was created, and the models trained on it,
5 | please refer to our paper, [Keyphrase Extraction from Scholarly Articles as Sequence Labeling using Contextualized Embeddings](https://arxiv.org/abs/1910.08840)
6 |
7 | We ran our experiments on three different publicly available keyphrase extraction datasets after transforming them into a format suitable for sequence labeling tasks. The formatted datasets are:
8 | 1. [Inspec](https://github.com/midas-research/keyphrase-extraction-as-sequence-labeling-data/tree/master/Inspec) (Hulth 2003),
9 | 2. [SemEval-2010](https://github.com/midas-research/keyphrase-extraction-as-sequence-labeling-data/tree/master/processed_semeval-2010) (Kim et al. 2010) (referred to as SE- 2010),
10 | 3. [SemEval-2017](https://github.com/midas-research/keyphrase-extraction-as-sequence-labeling-data/tree/master/SemEval-2017) (Augenstein et al. 2017) (referred to as SE-2017)
11 |
12 | We didn't change the tagging scheme for SE-2017 as they were already in a suitable format. We used the following tagging scheme for the other two datasets (Inspec and SE-2010).
13 |
14 |
15 |
16 | 
17 |
18 |
19 |
20 |
21 | Where,
22 | * kB -> B-KEY
23 | * kI -> I-KEY
24 | * kO -> O
25 |
26 |
27 | ## General Dataset Stats
28 |
29 |
30 |
31 | 
32 |
33 |
34 |
35 |
36 | ## BiLSTM vs BiLSTM-CRF (F1-score)
37 |
38 |
39 |
40 | 
41 |
42 |
43 |
44 |
45 | ## Fine-tuning vs Pretrained (F1-score)
46 |
47 |
48 |
49 | 
50 |
51 |
52 |
53 |
54 | ## Embedding models comparison (F1-score)
55 |
56 |
57 |
58 | 
59 |
60 |
61 |
62 |
63 | ## References
64 |
65 | Please cite [[1]](https://arxiv.org/abs/1910.08840) if you found the resources in this repository useful.
66 |
67 |
68 | [1] Sahrawat, D., Mahata, D., Kulkarni, M., Zhang, H., Gosangi, R., Stent, A., Sharma, A., Kumar, Y., Shah, R.R., & Zimmermann, R. (2019). [Keyphrase Extraction from Scholarly Articles as Sequence Labeling using Contextualized Embeddings](https://arxiv.org/abs/1910.08840). ArXiv, abs/1910.08840.
69 |
70 |
71 | ```
72 | @article{Sahrawat2019KeyphraseEF,
73 | title={Keyphrase Extraction from Scholarly Articles as Sequence Labeling using Contextualized Embeddings},
74 | author={Dhruva Sahrawat and Debanjan Mahata and Mayank Kulkarni and Haimin Zhang and Rakesh Gosangi and Amanda Stent and Agniv Sharma and Yaman Kumar and Rajiv Ratn Shah and Roger Zimmermann},
75 | journal={ArXiv},
76 | year={2019},
77 | volume={abs/1910.08840}
78 | }
79 | ```
80 |
81 | If you are using this resource in your experiments, then please also cite:
82 |
83 | [2] Hulth, A. (2003). Improved Automatic Keyword Extraction Given More Linguistic Knowledge. EMNLP.
84 |
85 | [3] Kim, S.N., Medelyan, O., Kan, M., & Baldwin, T. (2010). SemEval-2010 Task 5 : Automatic Keyphrase Extraction from Scientific Articles. SemEval@ACL.
86 |
87 | [4] Augenstein, I., Das, M., Riedel, S., Vikraman, L., & McCallum, A. (2017). SemEval 2017 Task 10: ScienceIE - Extracting Keyphrases and Relations from Scientific Publications. SemEval@ACL.
88 |
89 |
90 |
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/SemEval-2017/dev.txt:
--------------------------------------------------------------------------------
1 | Complex B-Process
2 | Langevin I-Process
3 | ( O
4 | CL B-Process
5 | ) O
6 | dynamics O
7 | [ O
8 | 1,2 O
9 | ] O
10 | provides O
11 | an O
12 | approach O
13 | to O
14 | circumvent O
15 | the O
16 | sign B-Task
17 | problem I-Task
18 | in O
19 | numerical B-Process
20 | simulations I-Process
21 | of I-Process
22 | lattice I-Process
23 | field I-Process
24 | theories I-Process
25 | with O
26 | a O
27 | complex O
28 | Boltzmann O
29 | weight O
30 | , O
31 | since O
32 | it O
33 | does O
34 | not O
35 | rely O
36 | on O
37 | importance O
38 | sampling O
39 | . O
40 | In O
41 | recent O
42 | years O
43 | a O
44 | number O
45 | of O
46 | stimulating O
47 | results O
48 | has O
49 | been O
50 | obtained O
51 | in O
52 | the O
53 | context O
54 | of O
55 | nonzero B-Process
56 | chemical I-Process
57 | potential I-Process
58 | , O
59 | in O
60 | both O
61 | lower B-Process
62 | and I-Process
63 | four-dimensional I-Process
64 | field I-Process
65 | theories I-Process
66 | with O
67 | a O
68 | severe O
69 | sign B-Task
70 | problem I-Task
71 | in I-Task
72 | the I-Task
73 | thermodynamic I-Task
74 | limit I-Task
75 | [ O
76 | 3 O
77 | – O
78 | 8 O
79 | ] O
80 | ( O
81 | for O
82 | two O
83 | recent O
84 | reviews O
85 | , O
86 | see O
87 | e.g. O
88 | Refs. O
89 | [ O
90 | 9,10 O
91 | ]) O
92 | . O
93 | However O
94 | , O
95 | as O
96 | has O
97 | been O
98 | known O
99 | since O
100 | shortly O
101 | after O
102 | its O
103 | inception O
104 | , O
105 | correct O
106 | results O
107 | are O
108 | not O
109 | guaranteed O
110 | [ O
111 | 11 O
112 | – O
113 | 16 O
114 | ] O
115 | . O
116 | This O
117 | calls O
118 | for O
119 | an O
120 | improved B-Task
121 | understanding I-Task
122 | , I-Task
123 | relying I-Task
124 | on I-Task
125 | the I-Task
126 | combination I-Task
127 | of I-Task
128 | analytical I-Task
129 | and I-Task
130 | numerical I-Task
131 | insight I-Task
132 | . O
133 | In O
134 | the O
135 | recent O
136 | past O
137 | , O
138 | the O
139 | important O
140 | role O
141 | played O
142 | by O
143 | the O
144 | properties O
145 | of O
146 | the O
147 | real O
148 | and O
149 | positive O
150 | probability B-Process
151 | distribution I-Process
152 | in O
153 | the O
154 | complexified B-Process
155 | configuration I-Process
156 | space I-Process
157 | , O
158 | which O
159 | is O
160 | effectively O
161 | sampled O
162 | during O
163 | the O
164 | Langevin B-Process
165 | process I-Process
166 | , O
167 | has O
168 | been O
169 | clarified O
170 | [ O
171 | 17,18 O
172 | ] O
173 | . O
174 | An O
175 | important O
176 | conclusion O
177 | was O
178 | that O
179 | this O
180 | distribution B-Process
181 | should O
182 | be O
183 | sufficiently O
184 | localised O
185 | in O
186 | order O
187 | for O
188 | CL B-Process
189 | to O
190 | yield O
191 | valid O
192 | results O
193 | . O
194 | Importantly O
195 | , O
196 | this O
197 | insight O
198 | has O
199 | recently O
200 | also O
201 | led O
202 | to O
203 | promising O
204 | results O
205 | in O
206 | nonabelian B-Task
207 | gauge I-Task
208 | theories I-Task
209 | , O
210 | with O
211 | the O
212 | implementation O
213 | of O
214 | SL B-Material
215 | ( I-Material
216 | N,C I-Material
217 | ) I-Material
218 | gauge I-Material
219 | cooling I-Material
220 | [ O
221 | 8,10 O
222 | ] O
223 | . O
224 |
225 | This O
226 | work O
227 | shows O
228 | how O
229 | our O
230 | approach O
231 | based O
232 | on O
233 | the O
234 | combination O
235 | of O
236 | Statistical B-Process
237 | Mechanics I-Process
238 | and O
239 | nonlinear B-Process
240 | PDEs I-Process
241 | theory I-Process
242 | provides O
243 | us O
244 | with O
245 | a O
246 | novel O
247 | and O
248 | powerful O
249 | tool O
250 | to O
251 | tackle O
252 | phase B-Task
253 | transitions I-Task
254 | . O
255 | This O
256 | method O
257 | leads O
258 | to O
259 | solution O
260 | of O
261 | perhaps O
262 | the O
263 | most O
264 | known O
265 | test-case O
266 | that O
267 | exhibits O
268 | a O
269 | first B-Process
270 | order I-Process
271 | phase I-Process
272 | transition I-Process
273 | ( O
274 | semi-heuristically O
275 | described O
276 | ) O
277 | such O
278 | as O
279 | the O
280 | van B-Process
281 | der I-Process
282 | Waals I-Process
283 | model I-Process
284 | . O
285 | In O
286 | particular O
287 | we O
288 | have O
289 | obtained O
290 | the O
291 | first O
292 | global O
293 | mean O
294 | field B-Process
295 | partition I-Process
296 | function I-Process
297 | ( O
298 | Eq. O
299 | ( O
300 | 9 O
301 | )) O
302 | , O
303 | for O
304 | a O
305 | system O
306 | of O
307 | finite O
308 | number O
309 | of O
310 | particles O
311 | . O
312 | The O
313 | partition O
314 | function O
315 | is O
316 | a O
317 | solution O
318 | to O
319 | the O
320 | Klein B-Task
321 | – I-Task
322 | Gordon I-Task
323 | equation I-Task
324 | , O
325 | reproduces O
326 | the O
327 | van B-Process
328 | der I-Process
329 | Waals I-Process
330 | isotherms I-Process
331 | away O
332 | from O
333 | the O
334 | critical O
335 | region O
336 | and O
337 | , O
338 | in O
339 | the O
340 | thermodynamic B-Process
341 | limit I-Process
342 | N I-Process
343 | →∞ I-Process
344 | automatically O
345 | encodes O
346 | the O
347 | Maxwell B-Process
348 | equal I-Process
349 | areas I-Process
350 | rule I-Process
351 | . O
352 | The O
353 | approach O
354 | hereby O
355 | presented O
356 | is O
357 | of O
358 | remarkable O
359 | simplicity O
360 | , O
361 | has O
362 | been O
363 | successfully O
364 | applied O
365 | to O
366 | spin B-Process
367 | [ O
368 | 17 O
369 | – O
370 | 19,14,16 O
371 | ] O
372 | and O
373 | macroscopic B-Process
374 | thermodynamic I-Process
375 | systems I-Process
376 | [ O
377 | 20,15 O
378 | ] O
379 | and O
380 | can O
381 | be O
382 | further O
383 | extended O
384 | to O
385 | include O
386 | the O
387 | larger O
388 | class O
389 | of O
390 | models O
391 | admitting O
392 | partition B-Process
393 | functions I-Process
394 | of I-Process
395 | the I-Process
396 | form I-Process
397 | ( O
398 | 4 O
399 | ) O
400 | to O
401 | be O
402 | used O
403 | to O
404 | extend O
405 | to O
406 | the O
407 | critical O
408 | region O
409 | general B-Process
410 | equations I-Process
411 | of I-Process
412 | state I-Process
413 | of I-Process
414 | the I-Process
415 | form I-Process
416 | ( O
417 | 7 O
418 | ) O
419 | including O
420 | a O
421 | class B-Process
422 | virial I-Process
423 | expansions I-Process
424 | . O
425 |
426 | We O
427 | use O
428 | open O
429 | and O
430 | close O
431 | aperture B-Process
432 | Z-scan I-Process
433 | experiments I-Process
434 | , O
435 | in O
436 | analogy O
437 | to O
438 | the O
439 | saturation B-Task
440 | absorption I-Task
441 | work O
442 | discussed O
443 | earlier O
444 | in O
445 | water B-Material
446 | [ O
447 | 8 O
448 | ] O
449 | , O
450 | to O
451 | respectively O
452 | measure O
453 | the O
454 | β O
455 | and O
456 | n2 O
457 | for O
458 | a O
459 | series O
460 | of O
461 | primary B-Material
462 | alcohols I-Material
463 | with O
464 | the O
465 | help O
466 | of O
467 | 1560nm B-Material
468 | femtosecond I-Material
469 | laser I-Material
470 | pulses I-Material
471 | , O
472 | however O
473 | , O
474 | with O
475 | the O
476 | important O
477 | inclusion O
478 | of O
479 | an O
480 | optical-chopper B-Material
481 | . O
482 | The O
483 | vibrational B-Process
484 | combination I-Process
485 | states I-Process
486 | of O
487 | the O
488 | alcohols B-Material
489 | are O
490 | coupled O
491 | by O
492 | the O
493 | femtosecond B-Material
494 | laser I-Material
495 | pulses I-Material
496 | at I-Material
497 | 1560nm I-Material
498 | . O
499 | These O
500 | couplings O
501 | result O
502 | in O
503 | the O
504 | absorption B-Process
505 | of O
506 | 1560nm O
507 | and O
508 | the O
509 | excited O
510 | molecules B-Material
511 | undergo O
512 | relaxation O
513 | through O
514 | non-radiative B-Process
515 | processes I-Process
516 | , O
517 | which O
518 | gives O
519 | rise O
520 | to O
521 | transient B-Process
522 | thermal I-Process
523 | effects I-Process
524 | . O
525 | These O
526 | transient O
527 | thermal O
528 | effects O
529 | are O
530 | related O
531 | to O
532 | the O
533 | pure B-Process
534 | optical I-Process
535 | nonlinearity I-Process
536 | of O
537 | the O
538 | samples O
539 | and O
540 | can O
541 | be O
542 | measured O
543 | as O
544 | a O
545 | change O
546 | in O
547 | their O
548 | n2 O
549 | values O
550 | [ O
551 | 14 O
552 | ] O
553 | . O
554 | The O
555 | transient B-Process
556 | thermal I-Process
557 | effects I-Process
558 | of O
559 | individual O
560 | pulses O
561 | accumulate O
562 | in O
563 | case O
564 | of O
565 | high B-Material
566 | repetition-rate I-Material
567 | lasers I-Material
568 | to O
569 | produce O
570 | a O
571 | cumulative B-Process
572 | thermal I-Process
573 | effect I-Process
574 | at O
575 | longer O
576 | timescales O
577 | . O
578 | We O
579 | measure B-Task
580 | this I-Task
581 | cumulative I-Task
582 | thermal I-Task
583 | effect I-Task
584 | with O
585 | the O
586 | mode-mismatched B-Process
587 | two-color I-Process
588 | pump I-Process
589 | – I-Process
590 | probe I-Process
591 | experiment I-Process
592 | . O
593 |
594 | The O
595 | control O
596 | of O
597 | the O
598 | RP B-Process
599 | re-encounter I-Process
600 | probability I-Process
601 | finds O
602 | a O
603 | direct O
604 | application O
605 | to O
606 | improve B-Task
607 | the I-Task
608 | performance I-Task
609 | of I-Task
610 | chemical I-Task
611 | devices I-Task
612 | . O
613 | Here O
614 | , O
615 | we O
616 | show O
617 | how O
618 | a O
619 | simple-to-implement O
620 | control B-Process
621 | scheme I-Process
622 | highly O
623 | enhances O
624 | the O
625 | sensitivity O
626 | of O
627 | a O
628 | model B-Material
629 | chemical I-Material
630 | magnetometer I-Material
631 | by O
632 | up O
633 | to O
634 | two O
635 | orders O
636 | of O
637 | magnitude O
638 | . O
639 | The O
640 | basic O
641 | idea O
642 | behind O
643 | a O
644 | chemical O
645 | magnetometer O
646 | is O
647 | that O
648 | , O
649 | since O
650 | a O
651 | change O
652 | in O
653 | the O
654 | magnetic B-Process
655 | field I-Process
656 | modifies O
657 | the O
658 | amount O
659 | of O
660 | singlet B-Material
661 | products I-Material
662 | , O
663 | one O
664 | can O
665 | reverse O
666 | the O
667 | reasoning O
668 | and O
669 | measure O
670 | the O
671 | chemical B-Material
672 | yield I-Material
673 | to O
674 | estimate O
675 | B B-Process
676 | . O
677 | Intuitively O
678 | , O
679 | the O
680 | magnetic B-Process
681 | sensitivity I-Process
682 | is O
683 | high O
684 | when O
685 | a O
686 | small O
687 | change O
688 | in O
689 | the O
690 | magnetic B-Process
691 | field I-Process
692 | intensity I-Process
693 | produces O
694 | large O
695 | effects O
696 | on O
697 | the O
698 | singlet B-Material
699 | yield I-Material
700 | . O
701 | Formally O
702 | , O
703 | it O
704 | is O
705 | defined O
706 | as O
707 | :( O
708 | 2 O
709 | ) O
710 | Λs O
711 | ( O
712 | B O
713 | )≡∂ O
714 | Φs O
715 | ( O
716 | B O
717 | )∂ O
718 | B O
719 | =∫ O
720 | 0 O
721 | ∞ O
722 | pre O
723 | ( O
724 | t O
725 | ) O
726 | gs O
727 | ( O
728 | B,t O
729 | ) O
730 | dt,with O
731 | gs O
732 | ( O
733 | B,t O
734 | )≡∂ O
735 | fs O
736 | ( O
737 | B,t O
738 | )∂ O
739 | B O
740 | being O
741 | the O
742 | instantaneous O
743 | magnetic O
744 | sensitivity O
745 | . O
746 | The O
747 | functional O
748 | form O
749 | of O
750 | fs O
751 | ( O
752 | B,t O
753 | )= O
754 | Sρel O
755 | ( O
756 | t O
757 | ) O
758 | S O
759 | strongly O
760 | depends O
761 | on O
762 | the O
763 | specific O
764 | realization O
765 | of O
766 | the O
767 | radical O
768 | pair O
769 | , O
770 | in O
771 | particular O
772 | on O
773 | the O
774 | number O
775 | of O
776 | the O
777 | surrounding O
778 | nuclear O
779 | spins O
780 | . O
781 | Here O
782 | , O
783 | we O
784 | consider O
785 | a O
786 | radical O
787 | pair O
788 | in O
789 | which O
790 | the O
791 | first O
792 | electron O
793 | spin O
794 | is O
795 | devoid O
796 | of O
797 | hyperfine O
798 | interactions O
799 | , O
800 | while O
801 | the O
802 | second O
803 | electron O
804 | spin O
805 | interacts O
806 | isotropically O
807 | with O
808 | one O
809 | spin-1 O
810 | nucleus O
811 | , O
812 | e.g. O
813 | nitrogen O
814 | . O
815 | In O
816 | the O
817 | context O
818 | of O
819 | the O
820 | chemical O
821 | compass O
822 | ( O
823 | i.e. O
824 | when O
825 | the O
826 | task O
827 | is O
828 | determining O
829 | the O
830 | magnetic O
831 | field O
832 | direction O
833 | through O
834 | anisotropic O
835 | hyperfine O
836 | interactions O
837 | ) O
838 | , O
839 | an O
840 | analogous O
841 | configuration O
842 | ( O
843 | with O
844 | only O
845 | one O
846 | spin-1 O
847 | / O
848 | 2 O
849 | nucleus O
850 | ) O
851 | has O
852 | been O
853 | proposed O
854 | [ O
855 | 3 O
856 | ] O
857 | , O
858 | and O
859 | numerically O
860 | characterized O
861 | [ O
862 | 8 O
863 | ] O
864 | , O
865 | as O
866 | being O
867 | optimal O
868 | : O
869 | Additional O
870 | nuclear O
871 | spins O
872 | would O
873 | perturb O
874 | the O
875 | intuitive O
876 | ‘ O
877 | reference O
878 | and O
879 | probe’ O
880 | picture O
881 | . O
882 | The O
883 | Hamiltonian O
884 | then O
885 | simplifies O
886 | to O
887 | H O
888 | =- O
889 | γeB O
890 | ( O
891 | S1 O
892 | ( O
893 | z O
894 | )+ O
895 | S2 O
896 | ( O
897 | z O
898 | ))+| O
899 | γe O
900 | | O
901 | αS O
902 | → O
903 | 2 O
904 | · O
905 | I O
906 | → O
907 | , O
908 | where O
909 | α O
910 | is O
911 | the O
912 | isotropic O
913 | hyperfine O
914 | coupling O
915 | . O
916 |
917 | It O
918 | is O
919 | well-known O
920 | that O
921 | the O
922 | optical B-Task
923 | properties I-Task
924 | of O
925 | atoms B-Material
926 | and O
927 | molecules B-Material
928 | can O
929 | be O
930 | influenced O
931 | by O
932 | their O
933 | electronic B-Process
934 | environment I-Process
935 | . O
936 | Local B-Process
937 | field I-Process
938 | effects I-Process
939 | on O
940 | spontaneous O
941 | emission O
942 | rates O
943 | within O
944 | nanostructured B-Material
945 | photonic I-Material
946 | materials I-Material
947 | for O
948 | example O
949 | are O
950 | familiar O
951 | , O
952 | and O
953 | have O
954 | been O
955 | well O
956 | summarized O
957 | [ O
958 | 1 O
959 | ] O
960 | . O
961 | Optical B-Process
962 | processes I-Process
963 | , O
964 | including O
965 | resonance B-Process
966 | energy I-Process
967 | transfer I-Process
968 | are O
969 | similarly O
970 | dependent O
971 | on O
972 | the O
973 | local B-Process
974 | environment I-Process
975 | of I-Process
976 | molecular I-Process
977 | chromophores I-Process
978 | [ O
979 | 2 O
980 | – O
981 | 4 O
982 | ] O
983 | . O
984 | Many O
985 | biological O
986 | systems O
987 | are O
988 | known O
989 | to O
990 | contain O
991 | complex O
992 | organizations O
993 | of O
994 | molecules O
995 | with O
996 | absorption B-Material
997 | bands I-Material
998 | shifted O
999 | due O
1000 | to O
1001 | the O
1002 | electronic B-Process
1003 | influence I-Process
1004 | of O
1005 | other O
1006 | , O
1007 | nearby O
1008 | optical O
1009 | centres O
1010 | . O
1011 | For O
1012 | instance O
1013 | , O
1014 | in O
1015 | widely O
1016 | studied O
1017 | light-harvesting B-Process
1018 | complexes I-Process
1019 | , O
1020 | there O
1021 | are O
1022 | two O
1023 | identifiable O
1024 | forms O
1025 | of O
1026 | the O
1027 | photosynthetic B-Material
1028 | antenna I-Material
1029 | molecule I-Material
1030 | bacteriochlorophyll I-Material
1031 | , O
1032 | with O
1033 | absorption B-Material
1034 | bands I-Material
1035 | centred O
1036 | on O
1037 | 800 O
1038 | and O
1039 | 850nm O
1040 | ; O
1041 | it O
1042 | has O
1043 | been O
1044 | shown O
1045 | that O
1046 | the O
1047 | most O
1048 | efficient O
1049 | forms O
1050 | of O
1051 | energy B-Process
1052 | transfer I-Process
1053 | between O
1054 | the O
1055 | two O
1056 | occurs O
1057 | when O
1058 | there O
1059 | is O
1060 | a O
1061 | neighbouring O
1062 | carotenoid B-Material
1063 | species I-Material
1064 | 5 O
1065 | – O
1066 | 7 O
1067 | . O
1068 | Until O
1069 | now O
1070 | , O
1071 | research O
1072 | on O
1073 | the O
1074 | broader O
1075 | influence B-Task
1076 | of I-Task
1077 | a I-Task
1078 | neighbouring I-Task
1079 | , I-Task
1080 | off-resonant I-Task
1081 | , I-Task
1082 | molecule I-Task
1083 | on I-Task
1084 | photon I-Task
1085 | absorption I-Task
1086 | has O
1087 | mostly O
1088 | centred O
1089 | on O
1090 | the O
1091 | phenomenon O
1092 | of O
1093 | induced B-Process
1094 | circular I-Process
1095 | dichroism I-Process
1096 | , O
1097 | where O
1098 | both O
1099 | quantum B-Process
1100 | electrodynamic I-Process
1101 | ( O
1102 | QED B-Process
1103 | ) O
1104 | calculations O
1105 | [ O
1106 | 8 O
1107 | – O
1108 | 10 O
1109 | ] O
1110 | and O
1111 | experimental B-Process
1112 | procedures I-Process
1113 | [ O
1114 | 11 O
1115 | – O
1116 | 13 O
1117 | ] O
1118 | predict O
1119 | and O
1120 | verify O
1121 | that O
1122 | a O
1123 | chiral B-Material
1124 | mediator I-Material
1125 | confers O
1126 | the O
1127 | capacity O
1128 | for O
1129 | an O
1130 | achiral B-Material
1131 | acceptor I-Material
1132 | to O
1133 | exhibit O
1134 | circular B-Process
1135 | differential I-Process
1136 | absorption I-Process
1137 | . O
1138 |
1139 | Since O
1140 | the O
1141 | receptors O
1142 | in O
1143 | human O
1144 | biology O
1145 | mostly O
1146 | consist O
1147 | of O
1148 | chiral B-Material
1149 | molecules I-Material
1150 | , O
1151 | drug O
1152 | action O
1153 | mostly O
1154 | involves O
1155 | a O
1156 | specified O
1157 | enantiomeric O
1158 | form O
1159 | . O
1160 | This O
1161 | has O
1162 | spurred O
1163 | the O
1164 | development O
1165 | , O
1166 | especially O
1167 | in O
1168 | the O
1169 | pharmaceutical O
1170 | industry O
1171 | , O
1172 | of O
1173 | a O
1174 | host O
1175 | of O
1176 | techniques O
1177 | to O
1178 | secure O
1179 | enantiopure O
1180 | products O
1181 | . O
1182 | Such O
1183 | methods O
1184 | , O
1185 | mostly O
1186 | multi-step O
1187 | and O
1188 | time-consuming O
1189 | , O
1190 | can O
1191 | typically O
1192 | be O
1193 | cast O
1194 | in O
1195 | one O
1196 | of O
1197 | two O
1198 | distinct O
1199 | categories O
1200 | : O
1201 | synthetic O
1202 | mechanisms O
1203 | designed O
1204 | to O
1205 | produce O
1206 | a O
1207 | single O
1208 | stereoisomer O
1209 | , O
1210 | or O
1211 | separation O
1212 | techniques O
1213 | to O
1214 | isolate O
1215 | distinct O
1216 | enantiomers O
1217 | from O
1218 | a O
1219 | racemic O
1220 | mixture O
1221 | . O
1222 | A O
1223 | significant O
1224 | drawback O
1225 | , O
1226 | for O
1227 | either O
1228 | approach O
1229 | , O
1230 | is O
1231 | a O
1232 | dependence O
1233 | on O
1234 | a O
1235 | supply O
1236 | of O
1237 | enantiopure O
1238 | reagents O
1239 | or O
1240 | substrates O
1241 | – O
1242 | synthesis O
1243 | routes O
1244 | generally O
1245 | utilise O
1246 | chiral O
1247 | building O
1248 | blocks O
1249 | or O
1250 | enantioselective O
1251 | catalysts O
1252 | [ O
1253 | 7,8 O
1254 | ] O
1255 | , O
1256 | while O
1257 | enantiomer O
1258 | separation O
1259 | techniques O
1260 | typically O
1261 | incorporate O
1262 | chiral O
1263 | selector O
1264 | molecules O
1265 | to O
1266 | form O
1267 | chemically O
1268 | distinct O
1269 | and O
1270 | distinguishable O
1271 | diastereomeric O
1272 | complexes O
1273 | [ O
1274 | 8,9 O
1275 | ] O
1276 | . O
1277 | A O
1278 | key O
1279 | requirement O
1280 | in O
1281 | aiming O
1282 | to O
1283 | achieve O
1284 | enantiopure O
1285 | products O
1286 | , O
1287 | irrespective O
1288 | of O
1289 | the O
1290 | synthetic O
1291 | method O
1292 | , O
1293 | is O
1294 | therefore O
1295 | a O
1296 | means O
1297 | to O
1298 | measure O
1299 | , O
1300 | and O
1301 | duly O
1302 | quantitate O
1303 | the O
1304 | enantiomeric O
1305 | excess O
1306 | – O
1307 | signifying O
1308 | the O
1309 | degree O
1310 | of O
1311 | chirality O
1312 | within O
1313 | molecular O
1314 | products O
1315 | . O
1316 | Chiral O
1317 | discrimination O
1318 | through O
1319 | optical O
1320 | means O
1321 | is O
1322 | well-known O
1323 | to O
1324 | offer O
1325 | direct O
1326 | , O
1327 | non-contact O
1328 | ways O
1329 | to O
1330 | distinguish O
1331 | between O
1332 | molecules O
1333 | of O
1334 | different O
1335 | handedness O
1336 | , O
1337 | based O
1338 | on O
1339 | observations O
1340 | such O
1341 | as O
1342 | the O
1343 | subtle O
1344 | differences O
1345 | in O
1346 | absorption O
1347 | of O
1348 | left O
1349 | - O
1350 | and O
1351 | right-handed O
1352 | circularly O
1353 | polarised O
1354 | light O
1355 | , O
1356 | or O
1357 | indeed O
1358 | the O
1359 | twisting O
1360 | of O
1361 | polarisation O
1362 | in O
1363 | optical O
1364 | rotation O
1365 | . O
1366 | Other O
1367 | optical O
1368 | methods O
1369 | , O
1370 | under O
1371 | more O
1372 | recent O
1373 | development O
1374 | , O
1375 | also O
1376 | show O
1377 | some O
1378 | promise O
1379 | to O
1380 | achieve O
1381 | enantiomer O
1382 | separation O
1383 | , O
1384 | as O
1385 | will O
1386 | be O
1387 | introduced O
1388 | later O
1389 | . O
1390 |
1391 | For O
1392 | any O
1393 | quantum B-Process
1394 | dynamical I-Process
1395 | method I-Process
1396 | , O
1397 | existing O
1398 | or O
1399 | emerging O
1400 | , O
1401 | reliable O
1402 | benchmarks B-Task
1403 | are O
1404 | required O
1405 | to O
1406 | assess O
1407 | their O
1408 | accuracy O
1409 | . O
1410 | A B-Process
1411 | model I-Process
1412 | Hamiltonian I-Process
1413 | exhibiting O
1414 | tunnelling B-Process
1415 | dynamics I-Process
1416 | through O
1417 | a O
1418 | multidimensional B-Process
1419 | asymmetric I-Process
1420 | double I-Process
1421 | well I-Process
1422 | potential I-Process
1423 | has O
1424 | been O
1425 | used O
1426 | as O
1427 | a O
1428 | test O
1429 | by O
1430 | the O
1431 | MP B-Process
1432 | / I-Process
1433 | SOFT I-Process
1434 | [ O
1435 | 18 O
1436 | ] O
1437 | and O
1438 | CCS B-Process
1439 | methods I-Process
1440 | [ O
1441 | 19 O
1442 | ] O
1443 | mentioned O
1444 | above O
1445 | , O
1446 | and O
1447 | also O
1448 | more O
1449 | recently O
1450 | by O
1451 | a O
1452 | configuration B-Process
1453 | interaction I-Process
1454 | ( I-Process
1455 | CI I-Process
1456 | ) I-Process
1457 | expansion I-Process
1458 | method I-Process
1459 | [ O
1460 | 20 O
1461 | ] O
1462 | and O
1463 | two-layer B-Process
1464 | version I-Process
1465 | of I-Process
1466 | CCS I-Process
1467 | ( O
1468 | 2L-CCS B-Process
1469 | ) O
1470 | . O
1471 | [ O
1472 | 21 O
1473 | ] O
1474 | The B-Process
1475 | Hamiltonian I-Process
1476 | consists O
1477 | of O
1478 | a O
1479 | 1-dimensional B-Process
1480 | tunnelling I-Process
1481 | mode I-Process
1482 | coupled O
1483 | to O
1484 | an O
1485 | ( B-Process
1486 | M I-Process
1487 | − I-Process
1488 | 1 I-Process
1489 | )- I-Process
1490 | dimensional I-Process
1491 | harmonic I-Process
1492 | bath I-Process
1493 | , O
1494 | hence O
1495 | it O
1496 | is O
1497 | a O
1498 | system-bath B-Task
1499 | problem I-Task
1500 | which O
1501 | bears O
1502 | some O
1503 | similarity O
1504 | to O
1505 | the O
1506 | Caldeira-Leggett B-Process
1507 | model I-Process
1508 | of I-Process
1509 | tunnelling I-Process
1510 | in O
1511 | a O
1512 | dissipative O
1513 | system O
1514 | [ O
1515 | 22,23 O
1516 | ] O
1517 | . O
1518 | This O
1519 | Hamiltonian B-Process
1520 | is O
1521 | non-dissipative O
1522 | , O
1523 | however O
1524 | and O
1525 | the O
1526 | harmonic B-Process
1527 | modes I-Process
1528 | all O
1529 | have O
1530 | the O
1531 | same O
1532 | frequency O
1533 | . O
1534 | System-bath B-Process
1535 | models I-Process
1536 | play O
1537 | an O
1538 | important O
1539 | role O
1540 | in O
1541 | physics B-Task
1542 | , O
1543 | being O
1544 | used O
1545 | to O
1546 | describe O
1547 | superconductivity B-Process
1548 | at I-Process
1549 | a I-Process
1550 | Josephson I-Process
1551 | junction I-Process
1552 | in O
1553 | a O
1554 | superconducting B-Process
1555 | quantum I-Process
1556 | interface I-Process
1557 | device I-Process
1558 | ( O
1559 | SQUID B-Process
1560 | ) O
1561 | [ O
1562 | 24 O
1563 | ] O
1564 | , O
1565 | for O
1566 | which O
1567 | the O
1568 | Caldeira-Leggett B-Process
1569 | model I-Process
1570 | provides O
1571 | a O
1572 | theoretical O
1573 | basis O
1574 | , O
1575 | and O
1576 | magnetic B-Process
1577 | and I-Process
1578 | conductance I-Process
1579 | phenomena I-Process
1580 | in O
1581 | the O
1582 | spin-bath B-Task
1583 | regime I-Task
1584 | [ O
1585 | 25 O
1586 | ] O
1587 | . O
1588 |
1589 | Based O
1590 | on O
1591 | the O
1592 | theoretical B-Task
1593 | analysis I-Task
1594 | , O
1595 | the O
1596 | value B-Process
1597 | of I-Process
1598 | the I-Process
1599 | measuring I-Process
1600 | resistor I-Process
1601 | , O
1602 | Rm B-Process
1603 | , O
1604 | has O
1605 | no O
1606 | effect O
1607 | on O
1608 | the O
1609 | corrosion B-Process
1610 | process I-Process
1611 | and O
1612 | on O
1613 | the O
1614 | estimated O
1615 | value B-Process
1616 | of I-Process
1617 | noise I-Process
1618 | resistance I-Process
1619 | . O
1620 | In O
1621 | order O
1622 | to O
1623 | validate B-Task
1624 | this I-Task
1625 | conclusion I-Task
1626 | , O
1627 | the O
1628 | experiment O
1629 | of O
1630 | Fig. O
1631 | 9 O
1632 | was O
1633 | performed O
1634 | . O
1635 | Specifically O
1636 | , O
1637 | a O
1638 | pair B-Material
1639 | of I-Material
1640 | nominally I-Material
1641 | identical I-Material
1642 | specimens I-Material
1643 | was O
1644 | initially O
1645 | coupled O
1646 | by O
1647 | a O
1648 | 4.7kΩ B-Material
1649 | resistor I-Material
1650 | and O
1651 | their O
1652 | potential O
1653 | with O
1654 | respect O
1655 | to O
1656 | a O
1657 | saturated B-Material
1658 | calomel I-Material
1659 | electrode I-Material
1660 | was O
1661 | recorded O
1662 | by O
1663 | using O
1664 | a O
1665 | NI-USB B-Material
1666 | 6009 I-Material
1667 | analog-to-digital I-Material
1668 | converter I-Material
1669 | . O
1670 | The O
1671 | electrochemical B-Process
1672 | noise I-Process
1673 | signal I-Process
1674 | was O
1675 | recorded O
1676 | using O
1677 | in-house B-Material
1678 | developed I-Material
1679 | software I-Material
1680 | , O
1681 | acquiring O
1682 | at O
1683 | 1023Hz O
1684 | segments O
1685 | of O
1686 | 1000 O
1687 | points O
1688 | at O
1689 | each O
1690 | iteration O
1691 | . O
1692 | Between O
1693 | iterations O
1694 | , O
1695 | the O
1696 | 1000 O
1697 | values O
1698 | acquired O
1699 | were O
1700 | averaged O
1701 | to O
1702 | obtain B-Task
1703 | a I-Task
1704 | single I-Task
1705 | value I-Task
1706 | of I-Task
1707 | potential I-Task
1708 | , O
1709 | subsequently O
1710 | saved O
1711 | to O
1712 | the O
1713 | file O
1714 | used O
1715 | for O
1716 | later O
1717 | processing O
1718 | . O
1719 | The O
1720 | final O
1721 | dataset B-Material
1722 | comprised O
1723 | potential O
1724 | values O
1725 | spaced O
1726 | 1 O
1727 | ± O
1728 | 0.05s O
1729 | in O
1730 | time O
1731 | . O
1732 | Under O
1733 | the O
1734 | assumption O
1735 | that O
1736 | the O
1737 | noise O
1738 | present O
1739 | above O
1740 | 1023Hz O
1741 | is O
1742 | negligible O
1743 | compared O
1744 | with O
1745 | the O
1746 | noise O
1747 | present O
1748 | below O
1749 | 0.5Hz O
1750 | , O
1751 | this O
1752 | procedure O
1753 | enables O
1754 | an O
1755 | accurate B-Task
1756 | recording I-Task
1757 | of I-Task
1758 | the I-Task
1759 | potential I-Task
1760 | noise I-Task
1761 | in I-Task
1762 | the I-Task
1763 | frequencies I-Task
1764 | of I-Task
1765 | interest I-Task
1766 | , O
1767 | avoiding O
1768 | aliasing O
1769 | of O
1770 | frequencies O
1771 | between O
1772 | 0.5 O
1773 | and O
1774 | 1023Hz O
1775 | and O
1776 | minimizing O
1777 | the O
1778 | 50Hz O
1779 | interference O
1780 | from O
1781 | the O
1782 | mains O
1783 | supply O
1784 | . O
1785 |
1786 | A O
1787 | surfactant B-Material
1788 | is O
1789 | a O
1790 | surface B-Material
1791 | active I-Material
1792 | agent I-Material
1793 | . O
1794 | In O
1795 | this O
1796 | work O
1797 | a O
1798 | surfactant B-Material
1799 | term O
1800 | will O
1801 | be O
1802 | used O
1803 | for O
1804 | compounds B-Material
1805 | which I-Material
1806 | improve I-Material
1807 | the I-Material
1808 | dispersability I-Material
1809 | of O
1810 | the O
1811 | CI B-Material
1812 | in O
1813 | the O
1814 | acid B-Material
1815 | ( O
1816 | as O
1817 | emulsifiers B-Material
1818 | providing O
1819 | dispersed B-Material
1820 | emulsion I-Material
1821 | – O
1822 | not O
1823 | separated O
1824 | ) O
1825 | while O
1826 | wetting O
1827 | the O
1828 | surface O
1829 | of O
1830 | the O
1831 | metallic B-Material
1832 | material I-Material
1833 | [ O
1834 | 14,20,24 O
1835 | ] O
1836 | . O
1837 | However O
1838 | , O
1839 | surfactants O
1840 | can O
1841 | offer O
1842 | corrosion B-Task
1843 | protection I-Task
1844 | themselves O
1845 | . O
1846 | Some O
1847 | examples O
1848 | when O
1849 | the O
1850 | same O
1851 | compound O
1852 | was O
1853 | used O
1854 | as O
1855 | a O
1856 | surfactant B-Material
1857 | or I-Material
1858 | active I-Material
1859 | corrosion I-Material
1860 | inhibitor I-Material
1861 | ingredient O
1862 | are O
1863 | given O
1864 | below O
1865 | . O
1866 | Typical O
1867 | surfactants B-Material
1868 | in O
1869 | the O
1870 | oilfield O
1871 | services O
1872 | industry O
1873 | are O
1874 | alkylphenol B-Material
1875 | ethoxylates I-Material
1876 | , O
1877 | e.g. O
1878 | nonylphenol B-Material
1879 | ethoxylate I-Material
1880 | ( O
1881 | NPE B-Material
1882 | ) O
1883 | [ O
1884 | 14,15,30,106,107 O
1885 | ] O
1886 | . O
1887 | However O
1888 | , O
1889 | NPEs B-Material
1890 | have O
1891 | been O
1892 | banned O
1893 | from O
1894 | use O
1895 | in O
1896 | the O
1897 | North O
1898 | Sea O
1899 | because O
1900 | of O
1901 | their O
1902 | toxicity O
1903 | . O
1904 | On O
1905 | the O
1906 | other O
1907 | hand O
1908 | , O
1909 | ethoxylated B-Material
1910 | linear I-Material
1911 | alcohols I-Material
1912 | are O
1913 | more O
1914 | acceptable O
1915 | [ O
1916 | 20 O
1917 | ] O
1918 | . O
1919 | The O
1920 | quaternary B-Material
1921 | ammonium I-Material
1922 | salts I-Material
1923 | and O
1924 | amines B-Material
1925 | ( I-Material
1926 | when I-Material
1927 | protonated I-Material
1928 | ) I-Material
1929 | are O
1930 | the O
1931 | most O
1932 | used O
1933 | compounds O
1934 | of O
1935 | the O
1936 | cationic B-Material
1937 | surfactants I-Material
1938 | class I-Material
1939 | , O
1940 | where O
1941 | the O
1942 | cation B-Material
1943 | is O
1944 | the O
1945 | surface B-Material
1946 | active I-Material
1947 | specie I-Material
1948 | . O
1949 | As O
1950 | the O
1951 | amines B-Material
1952 | only O
1953 | function O
1954 | as O
1955 | a O
1956 | surfactant B-Material
1957 | in O
1958 | the O
1959 | protonated B-Process
1960 | state I-Process
1961 | , O
1962 | they O
1963 | cannot O
1964 | be O
1965 | used O
1966 | at O
1967 | high O
1968 | pH O
1969 | . O
1970 | On O
1971 | the O
1972 | other O
1973 | hand O
1974 | , O
1975 | quaternary B-Material
1976 | ammonium I-Material
1977 | compounds I-Material
1978 | , O
1979 | frequently O
1980 | abbreviated O
1981 | as O
1982 | “ O
1983 | quats B-Material
1984 | ” O
1985 | , O
1986 | are O
1987 | not O
1988 | pH O
1989 | sensitive O
1990 | . O
1991 | Long-chain B-Material
1992 | quaternary I-Material
1993 | ammonium I-Material
1994 | bromides I-Material
1995 | were O
1996 | also O
1997 | reported O
1998 | to O
1999 | work O
2000 | as O
2001 | efficient O
2002 | CIs B-Material
2003 | for O
2004 | steel B-Material
2005 | materials I-Material
2006 | [ O
2007 | 106 O
2008 | ] O
2009 | . O
2010 | A O
2011 | frequently O
2012 | employed O
2013 | surfactant B-Material
2014 | was O
2015 | N-dodecylpyridinium B-Material
2016 | bromide I-Material
2017 | ( O
2018 | DDPB B-Material
2019 | ) O
2020 | [ O
2021 | 9,60,61,108,109 O
2022 | ] O
2023 | . O
2024 | Anionic B-Material
2025 | sulphates I-Material
2026 | , O
2027 | anionic B-Material
2028 | sulphonates I-Material
2029 | , O
2030 | alkoxylated B-Material
2031 | alkylphenol I-Material
2032 | resins I-Material
2033 | , O
2034 | and O
2035 | polyoxyethylene B-Material
2036 | sorbitan I-Material
2037 | oleates I-Material
2038 | are O
2039 | also O
2040 | useful O
2041 | surfactants B-Material
2042 | . O
2043 | Ali O
2044 | reported O
2045 | that O
2046 | a O
2047 | particularly O
2048 | useful O
2049 | surfactant B-Material
2050 | is O
2051 | a O
2052 | blend B-Material
2053 | of I-Material
2054 | polyethylene I-Material
2055 | glycol I-Material
2056 | esters I-Material
2057 | of I-Material
2058 | fatty I-Material
2059 | acids I-Material
2060 | and I-Material
2061 | ethoxylated I-Material
2062 | alkylphenols I-Material
2063 | [ O
2064 | 15 O
2065 | ] O
2066 | . O
2067 | Several O
2068 | examples O
2069 | of O
2070 | the O
2071 | surfactants B-Material
2072 | used O
2073 | are O
2074 | given O
2075 | below O
2076 | in O
2077 | Section O
2078 | 5.6 O
2079 | . O
2080 |
2081 | The O
2082 | related O
2083 | Volta B-Process
2084 | potential I-Process
2085 | ( O
2086 | Ψ B-Process
2087 | ) O
2088 | is O
2089 | the O
2090 | potential B-Process
2091 | difference I-Process
2092 | between O
2093 | a O
2094 | position O
2095 | infinitely O
2096 | far O
2097 | away O
2098 | from O
2099 | the O
2100 | surface O
2101 | and O
2102 | a O
2103 | position O
2104 | just O
2105 | outside O
2106 | the O
2107 | surface O
2108 | , O
2109 | and O
2110 | is O
2111 | the O
2112 | measureable B-Process
2113 | quantity I-Process
2114 | characterising O
2115 | electrochemical B-Process
2116 | behaviour I-Process
2117 | of I-Process
2118 | a I-Process
2119 | metal I-Process
2120 | [ O
2121 | 12,17 O
2122 | ] O
2123 | . O
2124 | The O
2125 | scanning B-Process
2126 | Kelvin I-Process
2127 | probe I-Process
2128 | force I-Process
2129 | microscopy I-Process
2130 | ( O
2131 | SKPFM B-Process
2132 | ) O
2133 | technique O
2134 | allows O
2135 | detection B-Task
2136 | of I-Task
2137 | local I-Task
2138 | EWF I-Task
2139 | ( O
2140 | if O
2141 | the O
2142 | EWF O
2143 | of O
2144 | the O
2145 | tip O
2146 | is O
2147 | known O
2148 | ) O
2149 | , O
2150 | or O
2151 | Volta B-Task
2152 | potential I-Task
2153 | differences I-Task
2154 | ( O
2155 | ΔΨ B-Task
2156 | ) O
2157 | between O
2158 | an O
2159 | atomic B-Material
2160 | force I-Material
2161 | microscopy I-Material
2162 | tip I-Material
2163 | ( O
2164 | usually O
2165 | Pt B-Material
2166 | coated I-Material
2167 | ) O
2168 | and O
2169 | the O
2170 | metal B-Material
2171 | surface I-Material
2172 | [ O
2173 | 14,15,19 O
2174 | ] O
2175 | . O
2176 | The O
2177 | lateral O
2178 | resolution O
2179 | of O
2180 | SKPFM B-Process
2181 | can O
2182 | be O
2183 | as O
2184 | high O
2185 | as O
2186 | 10 O
2187 | ’s O
2188 | of O
2189 | nm O
2190 | in O
2191 | ambient B-Material
2192 | air I-Material
2193 | , O
2194 | with O
2195 | a O
2196 | sensitivity O
2197 | up O
2198 | to O
2199 | 10 O
2200 | – O
2201 | 20meV O
2202 | [ O
2203 | 19 O
2204 | ] O
2205 | . O
2206 | Volta B-Process
2207 | potential I-Process
2208 | is O
2209 | a O
2210 | characteristic O
2211 | property B-Process
2212 | of I-Process
2213 | a I-Process
2214 | metal I-Process
2215 | surface I-Process
2216 | and O
2217 | can O
2218 | be O
2219 | used O
2220 | to O
2221 | understand B-Task
2222 | electrochemical I-Task
2223 | processes I-Task
2224 | [ O
2225 | 16 O
2226 | ] O
2227 | . O
2228 | It O
2229 | is O
2230 | sensitive O
2231 | to O
2232 | any O
2233 | kind O
2234 | of O
2235 | surface O
2236 | defects O
2237 | , O
2238 | chemical O
2239 | variations O
2240 | , O
2241 | and O
2242 | residual O
2243 | stress O
2244 | [ O
2245 | 13,17 O
2246 | ] O
2247 | . O
2248 | Volta B-Process
2249 | potential I-Process
2250 | differences I-Process
2251 | in I-Process
2252 | microstructure I-Process
2253 | have O
2254 | been O
2255 | used O
2256 | to O
2257 | predict B-Task
2258 | corrosion I-Task
2259 | behaviour I-Task
2260 | [ O
2261 | 10,15,18,20 O
2262 | – O
2263 | 22 O
2264 | ] O
2265 | . O
2266 | Regions O
2267 | with O
2268 | larger B-Process
2269 | ( I-Process
2270 | ΔΨ I-Process
2271 | ) I-Process
2272 | indicate I-Process
2273 | increased I-Process
2274 | surface I-Process
2275 | reactivity I-Process
2276 | [ O
2277 | 11,15,18 O
2278 | ] O
2279 | , O
2280 | and O
2281 | even O
2282 | a O
2283 | correlation O
2284 | between O
2285 | Volta B-Process
2286 | potential I-Process
2287 | differences I-Process
2288 | measured O
2289 | in O
2290 | nominally O
2291 | dry B-Material
2292 | air I-Material
2293 | and O
2294 | their O
2295 | free B-Process
2296 | corrosion I-Process
2297 | potential I-Process
2298 | ( O
2299 | Ecorr B-Process
2300 | ) O
2301 | pre-determined O
2302 | under O
2303 | immersed O
2304 | conditions O
2305 | has O
2306 | been O
2307 | reported O
2308 | [ O
2309 | 18 O
2310 | ] O
2311 | . O
2312 |
2313 | The O
2314 | homologous B-Material
2315 | series I-Material
2316 | of I-Material
2317 | n-alkanes I-Material
2318 | are O
2319 | represented O
2320 | here O
2321 | as O
2322 | homonuclear B-Material
2323 | chains I-Material
2324 | of I-Material
2325 | tangent I-Material
2326 | Mie I-Material
2327 | spherical I-Material
2328 | CG I-Material
2329 | segments I-Material
2330 | . O
2331 | The O
2332 | development B-Task
2333 | of I-Task
2334 | CG I-Task
2335 | models I-Task
2336 | for I-Task
2337 | long I-Task
2338 | n-alkanes I-Task
2339 | such O
2340 | as O
2341 | n-decane B-Material
2342 | ( O
2343 | n-C10H22 B-Material
2344 | ) O
2345 | and O
2346 | n-eicosane B-Material
2347 | ( O
2348 | n-C20H42 B-Material
2349 | ) O
2350 | has O
2351 | already O
2352 | been O
2353 | successfully O
2354 | demonstrated O
2355 | using O
2356 | the O
2357 | SAFT-γ B-Process
2358 | Mie I-Process
2359 | formalism I-Process
2360 | [ O
2361 | 118 O
2362 | ] O
2363 | . O
2364 | The O
2365 | n-decane B-Material
2366 | molecule I-Material
2367 | was O
2368 | represented O
2369 | by O
2370 | chains O
2371 | of O
2372 | three O
2373 | and O
2374 | n-eicosane B-Material
2375 | chains O
2376 | of O
2377 | six O
2378 | fully O
2379 | flexible O
2380 | tangentially O
2381 | bonded O
2382 | Mie B-Material
2383 | segments I-Material
2384 | . O
2385 | A O
2386 | certain O
2387 | degree O
2388 | of O
2389 | parameter O
2390 | degeneracy O
2391 | in O
2392 | terms O
2393 | of O
2394 | overall O
2395 | performance O
2396 | is O
2397 | expected O
2398 | as O
2399 | a O
2400 | consequence O
2401 | of O
2402 | the O
2403 | conformal O
2404 | nature O
2405 | of O
2406 | the O
2407 | EOS O
2408 | description O
2409 | [ O
2410 | 132 O
2411 | ] O
2412 | . O
2413 | In O
2414 | our O
2415 | current O
2416 | work O
2417 | , O
2418 | we O
2419 | use O
2420 | an O
2421 | alternative B-Process
2422 | CG I-Process
2423 | mapping I-Process
2424 | for O
2425 | n-alkanes B-Material
2426 | developed O
2427 | in O
2428 | reference O
2429 | [ O
2430 | 122 O
2431 | ] O
2432 | , O
2433 | where O
2434 | each O
2435 | segment O
2436 | was O
2437 | taken O
2438 | to O
2439 | represent O
2440 | three O
2441 | alkyl B-Material
2442 | carbon I-Material
2443 | backbone I-Material
2444 | atoms I-Material
2445 | and O
2446 | their O
2447 | corresponding O
2448 | hydrogen B-Material
2449 | atoms I-Material
2450 | . O
2451 | By O
2452 | applying O
2453 | this O
2454 | mapping O
2455 | , O
2456 | n-alkanes B-Material
2457 | chains I-Material
2458 | containing O
2459 | multiples O
2460 | of O
2461 | three O
2462 | carbon B-Material
2463 | units I-Material
2464 | can O
2465 | be O
2466 | represented O
2467 | directly O
2468 | : O
2469 | n-C6H14 B-Material
2470 | , O
2471 | n-C9H20 B-Material
2472 | , O
2473 | n-C12H26 B-Material
2474 | , O
2475 | n-C15H32 B-Material
2476 | , O
2477 | n-C18H38 B-Material
2478 | , O
2479 | etc O
2480 | . O
2481 | A O
2482 | good O
2483 | description B-Task
2484 | of I-Task
2485 | the I-Task
2486 | thermodynamic I-Task
2487 | properties I-Task
2488 | of O
2489 | these O
2490 | alkanes B-Material
2491 | is O
2492 | found O
2493 | to O
2494 | be O
2495 | provided O
2496 | with O
2497 | CG B-Material
2498 | alkyl I-Material
2499 | beads I-Material
2500 | characterised O
2501 | by O
2502 | the O
2503 | Mie B-Process
2504 | ( I-Process
2505 | 15 I-Process
2506 | – I-Process
2507 | 6 I-Process
2508 | ) I-Process
2509 | potential I-Process
2510 | . O
2511 | For O
2512 | convenience O
2513 | , O
2514 | the O
2515 | exponent O
2516 | pair O
2517 | ( O
2518 | 15 O
2519 | – O
2520 | 6 O
2521 | ) O
2522 | is O
2523 | also O
2524 | used O
2525 | to O
2526 | represent O
2527 | the O
2528 | interactions O
2529 | between O
2530 | the O
2531 | CG B-Material
2532 | beads I-Material
2533 | of O
2534 | the O
2535 | intervening O
2536 | alkanes B-Material
2537 | considered O
2538 | here O
2539 | ; O
2540 | the O
2541 | number O
2542 | of O
2543 | segments O
2544 | m O
2545 | is O
2546 | taken O
2547 | to O
2548 | be O
2549 | the O
2550 | nearest O
2551 | integer O
2552 | of O
2553 | the O
2554 | division O
2555 | of O
2556 | the O
2557 | carbon B-Material
2558 | number O
2559 | C O
2560 | by O
2561 | three O
2562 | . O
2563 | The O
2564 | size O
2565 | σ O
2566 | and O
2567 | energy O
2568 | ∊ O
2569 | parameters O
2570 | are O
2571 | then O
2572 | estimated O
2573 | from O
2574 | the O
2575 | experimental O
2576 | saturated-liquid B-Process
2577 | density I-Process
2578 | and O
2579 | vapour B-Process
2580 | pressure I-Process
2581 | of O
2582 | the O
2583 | individual O
2584 | alkanes B-Material
2585 | following O
2586 | the O
2587 | usual O
2588 | SAFT-γ B-Process
2589 | Mie I-Process
2590 | procedure I-Process
2591 | . O
2592 | The O
2593 | chosen O
2594 | mapping O
2595 | is O
2596 | by O
2597 | no O
2598 | means O
2599 | unique O
2600 | , O
2601 | as O
2602 | one O
2603 | can O
2604 | postulate O
2605 | parameter O
2606 | sets O
2607 | that O
2608 | fulfil O
2609 | other O
2610 | requisites O
2611 | , O
2612 | such O
2613 | as O
2614 | being O
2615 | “ O
2616 | universal O
2617 | ” O
2618 | across O
2619 | the O
2620 | entire O
2621 | homologous O
2622 | series O
2623 | [ O
2624 | 119 O
2625 | ] O
2626 | or O
2627 | correlated O
2628 | to O
2629 | the O
2630 | critical O
2631 | properties O
2632 | [ O
2633 | 125 O
2634 | ] O
2635 | . O
2636 |
2637 | This O
2638 | study O
2639 | proposes O
2640 | a O
2641 | new B-Task
2642 | framework I-Task
2643 | of I-Task
2644 | a I-Task
2645 | numerical I-Task
2646 | modelling I-Task
2647 | of O
2648 | the O
2649 | gas B-Process
2650 | exchange I-Process
2651 | between O
2652 | air B-Material
2653 | and O
2654 | water B-Material
2655 | across O
2656 | their O
2657 | interface O
2658 | , O
2659 | and O
2660 | subsequent O
2661 | chemical B-Process
2662 | reaction I-Process
2663 | in I-Process
2664 | water I-Process
2665 | based O
2666 | on O
2667 | an O
2668 | extended O
2669 | two-compartment B-Process
2670 | model I-Process
2671 | . O
2672 | The O
2673 | major O
2674 | purpose O
2675 | of O
2676 | this O
2677 | study O
2678 | is O
2679 | to O
2680 | provide O
2681 | a O
2682 | fundamental B-Process
2683 | concept I-Process
2684 | for O
2685 | modelling B-Task
2686 | physicochemical I-Task
2687 | processes I-Task
2688 | of O
2689 | the O
2690 | gas B-Material
2691 | exchange O
2692 | , O
2693 | followed O
2694 | by O
2695 | the O
2696 | chemical B-Process
2697 | reaction I-Process
2698 | in I-Process
2699 | water I-Process
2700 | . O
2701 | Demonstrating O
2702 | fundamental O
2703 | data O
2704 | and O
2705 | knowledge O
2706 | on O
2707 | the O
2708 | important O
2709 | environmental O
2710 | transport O
2711 | phenomena O
2712 | , O
2713 | especially O
2714 | the O
2715 | effects B-Process
2716 | of I-Process
2717 | the I-Process
2718 | Schmidt I-Process
2719 | number I-Process
2720 | and O
2721 | the O
2722 | chemical B-Process
2723 | reaction I-Process
2724 | rate I-Process
2725 | on O
2726 | the O
2727 | gas B-Process
2728 | exchange I-Process
2729 | mechanisms I-Process
2730 | across I-Process
2731 | the I-Process
2732 | interface I-Process
2733 | have O
2734 | also O
2735 | been O
2736 | attempted O
2737 | . O
2738 | The O
2739 | gas B-Process
2740 | exchange I-Process
2741 | processes I-Process
2742 | are O
2743 | separated O
2744 | into O
2745 | two O
2746 | physicochemical O
2747 | substeps O
2748 | , O
2749 | the O
2750 | first O
2751 | is O
2752 | the O
2753 | gas B-Process
2754 | – I-Process
2755 | liquid I-Process
2756 | equilibrium I-Process
2757 | between O
2758 | the O
2759 | two O
2760 | phases O
2761 | , O
2762 | and O
2763 | the O
2764 | second O
2765 | is O
2766 | the O
2767 | chemical B-Process
2768 | reaction I-Process
2769 | in I-Process
2770 | the I-Process
2771 | water I-Process
2772 | phase I-Process
2773 | . O
2774 | A O
2775 | first-order O
2776 | , O
2777 | irreversible B-Process
2778 | chemical I-Process
2779 | reaction I-Process
2780 | of O
2781 | the O
2782 | gaseous B-Material
2783 | material I-Material
2784 | after O
2785 | its O
2786 | uptake O
2787 | into O
2788 | the O
2789 | water B-Material
2790 | phase I-Material
2791 | is O
2792 | assumed O
2793 | here O
2794 | to O
2795 | simplify O
2796 | interactions O
2797 | of O
2798 | the O
2799 | chemical B-Process
2800 | reactions I-Process
2801 | and O
2802 | turbulent B-Process
2803 | transport I-Process
2804 | phenomena I-Process
2805 | in I-Process
2806 | water I-Process
2807 | . O
2808 | While O
2809 | a O
2810 | traditional O
2811 | two-compartment B-Process
2812 | model I-Process
2813 | assumes O
2814 | uniform O
2815 | concentration O
2816 | of O
2817 | a O
2818 | material O
2819 | in O
2820 | each O
2821 | compartment O
2822 | , O
2823 | the O
2824 | present O
2825 | two-compartment O
2826 | model O
2827 | uses O
2828 | a O
2829 | computational B-Process
2830 | fluid I-Process
2831 | dynamics I-Process
2832 | ( O
2833 | CFD B-Process
2834 | ) O
2835 | technique O
2836 | in O
2837 | the O
2838 | water B-Material
2839 | compartment O
2840 | to O
2841 | evaluate B-Task
2842 | temporal I-Task
2843 | development I-Task
2844 | of I-Task
2845 | three-dimensional I-Task
2846 | profiles I-Task
2847 | of I-Task
2848 | the I-Task
2849 | velocity I-Task
2850 | and I-Task
2851 | concentration I-Task
2852 | fields I-Task
2853 | . O
2854 | A O
2855 | direct B-Process
2856 | numerical I-Process
2857 | simulation I-Process
2858 | ( O
2859 | DNS B-Process
2860 | ) O
2861 | approach O
2862 | is O
2863 | used O
2864 | to O
2865 | evaluate B-Task
2866 | profiles I-Task
2867 | of I-Task
2868 | fluid I-Task
2869 | velocities I-Task
2870 | and I-Task
2871 | concentrations I-Task
2872 | in I-Task
2873 | water I-Task
2874 | , O
2875 | and O
2876 | several O
2877 | important O
2878 | turbulence O
2879 | statistics O
2880 | have O
2881 | been O
2882 | evaluated O
2883 | without O
2884 | using O
2885 | turbulent O
2886 | closures O
2887 | , O
2888 | and O
2889 | subgrid-scale B-Process
2890 | models I-Process
2891 | . O
2892 | We O
2893 | assume O
2894 | that O
2895 | a O
2896 | fluid B-Process
2897 | flow I-Process
2898 | in I-Process
2899 | the I-Process
2900 | water I-Process
2901 | phase I-Process
2902 | is O
2903 | a O
2904 | well-developed O
2905 | turbulent O
2906 | water O
2907 | layer O
2908 | of O
2909 | a O
2910 | low O
2911 | Reynolds O
2912 | number O
2913 | , O
2914 | and O
2915 | the O
2916 | Schmidt O
2917 | number O
2918 | is O
2919 | varied O
2920 | from O
2921 | 1 O
2922 | to O
2923 | 8 O
2924 | to O
2925 | observe B-Task
2926 | the I-Task
2927 | effects I-Task
2928 | of I-Task
2929 | the I-Task
2930 | molecular I-Task
2931 | diffusion I-Task
2932 | of O
2933 | the O
2934 | gas B-Material
2935 | in O
2936 | sub-interface O
2937 | water B-Material
2938 | on O
2939 | the O
2940 | gas B-Material
2941 | exchange O
2942 | rate O
2943 | at O
2944 | the O
2945 | interface O
2946 | . O
2947 | Six O
2948 | degrees O
2949 | of O
2950 | the O
2951 | nondimensional B-Process
2952 | chemical I-Process
2953 | reaction I-Process
2954 | rate I-Process
2955 | are O
2956 | used O
2957 | to O
2958 | find O
2959 | the O
2960 | effect B-Task
2961 | of I-Task
2962 | the I-Task
2963 | chemical I-Task
2964 | reaction I-Task
2965 | rate I-Task
2966 | on I-Task
2967 | the I-Task
2968 | gas I-Task
2969 | exchange I-Task
2970 | mechanisms I-Task
2971 | . O
2972 | Extrapolations O
2973 | of O
2974 | the O
2975 | gas B-Process
2976 | exchange I-Process
2977 | rates I-Process
2978 | and O
2979 | the O
2980 | related O
2981 | transport B-Process
2982 | phenomena I-Process
2983 | toward O
2984 | larger O
2985 | Schmidt O
2986 | number O
2987 | and O
2988 | the O
2989 | faster O
2990 | chemical B-Process
2991 | reaction I-Process
2992 | rate O
2993 | will O
2994 | also O
2995 | be O
2996 | examined O
2997 | to O
2998 | predict B-Task
2999 | the I-Task
3000 | gas I-Task
3001 | exchange I-Task
3002 | processes I-Task
3003 | of O
3004 | the O
3005 | actual O
3006 | gases B-Material
3007 | of O
3008 | Sc B-Material
3009 | ∼ I-Material
3010 | O I-Material
3011 | ( I-Material
3012 | 102 I-Material
3013 | ) I-Material
3014 | based O
3015 | on O
3016 | results O
3017 | from O
3018 | the O
3019 | present O
3020 | numerical B-Task
3021 | experiments I-Task
3022 | . O
3023 |
3024 | Although O
3025 | the O
3026 | free B-Task
3027 | Kelvin I-Task
3028 | wave I-Task
3029 | problem I-Task
3030 | is O
3031 | of O
3032 | considerable O
3033 | theoretical O
3034 | importance O
3035 | , O
3036 | problems B-Task
3037 | with I-Task
3038 | forcing I-Task
3039 | and I-Task
3040 | damping I-Task
3041 | have O
3042 | greater O
3043 | practical O
3044 | importance O
3045 | . O
3046 | In O
3047 | nature O
3048 | , O
3049 | the O
3050 | forcing O
3051 | could O
3052 | be O
3053 | due O
3054 | to O
3055 | a O
3056 | wind B-Material
3057 | stress O
3058 | at O
3059 | the O
3060 | free O
3061 | surface O
3062 | or O
3063 | an O
3064 | astronomical B-Process
3065 | tidal I-Process
3066 | potential I-Process
3067 | , O
3068 | and O
3069 | the O
3070 | damping B-Process
3071 | could O
3072 | be O
3073 | due O
3074 | to O
3075 | the O
3076 | turbulent B-Process
3077 | stress I-Process
3078 | of I-Process
3079 | a I-Process
3080 | bottom I-Process
3081 | boundary I-Process
3082 | layer I-Process
3083 | . O
3084 | Regardless O
3085 | of O
3086 | the O
3087 | details O
3088 | , O
3089 | the O
3090 | forced B-Process
3091 | response I-Process
3092 | is O
3093 | composed O
3094 | of O
3095 | shallow-water B-Material
3096 | waves I-Material
3097 | , O
3098 | possibly O
3099 | including O
3100 | Kelvin B-Material
3101 | waves I-Material
3102 | , O
3103 | with O
3104 | the O
3105 | largest O
3106 | amplitudes O
3107 | in O
3108 | waves O
3109 | with O
3110 | a O
3111 | natural B-Process
3112 | frequency I-Process
3113 | ωf B-Process
3114 | close O
3115 | to O
3116 | that O
3117 | of O
3118 | the O
3119 | forcing B-Process
3120 | frequency I-Process
3121 | ω B-Process
3122 | ; O
3123 | various O
3124 | examples O
3125 | of O
3126 | this O
3127 | sort O
3128 | are O
3129 | given O
3130 | in O
3131 | Chapters O
3132 | 9 O
3133 | and O
3134 | 10 O
3135 | of O
3136 | Gill O
3137 | [ O
3138 | 16 O
3139 | ] O
3140 | . O
3141 | When O
3142 | ω O
3143 | ≈ O
3144 | ωf B-Process
3145 | , O
3146 | there O
3147 | is O
3148 | a O
3149 | large O
3150 | amplitude O
3151 | near-resonant O
3152 | response O
3153 | , O
3154 | the O
3155 | size O
3156 | of O
3157 | which O
3158 | is O
3159 | sensitive O
3160 | to O
3161 | the O
3162 | weak B-Process
3163 | damping I-Process
3164 | and O
3165 | | B-Process
3166 | ω I-Process
3167 | − I-Process
3168 | ωf I-Process
3169 | | I-Process
3170 | . O
3171 | Thus O
3172 | , O
3173 | in O
3174 | numerical B-Task
3175 | solutions I-Task
3176 | of O
3177 | near-resonantly B-Material
3178 | forced I-Material
3179 | waves I-Material
3180 | , O
3181 | we O
3182 | anticipate O
3183 | that O
3184 | errors O
3185 | in O
3186 | ωf B-Process
3187 | ( O
3188 | associated O
3189 | with O
3190 | the O
3191 | spatial B-Process
3192 | discretisation I-Process
3193 | ) O
3194 | could O
3195 | lead O
3196 | to O
3197 | non-trivial O
3198 | errors O
3199 | in O
3200 | the O
3201 | forced O
3202 | response O
3203 | . O
3204 |
3205 | A O
3206 | fully-coupled B-Process
3207 | numerical I-Process
3208 | framework I-Process
3209 | for O
3210 | two-phase B-Process
3211 | flows I-Process
3212 | with O
3213 | an O
3214 | implicit O
3215 | implementation O
3216 | of O
3217 | surface B-Process
3218 | tension I-Process
3219 | has O
3220 | been O
3221 | introduced O
3222 | in O
3223 | this O
3224 | article O
3225 | . O
3226 | This O
3227 | fully-coupled B-Process
3228 | framework I-Process
3229 | has O
3230 | then O
3231 | been O
3232 | used O
3233 | to O
3234 | compare B-Task
3235 | the I-Task
3236 | influence I-Task
3237 | of O
3238 | the O
3239 | surface B-Process
3240 | tension I-Process
3241 | treatment I-Process
3242 | on O
3243 | the O
3244 | time-step B-Process
3245 | restrictions I-Process
3246 | resulting I-Process
3247 | from I-Process
3248 | capillary I-Process
3249 | waves I-Process
3250 | . O
3251 | The O
3252 | conducted O
3253 | study O
3254 | demonstrates O
3255 | that O
3256 | restrictions B-Process
3257 | on I-Process
3258 | the I-Process
3259 | numerical I-Process
3260 | time-step I-Process
3261 | resulting I-Process
3262 | from I-Process
3263 | capillary I-Process
3264 | waves I-Process
3265 | are O
3266 | valid O
3267 | and O
3268 | unchanged O
3269 | regardless O
3270 | of O
3271 | the O
3272 | numerical B-Process
3273 | treatment I-Process
3274 | of I-Process
3275 | surface I-Process
3276 | tension I-Process
3277 | . O
3278 | Since O
3279 | surface O
3280 | tension O
3281 | is O
3282 | not O
3283 | a O
3284 | function O
3285 | of O
3286 | pressure O
3287 | or O
3288 | velocity O
3289 | , O
3290 | the O
3291 | change O
3292 | in O
3293 | implementation O
3294 | does O
3295 | not O
3296 | affect O
3297 | the O
3298 | matrix O
3299 | coefficients O
3300 | of O
3301 | the O
3302 | primitive O
3303 | variables O
3304 | and O
3305 | , O
3306 | thus O
3307 | , O
3308 | numerical O
3309 | stability O
3310 | is O
3311 | independent O
3312 | of O
3313 | the O
3314 | treatment B-Task
3315 | of I-Task
3316 | surface I-Task
3317 | tension I-Task
3318 | . O
3319 | Further O
3320 | analysis O
3321 | shows O
3322 | that O
3323 | the O
3324 | capillary O
3325 | time-step O
3326 | constraint O
3327 | is O
3328 | a O
3329 | requirement O
3330 | imposed O
3331 | by O
3332 | the O
3333 | spatiotemporal B-Task
3334 | sampling I-Task
3335 | of I-Task
3336 | capillary I-Task
3337 | waves I-Task
3338 | , O
3339 | which O
3340 | is O
3341 | independent O
3342 | of O
3343 | the O
3344 | applied B-Process
3345 | numerical I-Process
3346 | methodology I-Process
3347 | . O
3348 |
3349 | The O
3350 | remainder O
3351 | of O
3352 | our O
3353 | discussion O
3354 | proceeds O
3355 | as O
3356 | follows O
3357 | . O
3358 | In O
3359 | Section O
3360 | 2 O
3361 | we O
3362 | briefly O
3363 | describe O
3364 | the O
3365 | problem B-Task
3366 | of I-Task
3367 | cell I-Task
3368 | tracking I-Task
3369 | and O
3370 | introduce B-Task
3371 | our I-Task
3372 | approach I-Task
3373 | to I-Task
3374 | cell I-Task
3375 | tracking I-Task
3376 | , O
3377 | which O
3378 | may O
3379 | be O
3380 | regarded O
3381 | as O
3382 | fitting O
3383 | a O
3384 | mathematical B-Process
3385 | model I-Process
3386 | to O
3387 | experimental B-Material
3388 | image I-Material
3389 | data I-Material
3390 | sets I-Material
3391 | . O
3392 | We O
3393 | present O
3394 | the O
3395 | geometric B-Process
3396 | evolution I-Process
3397 | law I-Process
3398 | model I-Process
3399 | we O
3400 | seek O
3401 | to O
3402 | fit O
3403 | , O
3404 | which O
3405 | is O
3406 | a O
3407 | simplification O
3408 | of O
3409 | recently O
3410 | developed O
3411 | models O
3412 | in O
3413 | the O
3414 | literature O
3415 | that O
3416 | show O
3417 | good O
3418 | agreement O
3419 | with O
3420 | experiments O
3421 | [ O
3422 | 8,10 O
3423 | – O
3424 | 12,4,13,9 O
3425 | ] O
3426 | . O
3427 | We O
3428 | finish O
3429 | Section O
3430 | 2 O
3431 | by O
3432 | reformulating O
3433 | our B-Process
3434 | model I-Process
3435 | into O
3436 | the O
3437 | phase B-Process
3438 | field I-Process
3439 | framework I-Process
3440 | , O
3441 | which O
3442 | appears O
3443 | more O
3444 | suitable O
3445 | for O
3446 | the O
3447 | problem O
3448 | in O
3449 | hand O
3450 | , O
3451 | and O
3452 | we O
3453 | formulate O
3454 | the O
3455 | cell B-Task
3456 | tracking I-Task
3457 | problem I-Task
3458 | as O
3459 | a O
3460 | PDE B-Task
3461 | constrained I-Task
3462 | optimisation I-Task
3463 | problem I-Task
3464 | . O
3465 | In O
3466 | Section O
3467 | 3 O
3468 | we O
3469 | propose O
3470 | an O
3471 | algorithm B-Process
3472 | for O
3473 | the O
3474 | resolution O
3475 | of O
3476 | the O
3477 | PDE B-Task
3478 | constrained I-Task
3479 | optimisation I-Task
3480 | problem I-Task
3481 | and O
3482 | we O
3483 | discuss O
3484 | some O
3485 | practical O
3486 | aspects O
3487 | related O
3488 | to O
3489 | the O
3490 | implementation O
3491 | . O
3492 | In O
3493 | particular O
3494 | we O
3495 | note O
3496 | that O
3497 | the O
3498 | theoretical B-Process
3499 | and I-Process
3500 | computational I-Process
3501 | framework I-Process
3502 | may O
3503 | be O
3504 | applied O
3505 | directly O
3506 | to O
3507 | multi-cell B-Material
3508 | image I-Material
3509 | data I-Material
3510 | sets I-Material
3511 | and O
3512 | raw B-Material
3513 | image I-Material
3514 | data I-Material
3515 | sets I-Material
3516 | ( O
3517 | of O
3518 | sufficient O
3519 | quality O
3520 | ) O
3521 | without O
3522 | segmentation B-Process
3523 | . O
3524 | In O
3525 | Section O
3526 | 4 O
3527 | we O
3528 | present O
3529 | some O
3530 | numerical O
3531 | examples O
3532 | for O
3533 | the O
3534 | case O
3535 | of O
3536 | 2d O
3537 | single O
3538 | and O
3539 | multi-cell O
3540 | image B-Material
3541 | data I-Material
3542 | sets I-Material
3543 | . O
3544 | Finally O
3545 | in O
3546 | Section O
3547 | 5 O
3548 | we O
3549 | present O
3550 | some O
3551 | conclusions O
3552 | of O
3553 | our O
3554 | study O
3555 | and O
3556 | discuss O
3557 | future O
3558 | extensions O
3559 | and O
3560 | applications O
3561 | of O
3562 | the O
3563 | work O
3564 | . O
3565 |
3566 | The B-Task
3567 | dynamics I-Task
3568 | of I-Task
3569 | various I-Task
3570 | physical I-Task
3571 | phenomena I-Task
3572 | , O
3573 | such O
3574 | as O
3575 | the O
3576 | movement B-Process
3577 | of I-Process
3578 | pendulums I-Process
3579 | , I-Process
3580 | planets I-Process
3581 | , I-Process
3582 | or I-Process
3583 | water I-Process
3584 | waves I-Process
3585 | can O
3586 | be O
3587 | described O
3588 | in O
3589 | a O
3590 | variational B-Process
3591 | framework I-Process
3592 | . O
3593 | The O
3594 | development O
3595 | of O
3596 | variational B-Process
3597 | principles I-Process
3598 | for O
3599 | classical O
3600 | mechanics O
3601 | traces O
3602 | back O
3603 | to O
3604 | Euler O
3605 | , O
3606 | Lagrange O
3607 | , O
3608 | and O
3609 | Hamilton O
3610 | ; O
3611 | an O
3612 | overview O
3613 | of O
3614 | this O
3615 | history O
3616 | can O
3617 | be O
3618 | found O
3619 | in O
3620 | [ O
3621 | 1,19 O
3622 | ] O
3623 | . O
3624 | This O
3625 | approach B-Process
3626 | allows O
3627 | to O
3628 | express B-Task
3629 | all I-Task
3630 | the I-Task
3631 | dynamics I-Task
3632 | of I-Task
3633 | a I-Task
3634 | system I-Task
3635 | in O
3636 | a O
3637 | single B-Process
3638 | functional I-Process
3639 | – O
3640 | the O
3641 | Lagrangian B-Process
3642 | – O
3643 | which O
3644 | is O
3645 | an O
3646 | action B-Process
3647 | integral I-Process
3648 | . O
3649 | Hamiltonian B-Process
3650 | mechanics I-Process
3651 | is O
3652 | a O
3653 | reformulation B-Process
3654 | of I-Process
3655 | Lagrangian I-Process
3656 | mechanics I-Process
3657 | which O
3658 | provides O
3659 | a O
3660 | convenient O
3661 | framework B-Material
3662 | to O
3663 | study B-Task
3664 | the I-Task
3665 | symmetry I-Task
3666 | properties I-Task
3667 | of I-Task
3668 | a I-Task
3669 | system I-Task
3670 | . O
3671 | This O
3672 | is O
3673 | expressed O
3674 | by O
3675 | Noether O
3676 | 's O
3677 | theorem O
3678 | which O
3679 | establishes O
3680 | the O
3681 | direct O
3682 | connection O
3683 | between O
3684 | the O
3685 | symmetry O
3686 | properties O
3687 | of O
3688 | Hamiltonian B-Process
3689 | systems I-Process
3690 | and O
3691 | conservation O
3692 | laws O
3693 | . O
3694 | When O
3695 | one O
3696 | approximates O
3697 | the O
3698 | system B-Process
3699 | numerically O
3700 | , O
3701 | it O
3702 | is O
3703 | advantageous O
3704 | to O
3705 | preserve O
3706 | the O
3707 | Hamiltonian O
3708 | structure O
3709 | also O
3710 | at O
3711 | the O
3712 | discrete O
3713 | level O
3714 | . O
3715 | Given O
3716 | that O
3717 | Hamiltonian B-Process
3718 | systems I-Process
3719 | are O
3720 | abundant O
3721 | in O
3722 | nature O
3723 | , O
3724 | their O
3725 | numerical B-Task
3726 | approximation I-Task
3727 | is O
3728 | therefore O
3729 | a O
3730 | topic O
3731 | of O
3732 | significant O
3733 | relevance O
3734 | . O
3735 |
3736 | As O
3737 | discussed O
3738 | above O
3739 | , O
3740 | proper B-Task
3741 | inclusion I-Task
3742 | of I-Task
3743 | these I-Task
3744 | interactions I-Task
3745 | requires O
3746 | segment B-Process
3747 | synchronization I-Process
3748 | after I-Process
3749 | every I-Process
3750 | iteration I-Process
3751 | . O
3752 | In O
3753 | order O
3754 | to O
3755 | minimize B-Task
3756 | simulation I-Task
3757 | errors I-Task
3758 | due O
3759 | to O
3760 | incorrect O
3761 | values O
3762 | of O
3763 | the O
3764 | interactions O
3765 | potential O
3766 | , O
3767 | segments B-Process
3768 | are I-Process
3769 | synchronized I-Process
3770 | after I-Process
3771 | every I-Process
3772 | iteration I-Process
3773 | . O
3774 | Although O
3775 | relatively O
3776 | long O
3777 | communication O
3778 | times O
3779 | between O
3780 | remote O
3781 | processors B-Material
3782 | may O
3783 | hinder O
3784 | this O
3785 | process O
3786 | in O
3787 | typical O
3788 | parallel B-Material
3789 | computers I-Material
3790 | , O
3791 | this O
3792 | is O
3793 | not O
3794 | the O
3795 | case O
3796 | for O
3797 | GPGPU B-Material
3798 | architectures I-Material
3799 | . O
3800 | Still O
3801 | , O
3802 | full O
3803 | recalculation B-Process
3804 | of I-Process
3805 | the I-Process
3806 | interaction I-Process
3807 | potential I-Process
3808 | after O
3809 | each O
3810 | iteration O
3811 | is O
3812 | time O
3813 | consuming O
3814 | . O
3815 | Instead O
3816 | , O
3817 | the O
3818 | algorithm B-Process
3819 | corrects B-Process
3820 | the I-Process
3821 | current I-Process
3822 | potential I-Process
3823 | by O
3824 | adding B-Process
3825 | dipole I-Process
3826 | contributions I-Process
3827 | for O
3828 | every O
3829 | nearby O
3830 | charge O
3831 | that O
3832 | hopped O
3833 | during O
3834 | the O
3835 | previous O
3836 | iteration O
3837 | . O
3838 | Full O
3839 | updates O
3840 | of O
3841 | the O
3842 | interaction B-Process
3843 | potential I-Process
3844 | are O
3845 | only O
3846 | required O
3847 | for O
3848 | the O
3849 | grid O
3850 | points O
3851 | that O
3852 | are O
3853 | related O
3854 | to O
3855 | charges O
3856 | that O
3857 | hopped O
3858 | during O
3859 | the O
3860 | last O
3861 | iteration O
3862 | . O
3863 | Accumulative O
3864 | rounding O
3865 | errors O
3866 | that O
3867 | arise O
3868 | due O
3869 | to O
3870 | repetitive O
3871 | addition O
3872 | and O
3873 | subtraction O
3874 | are O
3875 | solve O
3876 | this O
3877 | by O
3878 | rounding O
3879 | all O
3880 | interaction O
3881 | potentials O
3882 | to O
3883 | a O
3884 | uniformly O
3885 | spaced O
3886 | range O
3887 | of O
3888 | floating O
3889 | point O
3890 | numbers O
3891 | . O
3892 |
3893 | The O
3894 | need O
3895 | to O
3896 | represent B-Task
3897 | scale I-Task
3898 | interactions I-Task
3899 | in O
3900 | weather B-Process
3901 | and I-Process
3902 | climate I-Process
3903 | prediction I-Process
3904 | models I-Process
3905 | has O
3906 | , O
3907 | for O
3908 | many O
3909 | decades O
3910 | , O
3911 | motivated O
3912 | research O
3913 | into O
3914 | the O
3915 | use O
3916 | of O
3917 | adaptive B-Material
3918 | meshes I-Material
3919 | [ O
3920 | 3,34,38 O
3921 | ] O
3922 | . O
3923 | R-adaptivity B-Process
3924 | – O
3925 | mesh B-Material
3926 | redistribution O
3927 | – O
3928 | involves O
3929 | deforming B-Process
3930 | a I-Process
3931 | mesh I-Process
3932 | in O
3933 | order O
3934 | to O
3935 | vary O
3936 | local O
3937 | resolution O
3938 | and O
3939 | was O
3940 | first O
3941 | considered O
3942 | for O
3943 | atmospheric B-Process
3944 | modelling I-Process
3945 | more O
3946 | than O
3947 | twenty O
3948 | years O
3949 | ago O
3950 | by O
3951 | Dietachmayer O
3952 | and O
3953 | Droegemeier O
3954 | [ O
3955 | 14 O
3956 | ] O
3957 | . O
3958 | It O
3959 | is O
3960 | an O
3961 | attractive O
3962 | form O
3963 | of O
3964 | adaptivity B-Process
3965 | since O
3966 | it O
3967 | does O
3968 | not O
3969 | involve O
3970 | altering B-Process
3971 | the I-Process
3972 | mesh I-Process
3973 | connectivity I-Process
3974 | , O
3975 | does O
3976 | not O
3977 | create O
3978 | load O
3979 | balancing O
3980 | problems O
3981 | because O
3982 | points O
3983 | are O
3984 | never O
3985 | created O
3986 | or O
3987 | destroyed O
3988 | , O
3989 | does O
3990 | not O
3991 | require O
3992 | mapping B-Process
3993 | of I-Process
3994 | solutions I-Process
3995 | between I-Process
3996 | meshes I-Process
3997 | [ O
3998 | 26 O
3999 | ] O
4000 | , O
4001 | does O
4002 | not O
4003 | lead O
4004 | to O
4005 | sudden O
4006 | changes O
4007 | in O
4008 | resolution O
4009 | and O
4010 | can O
4011 | be O
4012 | retro-fitted O
4013 | into O
4014 | existing O
4015 | models O
4016 | . O
4017 | Variational B-Process
4018 | methods I-Process
4019 | exist O
4020 | which O
4021 | attempt O
4022 | to O
4023 | control B-Task
4024 | resolution I-Task
4025 | in I-Task
4026 | different I-Task
4027 | directions I-Task
4028 | for I-Task
4029 | r-adaptive I-Task
4030 | meshes I-Task
4031 | ( O
4032 | e.g. O
4033 | [ O
4034 | 23,25 O
4035 | ]) O
4036 | . O
4037 | Alternatively O
4038 | , O
4039 | the O
4040 | solution O
4041 | of O
4042 | the O
4043 | Monge B-Process
4044 | – I-Process
4045 | Ampère I-Process
4046 | equation I-Process
4047 | to O
4048 | generate O
4049 | an O
4050 | optimally B-Material
4051 | transported I-Material
4052 | ( I-Material
4053 | OT I-Material
4054 | ) I-Material
4055 | mesh I-Material
4056 | based O
4057 | on O
4058 | a O
4059 | scalar B-Process
4060 | valued I-Process
4061 | monitor I-Process
4062 | function I-Process
4063 | is O
4064 | a O
4065 | useful O
4066 | form O
4067 | of O
4068 | r-adaptive B-Process
4069 | mesh I-Process
4070 | generation I-Process
4071 | because O
4072 | it O
4073 | generates O
4074 | a O
4075 | mesh O
4076 | equidistributed O
4077 | with O
4078 | respect O
4079 | to O
4080 | a O
4081 | monitor B-Process
4082 | function I-Process
4083 | and O
4084 | does O
4085 | not O
4086 | lead O
4087 | to O
4088 | mesh B-Process
4089 | tangling I-Process
4090 | [ O
4091 | 7 O
4092 | ] O
4093 | . O
4094 | We O
4095 | will O
4096 | see O
4097 | that O
4098 | the O
4099 | optimal B-Task
4100 | transport I-Task
4101 | problem I-Task
4102 | on I-Task
4103 | the I-Task
4104 | sphere I-Task
4105 | leads O
4106 | to O
4107 | a O
4108 | slightly O
4109 | different O
4110 | equation O
4111 | of O
4112 | Monge B-Process
4113 | – I-Process
4114 | Ampère I-Process
4115 | type O
4116 | , O
4117 | which O
4118 | has O
4119 | not O
4120 | before O
4121 | been O
4122 | solved O
4123 | numerically O
4124 | on O
4125 | the O
4126 | surface O
4127 | of O
4128 | a O
4129 | sphere B-Material
4130 | , O
4131 | which O
4132 | would O
4133 | be O
4134 | necessary O
4135 | for O
4136 | weather B-Task
4137 | and I-Task
4138 | climate I-Task
4139 | prediction I-Task
4140 | using O
4141 | r-adaptivity B-Process
4142 | . O
4143 |
4144 | The O
4145 | four O
4146 | bounding B-Material
4147 | PCM I-Material
4148 | wastes I-Material
4149 | , O
4150 | given O
4151 | in O
4152 | Table O
4153 | 1 O
4154 | , O
4155 | were O
4156 | simulated O
4157 | using O
4158 | the O
4159 | most O
4160 | appropriate O
4161 | materials O
4162 | and O
4163 | geometries O
4164 | . O
4165 | “ B-Material
4166 | Mock I-Material
4167 | up I-Material
4168 | ” I-Material
4169 | PCM I-Material
4170 | drums I-Material
4171 | were O
4172 | assembled O
4173 | using O
4174 | the O
4175 | following O
4176 | components O
4177 | : O
4178 | PCM O
4179 | drums O
4180 | were O
4181 | simulated O
4182 | using O
4183 | mild B-Material
4184 | steel I-Material
4185 | paint I-Material
4186 | cans I-Material
4187 | and I-Material
4188 | lids I-Material
4189 | ( O
4190 | Fenton O
4191 | Packaging O
4192 | Ltd. O
4193 | ) O
4194 | ; O
4195 | PVC B-Material
4196 | bags I-Material
4197 | were O
4198 | replicated O
4199 | using O
4200 | identical B-Material
4201 | PVC I-Material
4202 | sheeting I-Material
4203 | ( O
4204 | Romar O
4205 | Workwear O
4206 | Ltd. O
4207 | ) O
4208 | ; O
4209 | the O
4210 | metallic B-Material
4211 | waste I-Material
4212 | was O
4213 | simulated O
4214 | using O
4215 | commercial B-Material
4216 | grade I-Material
4217 | 18 I-Material
4218 | / I-Material
4219 | 8 I-Material
4220 | stainless I-Material
4221 | steel I-Material
4222 | , O
4223 | aluminium B-Material
4224 | and O
4225 | copper B-Material
4226 | ( O
4227 | Avus O
4228 | Metals O
4229 | & O
4230 | Plastics O
4231 | Ltd. O
4232 | ) O
4233 | , O
4234 | and O
4235 | lead B-Material
4236 | shot I-Material
4237 | ( O
4238 | Aldrich O
4239 | ) O
4240 | ; O
4241 | the O
4242 | inorganic B-Material
4243 | waste I-Material
4244 | was O
4245 | simulated O
4246 | using O
4247 | waste B-Material
4248 | Pyrex I-Material
4249 | labware I-Material
4250 | , O
4251 | crushed O
4252 | masonry B-Material
4253 | , O
4254 | concrete B-Material
4255 | and O
4256 | window B-Material
4257 | glass I-Material
4258 | ; O
4259 | CeO2 B-Material
4260 | ( O
4261 | from O
4262 | Acros O
4263 | Organics O
4264 | , O
4265 | > O
4266 | 99.9 O
4267 | % O
4268 | ; O
4269 | dried O
4270 | 15h O
4271 | at O
4272 | 600 O
4273 | ° O
4274 | C O
4275 | ) O
4276 | was O
4277 | used O
4278 | as O
4279 | a O
4280 | PuO2 B-Material
4281 | surrogate I-Material
4282 | . O
4283 | Commercially O
4284 | available O
4285 | ground O
4286 | , O
4287 | granulated O
4288 | blast-furnace B-Material
4289 | slag I-Material
4290 | “ I-Material
4291 | Calumite I-Material
4292 | ” I-Material
4293 | was O
4294 | used O
4295 | as O
4296 | an O
4297 | additive O
4298 | [ O
4299 | 27 O
4300 | ] O
4301 | . O
4302 | The O
4303 | analysed O
4304 | chemical O
4305 | composition O
4306 | is O
4307 | given O
4308 | in O
4309 | Table O
4310 | 3 O
4311 | . O
4312 | Calumite O
4313 | is O
4314 | a O
4315 | powdered B-Material
4316 | material I-Material
4317 | , O
4318 | with O
4319 | a O
4320 | typical O
4321 | particle B-Material
4322 | size O
4323 | distribution O
4324 | between O
4325 | limits O
4326 | of O
4327 | ca O
4328 | . O
4329 | 40 O
4330 | to O
4331 | ca O
4332 | . O
4333 | 400μm O
4334 | . O
4335 |
4336 | There O
4337 | is O
4338 | still O
4339 | some O
4340 | debate O
4341 | about O
4342 | the O
4343 | crystal B-Material
4344 | structure O
4345 | and O
4346 | composition O
4347 | of O
4348 | the O
4349 | fine B-Material
4350 | oxides I-Material
4351 | found O
4352 | in O
4353 | ODS B-Material
4354 | steels I-Material
4355 | and O
4356 | a O
4357 | number O
4358 | of O
4359 | different O
4360 | phases O
4361 | have O
4362 | been O
4363 | both O
4364 | proposed O
4365 | and O
4366 | identified O
4367 | . O
4368 | A O
4369 | complete B-Task
4370 | characterisation I-Task
4371 | of I-Task
4372 | the I-Task
4373 | oxide I-Task
4374 | particles I-Task
4375 | , O
4376 | including O
4377 | crystal B-Material
4378 | structure O
4379 | and O
4380 | composition O
4381 | , O
4382 | is O
4383 | needed O
4384 | as O
4385 | different O
4386 | phases O
4387 | and O
4388 | chemical O
4389 | variants O
4390 | of O
4391 | a O
4392 | single O
4393 | structure O
4394 | have O
4395 | been O
4396 | shown O
4397 | to O
4398 | respond O
4399 | differently O
4400 | to O
4401 | high O
4402 | temperatures O
4403 | and O
4404 | irradiation B-Process
4405 | . O
4406 | Ribis O
4407 | and O
4408 | de O
4409 | Carlan O
4410 | [ O
4411 | 6 O
4412 | ] O
4413 | have O
4414 | studied O
4415 | the O
4416 | coarsening O
4417 | characteristics O
4418 | of O
4419 | Y2O3 B-Material
4420 | and O
4421 | Y2Ti2O7 B-Material
4422 | oxides I-Material
4423 | at O
4424 | high O
4425 | temperatures O
4426 | . O
4427 | They O
4428 | show O
4429 | that O
4430 | the O
4431 | increase O
4432 | in O
4433 | particle B-Material
4434 | size O
4435 | is O
4436 | greater O
4437 | for O
4438 | the O
4439 | non-Ti O
4440 | containing O
4441 | phase O
4442 | . O
4443 | Similarly O
4444 | , O
4445 | Ratti O
4446 | et O
4447 | al O
4448 | . O
4449 | [ O
4450 | 9 O
4451 | ] O
4452 | , O
4453 | although O
4454 | they O
4455 | do O
4456 | not O
4457 | allude O
4458 | to O
4459 | specific O
4460 | oxide O
4461 | phases O
4462 | , O
4463 | have O
4464 | shown O
4465 | that O
4466 | small O
4467 | Ti B-Material
4468 | additions O
4469 | to O
4470 | an O
4471 | 18 O
4472 | % O
4473 | Cr O
4474 | ODS O
4475 | alloy O
4476 | dramatically O
4477 | reduces O
4478 | the O
4479 | coarsening O
4480 | rates O
4481 | of O
4482 | dispersoids O
4483 | when O
4484 | compared O
4485 | to O
4486 | an O
4487 | equivalent O
4488 | alloy O
4489 | without O
4490 | titanium O
4491 | . O
4492 | For O
4493 | example O
4494 | , O
4495 | Ribis O
4496 | indicates O
4497 | that O
4498 | coarsening O
4499 | rates O
4500 | may O
4501 | be O
4502 | controlled O
4503 | by O
4504 | interfacial O
4505 | energy O
4506 | between O
4507 | the O
4508 | secondary O
4509 | phase O
4510 | particles O
4511 | and O
4512 | the O
4513 | matrix O
4514 | ; O
4515 | he O
4516 | points O
4517 | out O
4518 | that O
4519 | the O
4520 | resistance O
4521 | to O
4522 | coarsening O
4523 | observed O
4524 | in O
4525 | the O
4526 | Y O
4527 | , O
4528 | Ti O
4529 | , O
4530 | O O
4531 | system O
4532 | is O
4533 | probably O
4534 | the O
4535 | result O
4536 | of O
4537 | a O
4538 | very O
4539 | low O
4540 | interface O
4541 | energy O
4542 | and O
4543 | this O
4544 | would O
4545 | differ O
4546 | from O
4547 | one O
4548 | phase O
4549 | to O
4550 | another O
4551 | . O
4552 | Whittle O
4553 | et O
4554 | al O
4555 | . O
4556 | [ O
4557 | 10 O
4558 | ] O
4559 | have O
4560 | shown O
4561 | that O
4562 | pyrochlore O
4563 | and O
4564 | structures O
4565 | closely O
4566 | related O
4567 | to O
4568 | the O
4569 | pyrochlore O
4570 | structure O
4571 | respond O
4572 | in O
4573 | different O
4574 | ways O
4575 | to O
4576 | irradiation O
4577 | . O
4578 | They O
4579 | revealed O
4580 | that O
4581 | oxide B-Material
4582 | structure O
4583 | and O
4584 | variations O
4585 | in O
4586 | composition O
4587 | can O
4588 | affect O
4589 | their O
4590 | ability O
4591 | to O
4592 | withstand O
4593 | and O
4594 | recover O
4595 | from O
4596 | irradiation O
4597 | induced O
4598 | damage O
4599 | . O
4600 |
4601 | Zirconium B-Material
4602 | alloys I-Material
4603 | are O
4604 | used O
4605 | as O
4606 | fuel O
4607 | cladding O
4608 | in O
4609 | pressurised O
4610 | and O
4611 | boiling O
4612 | water O
4613 | nuclear B-Material
4614 | reactors I-Material
4615 | . O
4616 | As O
4617 | such O
4618 | these O
4619 | materials O
4620 | are O
4621 | exposed O
4622 | to O
4623 | a O
4624 | large O
4625 | number O
4626 | of O
4627 | environmental O
4628 | factors O
4629 | that O
4630 | will O
4631 | promote O
4632 | degradation B-Process
4633 | mechanisms I-Process
4634 | such O
4635 | as O
4636 | oxidation B-Process
4637 | . O
4638 | At O
4639 | high O
4640 | burn-ups O
4641 | , O
4642 | i.e. O
4643 | extended O
4644 | service O
4645 | life O
4646 | , O
4647 | oxidation O
4648 | and O
4649 | the O
4650 | associated O
4651 | hydrogen B-Process
4652 | pick-up I-Process
4653 | can O
4654 | be O
4655 | a O
4656 | limiting O
4657 | factor O
4658 | in O
4659 | terms O
4660 | of O
4661 | fuel B-Material
4662 | efficiency O
4663 | and O
4664 | safety O
4665 | . O
4666 | The O
4667 | oxidation B-Process
4668 | kinetics O
4669 | for O
4670 | many O
4671 | zirconium B-Material
4672 | alloys I-Material
4673 | are O
4674 | cyclical O
4675 | , O
4676 | demonstrating O
4677 | a O
4678 | series O
4679 | of O
4680 | approximately O
4681 | cubic O
4682 | kinetic O
4683 | curves O
4684 | separated O
4685 | by O
4686 | transitions O
4687 | [ O
4688 | 1 O
4689 | – O
4690 | 5 O
4691 | ] O
4692 | . O
4693 | These O
4694 | transitions O
4695 | are O
4696 | typified O
4697 | by O
4698 | a O
4699 | breakdown O
4700 | in O
4701 | the O
4702 | protective O
4703 | character O
4704 | of O
4705 | the O
4706 | oxide B-Material
4707 | and O
4708 | are O
4709 | potentially O
4710 | linked O
4711 | to O
4712 | a O
4713 | number O
4714 | of O
4715 | mechanical O
4716 | issues O
4717 | . O
4718 | Understanding B-Task
4719 | how I-Task
4720 | these I-Task
4721 | issues I-Task
4722 | influence I-Task
4723 | oxidation I-Task
4724 | is O
4725 | a O
4726 | key O
4727 | to O
4728 | developing B-Task
4729 | a I-Task
4730 | full I-Task
4731 | mechanistic I-Task
4732 | understanding I-Task
4733 | of I-Task
4734 | the I-Task
4735 | corrosion I-Task
4736 | process I-Task
4737 | . O
4738 |
4739 | The O
4740 | formulation O
4741 | in O
4742 | Table O
4743 | 1 O
4744 | was O
4745 | derived O
4746 | by O
4747 | an O
4748 | empirical O
4749 | approach O
4750 | and O
4751 | led O
4752 | to O
4753 | a O
4754 | non-classical B-Material
4755 | glass I-Material
4756 | matrix I-Material
4757 | . O
4758 | Carter O
4759 | et O
4760 | al O
4761 | . O
4762 | [ O
4763 | 3 O
4764 | ] O
4765 | and O
4766 | Zhang O
4767 | et O
4768 | al O
4769 | . O
4770 | [ O
4771 | 4 O
4772 | ] O
4773 | took O
4774 | a O
4775 | more O
4776 | systematic O
4777 | approach O
4778 | to O
4779 | such O
4780 | glass-ceramic B-Material
4781 | wasteforms I-Material
4782 | . O
4783 | These O
4784 | wasteforms O
4785 | were O
4786 | targeted O
4787 | at O
4788 | Hanford B-Material
4789 | K-basin I-Material
4790 | sludges I-Material
4791 | and O
4792 | the O
4793 | immobilisation B-Task
4794 | of I-Task
4795 | the I-Task
4796 | primary I-Task
4797 | waste I-Task
4798 | stream I-Task
4799 | from I-Task
4800 | production I-Task
4801 | of I-Task
4802 | molybdenum-99 I-Task
4803 | at O
4804 | the O
4805 | Australian O
4806 | Nuclear O
4807 | Science O
4808 | and O
4809 | Technology O
4810 | Organisation O
4811 | site O
4812 | in O
4813 | Sydney O
4814 | respectively O
4815 | . O
4816 | In O
4817 | the O
4818 | work O
4819 | of O
4820 | Carter O
4821 | et O
4822 | al. O
4823 | and O
4824 | Zhang O
4825 | et O
4826 | al. O
4827 | the O
4828 | intended O
4829 | crystalline B-Material
4830 | phase O
4831 | was O
4832 | the O
4833 | closely O
4834 | related O
4835 | titanate B-Material
4836 | pyrochlore I-Material
4837 | , O
4838 | CaUTi2O7 B-Material
4839 | . O
4840 | The O
4841 | glass B-Material
4842 | matrix I-Material
4843 | was O
4844 | formulated O
4845 | such O
4846 | that O
4847 | the O
4848 | trivalent O
4849 | species O
4850 | in O
4851 | the O
4852 | glass B-Material
4853 | network I-Material
4854 | , O
4855 | boron B-Material
4856 | and O
4857 | aluminium B-Material
4858 | , O
4859 | were O
4860 | charge O
4861 | compensated O
4862 | on O
4863 | a O
4864 | molar O
4865 | basis O
4866 | by O
4867 | sodium B-Material
4868 | . O
4869 | The O
4870 | stoichiometric O
4871 | composition O
4872 | of O
4873 | the O
4874 | glass B-Material
4875 | in O
4876 | this O
4877 | wasteform O
4878 | was O
4879 | Na2AlBSi6O16 B-Material
4880 | . O
4881 | This O
4882 | glass B-Material
4883 | provides O
4884 | a O
4885 | method O
4886 | by O
4887 | which O
4888 | the O
4889 | glass B-Material
4890 | composition I-Material
4891 | can O
4892 | be O
4893 | varied O
4894 | systematically O
4895 | . O
4896 | Given O
4897 | that O
4898 | the O
4899 | initial O
4900 | observations O
4901 | inferred O
4902 | an O
4903 | important O
4904 | role O
4905 | played O
4906 | by O
4907 | alumina B-Material
4908 | , O
4909 | it O
4910 | was O
4911 | decided O
4912 | to O
4913 | prepare O
4914 | a O
4915 | suite O
4916 | of O
4917 | zirconolite B-Material
4918 | glass-ceramics I-Material
4919 | in O
4920 | which O
4921 | the O
4922 | glass B-Material
4923 | matrix I-Material
4924 | was O
4925 | defined O
4926 | by O
4927 | Na2Al1 B-Material
4928 | + I-Material
4929 | xB1 I-Material
4930 | – I-Material
4931 | xSi6O16 I-Material
4932 | to O
4933 | investigate B-Task
4934 | the I-Task
4935 | role I-Task
4936 | played I-Task
4937 | by I-Task
4938 | glass I-Task
4939 | composition I-Task
4940 | in I-Task
4941 | controlling I-Task
4942 | crystalline I-Task
4943 | phase I-Task
4944 | stability I-Task
4945 | . O
4946 | The O
4947 | x O
4948 | = O
4949 | 1 O
4950 | end O
4951 | member O
4952 | gives O
4953 | the O
4954 | mineral B-Material
4955 | albite I-Material
4956 | , O
4957 | NaAlSi3O8 B-Material
4958 | . O
4959 | The O
4960 | melting O
4961 | point O
4962 | of O
4963 | albite B-Material
4964 | is O
4965 | 1120 O
4966 | ° O
4967 | C O
4968 | [ O
4969 | 5 O
4970 | ] O
4971 | and O
4972 | the O
4973 | composition O
4974 | cools O
4975 | to O
4976 | a O
4977 | glass B-Material
4978 | at O
4979 | the O
4980 | cooling O
4981 | rates O
4982 | that O
4983 | occur O
4984 | during O
4985 | a O
4986 | HIP O
4987 | cycle O
4988 | . O
4989 | From O
4990 | the O
4991 | available O
4992 | phase O
4993 | diagrams O
4994 | , O
4995 | [ O
4996 | 6 O
4997 | ] O
4998 | no O
4999 | boron B-Material
5000 | analogue O
5001 | for O
5002 | albite B-Material
5003 | was O
5004 | shown O
5005 | , O
5006 | and O
5007 | the O
5008 | liquidus O
5009 | estimated O
5010 | from O
5011 | the O
5012 | relevant O
5013 | phase O
5014 | diagram O
5015 | is O
5016 | 1100 O
5017 | – O
5018 | 1200 O
5019 | ° O
5020 | C O
5021 | . O
5022 | No O
5023 | phase O
5024 | diagrams O
5025 | for O
5026 | the O
5027 | quaternary O
5028 | system O
5029 | Na2O B-Material
5030 | – I-Material
5031 | Al2O3 I-Material
5032 | – I-Material
5033 | B2O3 I-Material
5034 | – I-Material
5035 | SiO2 I-Material
5036 | could O
5037 | be O
5038 | found O
5039 | . O
5040 |
5041 | Structural O
5042 | properties O
5043 | are O
5044 | well O
5045 | reproduced O
5046 | by O
5047 | all O
5048 | models O
5049 | ( O
5050 | Table O
5051 | 2 O
5052 | ) O
5053 | , O
5054 | but O
5055 | the O
5056 | significant O
5057 | improvement O
5058 | of O
5059 | our O
5060 | potential O
5061 | stands O
5062 | in O
5063 | the O
5064 | elastic O
5065 | constants O
5066 | which O
5067 | relate O
5068 | to O
5069 | how O
5070 | the O
5071 | system O
5072 | responds O
5073 | to O
5074 | stress O
5075 | . O
5076 | Indeed O
5077 | , O
5078 | structure O
5079 | and O
5080 | elasticity O
5081 | are O
5082 | important O
5083 | parameters O
5084 | for O
5085 | elucidating B-Task
5086 | grain I-Task
5087 | boundary I-Task
5088 | stability I-Task
5089 | . O
5090 | All O
5091 | potential O
5092 | models O
5093 | correctly O
5094 | predict B-Task
5095 | the I-Task
5096 | relative I-Task
5097 | stability I-Task
5098 | of I-Task
5099 | the I-Task
5100 | defect I-Task
5101 | energies I-Task
5102 | . O
5103 | The O
5104 | Morelon B-Process
5105 | potential I-Process
5106 | model I-Process
5107 | performed O
5108 | best O
5109 | as O
5110 | it O
5111 | was O
5112 | specifically O
5113 | derived O
5114 | to O
5115 | replicate B-Task
5116 | defect I-Task
5117 | formation I-Task
5118 | energies I-Task
5119 | , O
5120 | but O
5121 | it O
5122 | largely O
5123 | underestimates O
5124 | the O
5125 | bulk O
5126 | modulus O
5127 | . O
5128 | The O
5129 | energies O
5130 | calculated O
5131 | with O
5132 | the O
5133 | Morl B-Process
5134 | and I-Process
5135 | the I-Process
5136 | Arima I-Process
5137 | potential I-Process
5138 | models I-Process
5139 | are O
5140 | overestimated O
5141 | ; O
5142 | this O
5143 | is O
5144 | a O
5145 | known O
5146 | disadvantage O
5147 | of O
5148 | using O
5149 | rigid B-Process
5150 | ion I-Process
5151 | models I-Process
5152 | as O
5153 | the O
5154 | ionic O
5155 | polarisability O
5156 | is O
5157 | not O
5158 | taken O
5159 | into O
5160 | account O
5161 | . O
5162 | For O
5163 | completeness O
5164 | , O
5165 | we O
5166 | report O
5167 | two O
5168 | shell B-Process
5169 | models I-Process
5170 | with O
5171 | the O
5172 | best O
5173 | results O
5174 | given O
5175 | by O
5176 | the O
5177 | Catlow B-Process
5178 | potential I-Process
5179 | model I-Process
5180 | . O
5181 | The O
5182 | Morl B-Process
5183 | , I-Process
5184 | along I-Process
5185 | with I-Process
5186 | the I-Process
5187 | Grimes I-Process
5188 | shell I-Process
5189 | potential I-Process
5190 | model I-Process
5191 | , O
5192 | accurately O
5193 | reproduce B-Task
5194 | the I-Task
5195 | activation I-Task
5196 | energy I-Task
5197 | of I-Task
5198 | oxygen I-Task
5199 | migration I-Task
5200 | ( O
5201 | the O
5202 | migration B-Process
5203 | path I-Process
5204 | was O
5205 | the O
5206 | lowest O
5207 | energy O
5208 | and O
5209 | most O
5210 | favourable O
5211 | diffusion B-Process
5212 | mechanism I-Process
5213 | observed O
5214 | in O
5215 | bulk O
5216 | UO2 B-Material
5217 | [ O
5218 | 1 O
5219 | ]) O
5220 | . O
5221 | The O
5222 | major O
5223 | deficiency O
5224 | of O
5225 | the O
5226 | Morl B-Process
5227 | potential I-Process
5228 | is O
5229 | that O
5230 | the O
5231 | cation B-Material
5232 | defect O
5233 | energies O
5234 | are O
5235 | high O
5236 | , O
5237 | and O
5238 | hence O
5239 | the O
5240 | number O
5241 | of O
5242 | cation O
5243 | defects O
5244 | will O
5245 | be O
5246 | underestimated O
5247 | . O
5248 | However O
5249 | , O
5250 | this O
5251 | should O
5252 | not O
5253 | be O
5254 | an O
5255 | issue O
5256 | unless O
5257 | this O
5258 | model O
5259 | was O
5260 | applied O
5261 | to O
5262 | processes O
5263 | such O
5264 | as O
5265 | grain B-Process
5266 | growth I-Process
5267 | where O
5268 | cation O
5269 | mobility O
5270 | will O
5271 | contribute O
5272 | . O
5273 |
5274 | Hydrides B-Material
5275 | , O
5276 | once O
5277 | precipitated O
5278 | in O
5279 | zirconium B-Material
5280 | , O
5281 | degrade O
5282 | the O
5283 | mechanical O
5284 | properties O
5285 | of O
5286 | a O
5287 | component O
5288 | , O
5289 | leading O
5290 | to O
5291 | reductions O
5292 | in O
5293 | tensile O
5294 | strength O
5295 | , O
5296 | ductility O
5297 | and O
5298 | fracture O
5299 | toughness O
5300 | [ O
5301 | 35 O
5302 | – O
5303 | 40 O
5304 | ] O
5305 | . O
5306 | These O
5307 | changes O
5308 | can O
5309 | ultimately O
5310 | compromise O
5311 | the O
5312 | integrity O
5313 | of O
5314 | cladding B-Process
5315 | during O
5316 | normal O
5317 | operating O
5318 | life O
5319 | , O
5320 | accident O
5321 | conditions O
5322 | and O
5323 | fuel B-Material
5324 | storage O
5325 | [ O
5326 | 13 O
5327 | ] O
5328 | . O
5329 | As O
5330 | well O
5331 | as O
5332 | the O
5333 | degradation O
5334 | of O
5335 | mechanical O
5336 | properties O
5337 | , O
5338 | the O
5339 | presence O
5340 | of O
5341 | hydrides B-Material
5342 | can O
5343 | also O
5344 | affect O
5345 | phenomena O
5346 | like O
5347 | pellet B-Process
5348 | cladding I-Process
5349 | mechanical I-Process
5350 | interaction I-Process
5351 | ( O
5352 | PCMI B-Process
5353 | ) O
5354 | ; O
5355 | or O
5356 | introduce O
5357 | mechanisms O
5358 | for O
5359 | failure O
5360 | , O
5361 | such O
5362 | as O
5363 | delayed B-Process
5364 | hydride I-Process
5365 | cracking I-Process
5366 | ( O
5367 | DHC B-Process
5368 | ) O
5369 | . O
5370 | The O
5371 | former O
5372 | mechanism O
5373 | is O
5374 | the O
5375 | product O
5376 | of O
5377 | thermal B-Process
5378 | expansion I-Process
5379 | in O
5380 | fuel B-Material
5381 | pellets I-Material
5382 | introducing O
5383 | stresses O
5384 | into O
5385 | the O
5386 | cladding B-Process
5387 | , O
5388 | which O
5389 | may O
5390 | then O
5391 | lead O
5392 | to O
5393 | the O
5394 | formation O
5395 | of O
5396 | cracks O
5397 | in O
5398 | areas O
5399 | made O
5400 | brittle O
5401 | by O
5402 | large O
5403 | hydride B-Material
5404 | concentrations O
5405 | [ O
5406 | 13 O
5407 | ] O
5408 | . O
5409 | The O
5410 | latter O
5411 | mechanism O
5412 | , O
5413 | DHC B-Process
5414 | , O
5415 | is O
5416 | a O
5417 | sub-critical O
5418 | , O
5419 | time O
5420 | dependent O
5421 | cracking B-Process
5422 | phenomenon I-Process
5423 | that O
5424 | requires O
5425 | long O
5426 | range O
5427 | hydrogen B-Material
5428 | diffusion O
5429 | for O
5430 | repeated O
5431 | local B-Task
5432 | hydride I-Task
5433 | growth I-Task
5434 | and O
5435 | fracture O
5436 | at O
5437 | a O
5438 | hydrostatic B-Process
5439 | tensile I-Process
5440 | stress I-Process
5441 | raiser I-Process
5442 | [ O
5443 | 5,41,42 O
5444 | ] O
5445 | . O
5446 | The O
5447 | process O
5448 | occurs O
5449 | over O
5450 | an O
5451 | extended O
5452 | period O
5453 | of O
5454 | time O
5455 | under O
5456 | a O
5457 | continuously O
5458 | applied O
5459 | load O
5460 | that O
5461 | is O
5462 | below O
5463 | the O
5464 | yield O
5465 | stress O
5466 | of O
5467 | the O
5468 | material O
5469 | [ O
5470 | 5,41,42 O
5471 | ] O
5472 | . O
5473 |
5474 | Uranium B-Material
5475 | carbide I-Material
5476 | was O
5477 | traditionally O
5478 | used O
5479 | as O
5480 | fuel B-Material
5481 | kernel I-Material
5482 | for O
5483 | the O
5484 | US O
5485 | version O
5486 | of O
5487 | pebble B-Material
5488 | bed I-Material
5489 | reactors I-Material
5490 | as O
5491 | opposed O
5492 | to O
5493 | the O
5494 | German O
5495 | version O
5496 | based O
5497 | on O
5498 | uranium B-Material
5499 | dioxide I-Material
5500 | . O
5501 | For O
5502 | the O
5503 | Generation B-Material
5504 | IV I-Material
5505 | nuclear I-Material
5506 | systems I-Material
5507 | , O
5508 | mixed B-Material
5509 | uranium I-Material
5510 | – I-Material
5511 | plutonium I-Material
5512 | carbides I-Material
5513 | ( B-Material
5514 | U I-Material
5515 | , I-Material
5516 | Pu I-Material
5517 | ) I-Material
5518 | C I-Material
5519 | constitute O
5520 | the O
5521 | primary O
5522 | option O
5523 | for O
5524 | the O
5525 | gas B-Material
5526 | fast I-Material
5527 | reactors I-Material
5528 | ( O
5529 | GFR B-Material
5530 | ) O
5531 | and O
5532 | UCO B-Material
5533 | is O
5534 | the O
5535 | first O
5536 | candidate O
5537 | for O
5538 | the O
5539 | very B-Material
5540 | high I-Material
5541 | temperature I-Material
5542 | reactor I-Material
5543 | ( O
5544 | VHTR B-Material
5545 | ) O
5546 | . O
5547 | In O
5548 | the O
5549 | former O
5550 | case O
5551 | the O
5552 | fuel B-Material
5553 | high O
5554 | actinide B-Material
5555 | density O
5556 | and O
5557 | thermal O
5558 | conductivity O
5559 | are O
5560 | exploited O
5561 | in O
5562 | view O
5563 | of O
5564 | high O
5565 | burnup B-Process
5566 | performance O
5567 | . O
5568 | In O
5569 | the O
5570 | latter O
5571 | , O
5572 | UCO B-Material
5573 | is O
5574 | a O
5575 | good O
5576 | compromise O
5577 | between O
5578 | oxides B-Material
5579 | and O
5580 | carbides B-Material
5581 | both O
5582 | in O
5583 | terms O
5584 | of O
5585 | thermal O
5586 | conductivity O
5587 | and O
5588 | fissile O
5589 | density O
5590 | . O
5591 | However O
5592 | , O
5593 | in O
5594 | the O
5595 | American O
5596 | VHTR B-Material
5597 | design O
5598 | , O
5599 | the O
5600 | fuel B-Material
5601 | is O
5602 | a O
5603 | 3:1 O
5604 | ratio O
5605 | of O
5606 | UO2 B-Material
5607 | : O
5608 | UC2 B-Material
5609 | for O
5610 | one O
5611 | essential O
5612 | reason O
5613 | , O
5614 | well O
5615 | explained O
5616 | by O
5617 | Olander O
5618 | [ O
5619 | 2 O
5620 | ] O
5621 | in O
5622 | a O
5623 | recent O
5624 | publication O
5625 | . O
5626 | During O
5627 | burnup B-Process
5628 | , O
5629 | pure O
5630 | UO2 B-Material
5631 | fuel I-Material
5632 | tends O
5633 | to O
5634 | oxidize O
5635 | to O
5636 | UO2 B-Material
5637 | + I-Material
5638 | x I-Material
5639 | . O
5640 | UO2 O
5641 | + O
5642 | x O
5643 | reacts O
5644 | with O
5645 | the O
5646 | pyrocarbon B-Material
5647 | coating I-Material
5648 | layer I-Material
5649 | according O
5650 | to O
5651 | the O
5652 | equilibrium O
5653 | :( O
5654 | 1 O
5655 | ) O
5656 | UO2 B-Material
5657 | + I-Material
5658 | x I-Material
5659 | + O
5660 | xC B-Material
5661 | → O
5662 | UO2 B-Material
5663 | + O
5664 | xCO O
5665 |
5666 | The O
5667 | Magnox B-Material
5668 | reactors I-Material
5669 | represent O
5670 | the O
5671 | first O
5672 | generation O
5673 | of O
5674 | gas-cooled B-Material
5675 | reactors I-Material
5676 | in O
5677 | the O
5678 | UK O
5679 | that O
5680 | used O
5681 | carbon B-Material
5682 | dioxide I-Material
5683 | ( O
5684 | CO2 B-Material
5685 | ) O
5686 | as O
5687 | the O
5688 | primary O
5689 | coolant B-Material
5690 | and O
5691 | a O
5692 | honeycomb B-Material
5693 | network I-Material
5694 | of I-Material
5695 | graphite I-Material
5696 | bricks I-Material
5697 | to O
5698 | provide O
5699 | neutron B-Process
5700 | moderation I-Process
5701 | . O
5702 | During O
5703 | reactor B-Material
5704 | operation O
5705 | significant O
5706 | amounts O
5707 | of O
5708 | carbon B-Material
5709 | monoxide I-Material
5710 | ( O
5711 | CO B-Material
5712 | ) O
5713 | was O
5714 | produced O
5715 | from O
5716 | the O
5717 | CO2 B-Material
5718 | coolant I-Material
5719 | . O
5720 | This O
5721 | CO B-Material
5722 | in O
5723 | turn O
5724 | can O
5725 | be O
5726 | radiolytically B-Process
5727 | polymerised I-Process
5728 | to O
5729 | form B-Task
5730 | a I-Task
5731 | carbonaceous I-Task
5732 | deposit I-Task
5733 | on I-Task
5734 | free I-Task
5735 | surfaces I-Task
5736 | [ O
5737 | 12 O
5738 | ] O
5739 | . O
5740 | This O
5741 | non-graphitic B-Material
5742 | carbon I-Material
5743 | deposit I-Material
5744 | is O
5745 | significantly O
5746 | more O
5747 | chemically O
5748 | reactive O
5749 | to O
5750 | air B-Material
5751 | than O
5752 | the O
5753 | underlying O
5754 | graphite B-Material
5755 | [ O
5756 | 12,13 O
5757 | ] O
5758 | . O
5759 | During O
5760 | the O
5761 | lifetime O
5762 | of O
5763 | some O
5764 | Magnox B-Material
5765 | reactors I-Material
5766 | , O
5767 | small O
5768 | quantities O
5769 | of O
5770 | methane B-Material
5771 | gas I-Material
5772 | were O
5773 | injected O
5774 | into O
5775 | the O
5776 | coolant B-Material
5777 | gas I-Material
5778 | to O
5779 | inhibit B-Task
5780 | weight I-Task
5781 | loss I-Task
5782 | of I-Task
5783 | the I-Task
5784 | graphite I-Task
5785 | core I-Task
5786 | due I-Task
5787 | to I-Task
5788 | radiolytic I-Task
5789 | oxidation I-Task
5790 | [ O
5791 | 14 O
5792 | ] O
5793 | . O
5794 | Methane B-Material
5795 | ( O
5796 | CH4 B-Material
5797 | ) O
5798 | is O
5799 | a O
5800 | precursor O
5801 | for O
5802 | carbonaceous B-Material
5803 | deposits I-Material
5804 | that O
5805 | form O
5806 | a O
5807 | sacrificial O
5808 | layer O
5809 | protecting O
5810 | the O
5811 | underlying O
5812 | graphite B-Material
5813 | from O
5814 | excessive B-Process
5815 | weight I-Process
5816 | loss I-Process
5817 | [ O
5818 | 15 O
5819 | ] O
5820 | and O
5821 | reduction B-Process
5822 | in I-Process
5823 | mechanical I-Process
5824 | strength I-Process
5825 | [ O
5826 | 16 O
5827 | ] O
5828 | . O
5829 | It O
5830 | is O
5831 | assumed O
5832 | nitrogen B-Material
5833 | incorporation O
5834 | during O
5835 | deposit O
5836 | formation O
5837 | is O
5838 | the O
5839 | subsequent O
5840 | production O
5841 | route O
5842 | for O
5843 | the O
5844 | high O
5845 | 14C O
5846 | levels O
5847 | observed O
5848 | . O
5849 |
5850 | An O
5851 | essential O
5852 | part O
5853 | of O
5854 | nuclear B-Task
5855 | reactor I-Task
5856 | analysis I-Task
5857 | is O
5858 | the O
5859 | prediction B-Task
5860 | of I-Task
5861 | the I-Task
5862 | three-dimensional I-Task
5863 | space-time I-Task
5864 | kinetics I-Task
5865 | of I-Task
5866 | neutrons I-Task
5867 | in O
5868 | a O
5869 | relatively O
5870 | large O
5871 | , O
5872 | finite O
5873 | , O
5874 | heterogeneous O
5875 | , O
5876 | three-dimensional O
5877 | reactor B-Material
5878 | core I-Material
5879 | . O
5880 | In O
5881 | a O
5882 | majority O
5883 | of O
5884 | safety B-Task
5885 | analyses I-Task
5886 | the O
5887 | prediction B-Task
5888 | of I-Task
5889 | reactor I-Task
5890 | physics I-Task
5891 | responses I-Task
5892 | is O
5893 | performed O
5894 | using O
5895 | neutron B-Material
5896 | diffusion O
5897 | theory O
5898 | applied O
5899 | to O
5900 | three-dimensional O
5901 | systems O
5902 | , O
5903 | with O
5904 | inputs O
5905 | usually O
5906 | derived O
5907 | from O
5908 | deterministic B-Process
5909 | neutron I-Process
5910 | transport I-Process
5911 | solutions I-Process
5912 | of O
5913 | two-dimensional B-Process
5914 | lattice I-Process
5915 | geometries I-Process
5916 | . O
5917 | There O
5918 | has O
5919 | been O
5920 | increased O
5921 | activity O
5922 | related O
5923 | to O
5924 | uncertainty O
5925 | and O
5926 | sensitivity O
5927 | in O
5928 | reactor B-Task
5929 | physics I-Task
5930 | calculations I-Task
5931 | , O
5932 | and O
5933 | the O
5934 | Organization O
5935 | for O
5936 | Economic O
5937 | Cooperation O
5938 | and O
5939 | Development O
5940 | – O
5941 | Nuclear O
5942 | Energy O
5943 | Agency O
5944 | ( O
5945 | OECD-NEA O
5946 | ) O
5947 | has O
5948 | sponsored O
5949 | an O
5950 | ongoing O
5951 | benchmark O
5952 | entitled O
5953 | “ O
5954 | Uncertainty B-Material
5955 | Analysis I-Material
5956 | in I-Material
5957 | Modelling I-Material
5958 | ” O
5959 | ( O
5960 | UAM B-Material
5961 | ) O
5962 | related O
5963 | to O
5964 | these O
5965 | efforts O
5966 | . O
5967 | The O
5968 | goal O
5969 | of O
5970 | this O
5971 | work O
5972 | is O
5973 | to O
5974 | offer O
5975 | a O
5976 | strategy B-Task
5977 | for I-Task
5978 | computing I-Task
5979 | lattice I-Task
5980 | sensitivities I-Task
5981 | using O
5982 | the O
5983 | DRAGON B-Material
5984 | lattice I-Material
5985 | code I-Material
5986 | and O
5987 | WIMS-D4 B-Material
5988 | multi-group I-Material
5989 | library I-Material
5990 | . O
5991 | Results O
5992 | are O
5993 | presented O
5994 | with O
5995 | comparison O
5996 | to O
5997 | those O
5998 | from O
5999 | TSUNAMI B-Process
6000 | , O
6001 | developed O
6002 | by O
6003 | Oak O
6004 | Ridge O
6005 | National O
6006 | Laboratories O
6007 | . O
6008 |
6009 | The O
6010 | pipes B-Material
6011 | under O
6012 | pressure O
6013 | in O
6014 | the O
6015 | RCS B-Material
6016 | or O
6017 | connected O
6018 | to O
6019 | RCS O
6020 | are O
6021 | usually O
6022 | made O
6023 | of O
6024 | austenitic B-Material
6025 | or I-Material
6026 | austenitic I-Material
6027 | & I-Material
6028 | ferritic I-Material
6029 | stainless I-Material
6030 | steel I-Material
6031 | . O
6032 | Most O
6033 | connections O
6034 | are O
6035 | welded O
6036 | . O
6037 | The O
6038 | pipes B-Material
6039 | may O
6040 | be O
6041 | exposed O
6042 | to O
6043 | various O
6044 | degradation O
6045 | phenomena O
6046 | ( O
6047 | diverse O
6048 | hazards O
6049 | , O
6050 | mechanical O
6051 | fatigue O
6052 | , O
6053 | thermal O
6054 | fatigue O
6055 | , O
6056 | stress O
6057 | corrosion O
6058 | , O
6059 | etc. O
6060 | ) O
6061 | . O
6062 | Event B-Task
6063 | screening I-Task
6064 | in O
6065 | the O
6066 | databases O
6067 | showed O
6068 | a O
6069 | total O
6070 | of O
6071 | 116 O
6072 | events O
6073 | ( O
6074 | 33 O
6075 | related O
6076 | to O
6077 | cracks O
6078 | and O
6079 | 83 O
6080 | to O
6081 | leaks O
6082 | ) O
6083 | . O
6084 | Three O
6085 | main O
6086 | causes O
6087 | for O
6088 | failure O
6089 | were O
6090 | identified O
6091 | , O
6092 | namely O
6093 | , O
6094 | fatigue O
6095 | , O
6096 | corrosion O
6097 | and O
6098 | the O
6099 | presence O
6100 | of O
6101 | manufacturing O
6102 | defects O
6103 | . O
6104 | Human O
6105 | factor O
6106 | induced O
6107 | defects O
6108 | proved O
6109 | to O
6110 | have O
6111 | little O
6112 | impact O
6113 | – O
6114 | less O
6115 | than O
6116 | 10 O
6117 | % O
6118 | of O
6119 | the O
6120 | cases O
6121 | could O
6122 | be O
6123 | attributed O
6124 | to O
6125 | operation O
6126 | errors O
6127 | . O
6128 | Fatigue O
6129 | was O
6130 | found O
6131 | being O
6132 | induced O
6133 | by O
6134 | several O
6135 | factors O
6136 | : O
6137 | excessive O
6138 | vibration O
6139 | , O
6140 | pressure O
6141 | shocks O
6142 | and O
6143 | the O
6144 | thermal O
6145 | regime O
6146 | of O
6147 | operating O
6148 | the O
6149 | pipe B-Material
6150 | , O
6151 | as O
6152 | well O
6153 | as O
6154 | by O
6155 | combinations O
6156 | of O
6157 | these O
6158 | factors O
6159 | . O
6160 | Corrosion O
6161 | was O
6162 | induced O
6163 | , O
6164 | in O
6165 | most O
6166 | of O
6167 | the O
6168 | cases O
6169 | , O
6170 | by O
6171 | a O
6172 | non-appropriate O
6173 | choice O
6174 | of O
6175 | alloys B-Material
6176 | while O
6177 | not O
6178 | taking O
6179 | into O
6180 | account O
6181 | the O
6182 | chemical O
6183 | parameters O
6184 | of O
6185 | the O
6186 | fluid B-Material
6187 | inside O
6188 | pipes B-Material
6189 | . O
6190 | Manufacturing O
6191 | defects O
6192 | mostly O
6193 | dealt O
6194 | with O
6195 | welding O
6196 | related O
6197 | problems O
6198 | and O
6199 | deviation O
6200 | from O
6201 | the O
6202 | design O
6203 | documentation O
6204 | during O
6205 | post-weld O
6206 | heat O
6207 | treatment O
6208 | . O
6209 |
6210 | Historically O
6211 | , O
6212 | the O
6213 | interest O
6214 | in O
6215 | accurate O
6216 | measurement O
6217 | of O
6218 | DNI O
6219 | started O
6220 | decades O
6221 | ago O
6222 | . O
6223 | Early O
6224 | studies O
6225 | ( O
6226 | e.g. O
6227 | , O
6228 | Linke O
6229 | , O
6230 | 1931 O
6231 | ; O
6232 | Linke O
6233 | and O
6234 | Ulmitz O
6235 | , O
6236 | 1940 O
6237 | ) O
6238 | identified O
6239 | the O
6240 | difficulty O
6241 | of O
6242 | separating B-Task
6243 | the I-Task
6244 | measurement I-Task
6245 | of I-Task
6246 | DNI I-Task
6247 | from I-Task
6248 | that I-Task
6249 | of I-Task
6250 | the I-Task
6251 | diffuse I-Task
6252 | irradiance I-Task
6253 | in I-Task
6254 | the I-Task
6255 | immediate I-Task
6256 | vicinity I-Task
6257 | of I-Task
6258 | the I-Task
6259 | sun I-Task
6260 | , O
6261 | hereafter O
6262 | referred O
6263 | to O
6264 | as O
6265 | circumsolar O
6266 | irradiance O
6267 | . O
6268 | Pastiels O
6269 | ( O
6270 | 1959 O
6271 | ) O
6272 | conducted O
6273 | a O
6274 | detailed O
6275 | study B-Task
6276 | of I-Task
6277 | the I-Task
6278 | geometry I-Task
6279 | of I-Task
6280 | pyrheliometers I-Task
6281 | , I-Task
6282 | and I-Task
6283 | how I-Task
6284 | that I-Task
6285 | geometry I-Task
6286 | interacted I-Task
6287 | with I-Task
6288 | circumsolar I-Task
6289 | radiance I-Task
6290 | , O
6291 | using O
6292 | simplified O
6293 | representations O
6294 | of O
6295 | the O
6296 | latter O
6297 | . O
6298 | Various O
6299 | communications O
6300 | were O
6301 | then O
6302 | presented O
6303 | at O
6304 | a O
6305 | WMO O
6306 | Task O
6307 | Group O
6308 | meeting O
6309 | held O
6310 | in O
6311 | Belgium O
6312 | in O
6313 | 1966 O
6314 | ( O
6315 | WMO O
6316 | , O
6317 | 1967 O
6318 | ) O
6319 | to O
6320 | improve B-Task
6321 | the I-Task
6322 | accuracy I-Task
6323 | of I-Task
6324 | pyrheliometric I-Task
6325 | measurements I-Task
6326 | , I-Task
6327 | including I-Task
6328 | estimates I-Task
6329 | of I-Task
6330 | the I-Task
6331 | circumsolar I-Task
6332 | enhancement I-Task
6333 | . O
6334 | Ångström O
6335 | ( O
6336 | 1961 O
6337 | ) O
6338 | and O
6339 | Ångström O
6340 | and O
6341 | Rohde O
6342 | ( O
6343 | 1966 O
6344 | ) O
6345 | later O
6346 | contributed O
6347 | to O
6348 | the O
6349 | same O
6350 | topic O
6351 | , O
6352 | followed O
6353 | years O
6354 | later O
6355 | by O
6356 | Major O
6357 | ( O
6358 | 1973 O
6359 | , O
6360 | 1980 O
6361 | ) O
6362 | . O
6363 | The O
6364 | whole O
6365 | issue O
6366 | of O
6367 | instrument O
6368 | geometry O
6369 | vs. O
6370 | circumsolar O
6371 | irradiance O
6372 | was O
6373 | complex O
6374 | and O
6375 | confusing O
6376 | at O
6377 | the O
6378 | time O
6379 | because O
6380 | different O
6381 | makes O
6382 | and O
6383 | models O
6384 | of O
6385 | instruments O
6386 | had O
6387 | differing O
6388 | geometries O
6389 | . O
6390 | This O
6391 | was O
6392 | considerably O
6393 | simplified O
6394 | after O
6395 | WMO O
6396 | issued O
6397 | guidelines O
6398 | about O
6399 | the O
6400 | recommended O
6401 | geometry O
6402 | of O
6403 | pyrheliometers B-Material
6404 | , O
6405 | which O
6406 | led O
6407 | to O
6408 | a O
6409 | relatively O
6410 | “ O
6411 | standard O
6412 | ” O
6413 | geometry O
6414 | used O
6415 | in O
6416 | all O
6417 | recent O
6418 | instruments O
6419 | . O
6420 | The O
6421 | experimental O
6422 | issues O
6423 | related O
6424 | to O
6425 | the O
6426 | measurement O
6427 | of O
6428 | DNI O
6429 | are O
6430 | discussed O
6431 | in O
6432 | Section O
6433 | 3.2 O
6434 | . O
6435 |
6436 | The O
6437 | wind B-Process
6438 | speed I-Process
6439 | and I-Process
6440 | cloud I-Process
6441 | height I-Process
6442 | Markov I-Process
6443 | chains I-Process
6444 | are O
6445 | produced O
6446 | accounting O
6447 | for O
6448 | seasonal O
6449 | variations O
6450 | . O
6451 | A O
6452 | Markov B-Process
6453 | chain I-Process
6454 | is O
6455 | used O
6456 | for O
6457 | each O
6458 | variable O
6459 | representing O
6460 | each O
6461 | of O
6462 | the O
6463 | four O
6464 | seasons O
6465 | , O
6466 | capturing O
6467 | the O
6468 | variability O
6469 | at O
6470 | different O
6471 | times O
6472 | of O
6473 | the O
6474 | year O
6475 | , O
6476 | totalling O
6477 | four O
6478 | chains O
6479 | each O
6480 | . O
6481 | The O
6482 | okta B-Process
6483 | number I-Process
6484 | Markov I-Process
6485 | chains I-Process
6486 | also O
6487 | consider O
6488 | the O
6489 | effect O
6490 | of O
6491 | season O
6492 | , O
6493 | with O
6494 | the O
6495 | inclusion O
6496 | of O
6497 | impacts O
6498 | from O
6499 | pressure O
6500 | and O
6501 | diurnal O
6502 | variation O
6503 | . O
6504 | Eight O
6505 | okta B-Process
6506 | Markov I-Process
6507 | chains I-Process
6508 | are O
6509 | produced O
6510 | that O
6511 | are O
6512 | split O
6513 | by O
6514 | above O
6515 | and O
6516 | below O
6517 | average O
6518 | pressure O
6519 | for O
6520 | each O
6521 | season O
6522 | , O
6523 | and O
6524 | four O
6525 | additional O
6526 | morning O
6527 | okta O
6528 | Markov O
6529 | chains O
6530 | are O
6531 | produced O
6532 | to O
6533 | capture O
6534 | the O
6535 | diurnal O
6536 | variation O
6537 | for O
6538 | okta O
6539 | transitions O
6540 | between O
6541 | 00:00 O
6542 | and O
6543 | 05:00am O
6544 | for O
6545 | each O
6546 | season O
6547 | . O
6548 | The O
6549 | intent O
6550 | is O
6551 | to O
6552 | capture B-Task
6553 | the I-Task
6554 | variation I-Task
6555 | in I-Task
6556 | transition I-Task
6557 | probability I-Task
6558 | that O
6559 | occurs O
6560 | as O
6561 | a O
6562 | result O
6563 | of O
6564 | weather O
6565 | changes O
6566 | due O
6567 | to O
6568 | the O
6569 | presence O
6570 | of O
6571 | solar O
6572 | energy O
6573 | . O
6574 | 5am O
6575 | is O
6576 | considered O
6577 | the O
6578 | cut-off O
6579 | because O
6580 | it O
6581 | is O
6582 | a O
6583 | typical O
6584 | sunrise O
6585 | in O
6586 | the O
6587 | summer O
6588 | for O
6589 | the O
6590 | applied O
6591 | study O
6592 | locations O
6593 | . O
6594 | 5h O
6595 | represents O
6596 | 5 O
6597 | okta O
6598 | transitions O
6599 | and O
6600 | is O
6601 | considered O
6602 | an O
6603 | appropriate O
6604 | duration O
6605 | for O
6606 | the O
6607 | slight O
6608 | propensity O
6609 | to O
6610 | shift O
6611 | towards O
6612 | an O
6613 | increased O
6614 | okta O
6615 | to O
6616 | be O
6617 | represented O
6618 | , O
6619 | Fig. O
6620 | 8 O
6621 | demonstrates O
6622 | the O
6623 | diurnal O
6624 | transition O
6625 | differences O
6626 | . O
6627 | Fig. O
6628 | 2 O
6629 | visually O
6630 | demonstrates O
6631 | the O
6632 | mean O
6633 | okta B-Process
6634 | Markov I-Process
6635 | chain I-Process
6636 | for O
6637 | the O
6638 | entire O
6639 | year O
6640 | , O
6641 | whilst O
6642 | the O
6643 | effect O
6644 | of O
6645 | season O
6646 | can O
6647 | be O
6648 | seen O
6649 | in O
6650 | Fig. O
6651 | 11 O
6652 | . O
6653 |
6654 | In O
6655 | addition O
6656 | , O
6657 | the O
6658 | prediction B-Task
6659 | of I-Task
6660 | solar I-Task
6661 | cell I-Task
6662 | ’s I-Task
6663 | temperature I-Task
6664 | is O
6665 | very O
6666 | important O
6667 | for O
6668 | the O
6669 | electrical O
6670 | characterisation O
6671 | of O
6672 | CPV B-Process
6673 | modules O
6674 | . O
6675 | Rodrigo O
6676 | et O
6677 | al O
6678 | . O
6679 | ( O
6680 | 2014 O
6681 | ) O
6682 | reviewed O
6683 | various O
6684 | methods O
6685 | for O
6686 | the O
6687 | calculation B-Task
6688 | of I-Task
6689 | the I-Task
6690 | cell I-Task
6691 | temperature I-Task
6692 | in O
6693 | High B-Process
6694 | Concentrator I-Process
6695 | PV I-Process
6696 | ( O
6697 | HCPV B-Process
6698 | ) O
6699 | modules O
6700 | . O
6701 | The O
6702 | methods O
6703 | were O
6704 | categorised O
6705 | based O
6706 | on O
6707 | : O
6708 | ( O
6709 | 1 O
6710 | ) O
6711 | heat O
6712 | sink O
6713 | temperature O
6714 | , O
6715 | ( O
6716 | 2 O
6717 | ) O
6718 | electrical O
6719 | parameters O
6720 | and O
6721 | ( O
6722 | 3 O
6723 | ) O
6724 | atmospheric O
6725 | parameters O
6726 | . O
6727 | The O
6728 | first O
6729 | two O
6730 | categories O
6731 | are O
6732 | based O
6733 | on O
6734 | direct O
6735 | measurements O
6736 | of O
6737 | CPV B-Process
6738 | modules O
6739 | in O
6740 | indoor O
6741 | or O
6742 | outdoor O
6743 | experimental O
6744 | setups O
6745 | and O
6746 | presented O
6747 | the O
6748 | highest O
6749 | degree O
6750 | of O
6751 | accuracy O
6752 | ( O
6753 | Root O
6754 | Mean O
6755 | Square O
6756 | Error O
6757 | ( O
6758 | RMSE O
6759 | ) O
6760 | 1.7 O
6761 | – O
6762 | 2.5K O
6763 | ) O
6764 | . O
6765 | Most O
6766 | of O
6767 | the O
6768 | methods O
6769 | reviewed O
6770 | by O
6771 | Rodrigo O
6772 | et O
6773 | al O
6774 | . O
6775 | ( O
6776 | 2014 O
6777 | ) O
6778 | calculate B-Task
6779 | the I-Task
6780 | cell I-Task
6781 | temperature I-Task
6782 | at O
6783 | open-circuit B-Process
6784 | conditions I-Process
6785 | . O
6786 | Methods O
6787 | that O
6788 | predict O
6789 | the O
6790 | cell O
6791 | temperature O
6792 | at O
6793 | maximum B-Process
6794 | power I-Process
6795 | point I-Process
6796 | ( O
6797 | MPP B-Process
6798 | ) O
6799 | operation O
6800 | offer O
6801 | a O
6802 | more O
6803 | realistic O
6804 | approach O
6805 | since O
6806 | they O
6807 | include O
6808 | the O
6809 | electrical B-Process
6810 | energy I-Process
6811 | generation I-Process
6812 | of O
6813 | the O
6814 | solar B-Material
6815 | cells I-Material
6816 | ( O
6817 | i.e. O
6818 | real O
6819 | operating O
6820 | conditions O
6821 | ) O
6822 | ; O
6823 | Yandt O
6824 | et O
6825 | al O
6826 | . O
6827 | ( O
6828 | 2012 O
6829 | ) O
6830 | described O
6831 | a O
6832 | method O
6833 | predicting B-Task
6834 | the I-Task
6835 | cell I-Task
6836 | temperature I-Task
6837 | at I-Task
6838 | MPP I-Task
6839 | based O
6840 | on O
6841 | electrical O
6842 | parameters O
6843 | and O
6844 | Fernández O
6845 | et O
6846 | al O
6847 | . O
6848 | ( O
6849 | 2014b O
6850 | ) O
6851 | based O
6852 | on O
6853 | heat O
6854 | sink O
6855 | temperature O
6856 | with O
6857 | absolute O
6858 | RMSE O
6859 | 0.55 O
6860 | – O
6861 | 1.44K O
6862 | . O
6863 | Fernández O
6864 | et O
6865 | al O
6866 | . O
6867 | ( O
6868 | 2014a O
6869 | ) O
6870 | also O
6871 | proposed O
6872 | an O
6873 | artificial B-Process
6874 | neural I-Process
6875 | network I-Process
6876 | model I-Process
6877 | to O
6878 | estimate B-Task
6879 | the I-Task
6880 | cell I-Task
6881 | temperature I-Task
6882 | based O
6883 | on O
6884 | atmospheric O
6885 | parameters O
6886 | and O
6887 | an O
6888 | open-circuit B-Process
6889 | voltage I-Process
6890 | model I-Process
6891 | based O
6892 | on O
6893 | electrical O
6894 | parameters O
6895 | ( O
6896 | Fernandez O
6897 | et O
6898 | al. O
6899 | , O
6900 | 2013a O
6901 | ) O
6902 | offering O
6903 | good O
6904 | accuracy O
6905 | ( O
6906 | RMSE O
6907 | 3.2K O
6908 | and O
6909 | 2.5K O
6910 | respectively O
6911 | ( O
6912 | Rodrigo O
6913 | et O
6914 | al. O
6915 | , O
6916 | 2014 O
6917 | )) O
6918 | . O
6919 | The O
6920 | main O
6921 | disadvantage O
6922 | of O
6923 | the O
6924 | aforementioned O
6925 | methods O
6926 | is O
6927 | that O
6928 | an O
6929 | experimental O
6930 | setup O
6931 | is O
6932 | required O
6933 | to O
6934 | obtain O
6935 | the O
6936 | parameters O
6937 | used O
6938 | for O
6939 | the O
6940 | cell B-Task
6941 | temperature I-Task
6942 | calculation I-Task
6943 | . O
6944 |
6945 | Our O
6946 | procedure O
6947 | does O
6948 | not O
6949 | address O
6950 | the O
6951 | issue O
6952 | of O
6953 | how O
6954 | parameterizations B-Process
6955 | can O
6956 | vary O
6957 | for O
6958 | different O
6959 | flow B-Process
6960 | types O
6961 | . O
6962 | However O
6963 | , O
6964 | Edeling O
6965 | et O
6966 | al O
6967 | . O
6968 | [ O
6969 | 9 O
6970 | ] O
6971 | carried O
6972 | out O
6973 | separate O
6974 | calibrations O
6975 | for O
6976 | a O
6977 | set O
6978 | of O
6979 | 13 O
6980 | boundary-layer B-Process
6981 | flows I-Process
6982 | . O
6983 | They O
6984 | summarized O
6985 | this O
6986 | information O
6987 | across O
6988 | calibrations O
6989 | by O
6990 | computing O
6991 | Highest B-Process
6992 | Posterior-Density I-Process
6993 | ( O
6994 | HPD B-Process
6995 | ) O
6996 | intervals O
6997 | , O
6998 | and O
6999 | subsequently O
7000 | represent O
7001 | the O
7002 | total O
7003 | solution O
7004 | uncertainty O
7005 | with O
7006 | a O
7007 | probability-box B-Material
7008 | ( O
7009 | p-box B-Material
7010 | ) O
7011 | . O
7012 | This O
7013 | p-box O
7014 | represents O
7015 | both O
7016 | parameter O
7017 | variability O
7018 | across O
7019 | flows B-Process
7020 | , O
7021 | and O
7022 | epistemic O
7023 | uncertainty O
7024 | within O
7025 | each O
7026 | calibration O
7027 | . O
7028 | A O
7029 | prediction O
7030 | of O
7031 | a O
7032 | new O
7033 | boundary-layer B-Process
7034 | flow I-Process
7035 | is O
7036 | made O
7037 | with O
7038 | uncertainty O
7039 | bars O
7040 | generated O
7041 | from O
7042 | this O
7043 | uncertainty O
7044 | information O
7045 | , O
7046 | and O
7047 | the O
7048 | resulting O
7049 | error O
7050 | estimate O
7051 | is O
7052 | shown O
7053 | to O
7054 | be O
7055 | consistent O
7056 | with O
7057 | measurement O
7058 | data O
7059 | . O
7060 | This O
7061 | approach O
7062 | is O
7063 | helpful O
7064 | , O
7065 | but O
7066 | it O
7067 | might O
7068 | be O
7069 | extended O
7070 | further O
7071 | by O
7072 | modelling B-Process
7073 | proximity I-Process
7074 | across I-Process
7075 | flows I-Process
7076 | through O
7077 | a O
7078 | distance O
7079 | that O
7080 | would O
7081 | relate O
7082 | to O
7083 | the O
7084 | flow B-Process
7085 | characteristics O
7086 | in O
7087 | order O
7088 | to O
7089 | borrow O
7090 | strength O
7091 | across O
7092 | calibrations O
7093 | instead O
7094 | of O
7095 | splitting B-Process
7096 | the I-Process
7097 | calibrations I-Process
7098 | and I-Process
7099 | then I-Process
7100 | merging I-Process
7101 | the I-Process
7102 | outcomes I-Process
7103 | afterwards O
7104 | . O
7105 | This O
7106 | is O
7107 | a O
7108 | challenging O
7109 | but O
7110 | attractive O
7111 | venue O
7112 | for O
7113 | future O
7114 | research O
7115 | . O
7116 |
7117 | One O
7118 | of O
7119 | the O
7120 | most O
7121 | important O
7122 | outcomes O
7123 | of O
7124 | the O
7125 | comparative B-Task
7126 | analysis I-Task
7127 | is O
7128 | the O
7129 | fact O
7130 | that O
7131 | in O
7132 | all O
7133 | tested O
7134 | cases O
7135 | the O
7136 | use O
7137 | of O
7138 | FM B-Process
7139 | is O
7140 | associated O
7141 | with O
7142 | a O
7143 | dramatic O
7144 | reduction O
7145 | in O
7146 | computational O
7147 | time O
7148 | when O
7149 | compared O
7150 | with O
7151 | FE B-Process
7152 | , O
7153 | generally O
7154 | being O
7155 | in O
7156 | the O
7157 | order O
7158 | of O
7159 | seconds O
7160 | for O
7161 | FM B-Process
7162 | and O
7163 | in O
7164 | the O
7165 | order O
7166 | of O
7167 | hours O
7168 | for O
7169 | FE B-Process
7170 | . O
7171 | Table O
7172 | 1 O
7173 | reports O
7174 | the O
7175 | timings O
7176 | of O
7177 | the O
7178 | simulations O
7179 | for O
7180 | both O
7181 | methods O
7182 | . O
7183 | Free O
7184 | expansion O
7185 | is O
7186 | the O
7187 | fastest O
7188 | case O
7189 | , O
7190 | where O
7191 | FM B-Process
7192 | reaches O
7193 | the O
7194 | load-free O
7195 | configuration O
7196 | in O
7197 | just O
7198 | 2 O
7199 | s O
7200 | , O
7201 | while O
7202 | simulations B-Process
7203 | inside O
7204 | the O
7205 | vessels B-Material
7206 | with O
7207 | the O
7208 | diameter O
7209 | of O
7210 | around O
7211 | 30 O
7212 | mm O
7213 | take O
7214 | approximately O
7215 | 30 O
7216 | s O
7217 | . O
7218 | Most O
7219 | of O
7220 | the O
7221 | execution O
7222 | time O
7223 | of O
7224 | the O
7225 | FM B-Process
7226 | deployment I-Process
7227 | algorithm I-Process
7228 | is O
7229 | dedicated O
7230 | to O
7231 | the O
7232 | contact O
7233 | check O
7234 | and O
7235 | calculations O
7236 | of O
7237 | the O
7238 | implications O
7239 | the O
7240 | vessel B-Material
7241 | wall I-Material
7242 | has O
7243 | on O
7244 | the O
7245 | stent O
7246 | structure O
7247 | . O
7248 | Interestingly O
7249 | , O
7250 | in O
7251 | both O
7252 | methods O
7253 | , O
7254 | the O
7255 | highest O
7256 | computational O
7257 | time O
7258 | ( O
7259 | i.e. O
7260 | , O
7261 | curved B-Material
7262 | vessels I-Material
7263 | ) O
7264 | is O
7265 | not O
7266 | associated O
7267 | with O
7268 | the O
7269 | most O
7270 | complex O
7271 | geometry O
7272 | ( O
7273 | i.e. O
7274 | , O
7275 | patient-specific O
7276 | case O
7277 | of O
7278 | aortic O
7279 | dissection O
7280 | ) O
7281 | . O
7282 | Another O
7283 | fact O
7284 | worth O
7285 | mentioning O
7286 | is O
7287 | the O
7288 | relation O
7289 | of O
7290 | the O
7291 | computational O
7292 | time O
7293 | to O
7294 | the O
7295 | diameter O
7296 | of O
7297 | the O
7298 | vessel B-Material
7299 | in O
7300 | both O
7301 | methods O
7302 | . O
7303 | While O
7304 | the O
7305 | computational O
7306 | time O
7307 | of O
7308 | FM B-Process
7309 | appeared O
7310 | to O
7311 | be O
7312 | directly O
7313 | related O
7314 | to O
7315 | the O
7316 | diameter O
7317 | of O
7318 | the O
7319 | vessel B-Material
7320 | , O
7321 | no O
7322 | immediate O
7323 | relation O
7324 | was O
7325 | found O
7326 | for O
7327 | the O
7328 | FE B-Process
7329 | simulations I-Process
7330 | . O
7331 | Such O
7332 | outcome O
7333 | is O
7334 | probably O
7335 | related O
7336 | to O
7337 | the O
7338 | simplified B-Process
7339 | contact I-Process
7340 | model I-Process
7341 | used O
7342 | by O
7343 | FM B-Process
7344 | , O
7345 | which O
7346 | makes O
7347 | the O
7348 | stent-graft B-Process
7349 | expansion I-Process
7350 | terminate O
7351 | once O
7352 | the O
7353 | nodes B-Material
7354 | come O
7355 | in O
7356 | contact O
7357 | with O
7358 | the O
7359 | vessel B-Material
7360 | wall I-Material
7361 | . O
7362 | On O
7363 | the O
7364 | contrary O
7365 | , O
7366 | it O
7367 | is O
7368 | well O
7369 | known O
7370 | that O
7371 | the O
7372 | contact B-Process
7373 | algorithm I-Process
7374 | used O
7375 | in O
7376 | the O
7377 | FE B-Process
7378 | analyses I-Process
7379 | increases O
7380 | the O
7381 | computational O
7382 | cost O
7383 | of O
7384 | the O
7385 | simulations B-Process
7386 | . O
7387 |
7388 | Gas B-Process
7389 | sorption I-Process
7390 | , I-Process
7391 | storage I-Process
7392 | and I-Process
7393 | separation I-Process
7394 | in O
7395 | carbon B-Material
7396 | materials I-Material
7397 | are O
7398 | mainly O
7399 | based O
7400 | on O
7401 | physisorption B-Process
7402 | on O
7403 | the O
7404 | surfaces O
7405 | and O
7406 | particularly O
7407 | depend O
7408 | on O
7409 | the O
7410 | electrostatic B-Process
7411 | and I-Process
7412 | dispersion I-Process
7413 | ( I-Process
7414 | i.e. I-Process
7415 | , I-Process
7416 | vdW I-Process
7417 | ) I-Process
7418 | interactions I-Process
7419 | . O
7420 | The O
7421 | former O
7422 | can O
7423 | be O
7424 | tuned O
7425 | by O
7426 | introducing B-Process
7427 | charge I-Process
7428 | variations I-Process
7429 | in I-Process
7430 | the I-Process
7431 | material I-Process
7432 | , O
7433 | and O
7434 | the O
7435 | latter O
7436 | by O
7437 | chemical B-Process
7438 | substitution I-Process
7439 | . O
7440 | The O
7441 | strength O
7442 | of O
7443 | the O
7444 | interaction O
7445 | is O
7446 | determined O
7447 | by O
7448 | the O
7449 | surface O
7450 | characteristics O
7451 | of O
7452 | the O
7453 | adsorbent B-Material
7454 | and O
7455 | the O
7456 | properties O
7457 | of O
7458 | targeted O
7459 | adsorbate B-Material
7460 | molecule I-Material
7461 | , O
7462 | including O
7463 | but O
7464 | not O
7465 | limited O
7466 | to O
7467 | the O
7468 | size O
7469 | and O
7470 | shape O
7471 | of O
7472 | the O
7473 | adsorbate O
7474 | molecule O
7475 | along O
7476 | with O
7477 | its O
7478 | polarizability O
7479 | , O
7480 | magnetic O
7481 | susceptibility O
7482 | , O
7483 | permanent O
7484 | dipole O
7485 | moment O
7486 | , O
7487 | and O
7488 | quadrupole O
7489 | moment O
7490 | . O
7491 | Li O
7492 | et O
7493 | al. O
7494 | summarise O
7495 | the O
7496 | adsorption-related O
7497 | physical O
7498 | parameters O
7499 | of O
7500 | many O
7501 | gas B-Material
7502 | or I-Material
7503 | vapour I-Material
7504 | adsorbates I-Material
7505 | , O
7506 | and O
7507 | herein O
7508 | Table O
7509 | 1 O
7510 | we O
7511 | show O
7512 | a O
7513 | few O
7514 | of O
7515 | those O
7516 | of O
7517 | interest O
7518 | , O
7519 | H2 B-Material
7520 | , O
7521 | N2 B-Material
7522 | , O
7523 | CO B-Material
7524 | , O
7525 | CO2 B-Material
7526 | , O
7527 | CH4 B-Material
7528 | , O
7529 | NH3 B-Material
7530 | , O
7531 | SO2 B-Material
7532 | and O
7533 | H2S B-Material
7534 | [ O
7535 | 90 O
7536 | ] O
7537 | . O
7538 | For O
7539 | instance O
7540 | , O
7541 | an O
7542 | adsorbent B-Material
7543 | with O
7544 | a O
7545 | high O
7546 | specific O
7547 | surface O
7548 | area O
7549 | is O
7550 | a O
7551 | good O
7552 | candidate O
7553 | for O
7554 | adsorption O
7555 | of O
7556 | a O
7557 | molecule B-Material
7558 | with O
7559 | high O
7560 | polarizability O
7561 | but O
7562 | no O
7563 | polarity O
7564 | . O
7565 | Adsorbents B-Material
7566 | with O
7567 | highly O
7568 | polarised O
7569 | surfaces O
7570 | are O
7571 | good O
7572 | for O
7573 | adsorbate B-Material
7574 | molecules I-Material
7575 | with O
7576 | a O
7577 | high O
7578 | dipole O
7579 | moment O
7580 | . O
7581 | The O
7582 | adsorbents B-Material
7583 | with O
7584 | high O
7585 | electric O
7586 | field O
7587 | gradient O
7588 | surfaces O
7589 | are O
7590 | found O
7591 | to O
7592 | be O
7593 | ideal O
7594 | for O
7595 | the O
7596 | high B-Material
7597 | quadrupole I-Material
7598 | moment I-Material
7599 | adsorbate I-Material
7600 | molecules I-Material
7601 | [ O
7602 | 91 O
7603 | ] O
7604 | . O
7605 | Normally O
7606 | , O
7607 | the O
7608 | binding O
7609 | or O
7610 | adsorption O
7611 | strength O
7612 | with O
7613 | a O
7614 | carbon O
7615 | nanostructure O
7616 | is O
7617 | relatively O
7618 | low O
7619 | for O
7620 | H2 B-Material
7621 | and O
7622 | N2 B-Material
7623 | ; O
7624 | intermediate O
7625 | for O
7626 | CO B-Material
7627 | , O
7628 | CH4 B-Material
7629 | and O
7630 | CO2 B-Material
7631 | ; O
7632 | and O
7633 | relatively O
7634 | high O
7635 | for O
7636 | H2S B-Material
7637 | , O
7638 | NH3 B-Material
7639 | and O
7640 | H2O B-Material
7641 | . O
7642 | Thus O
7643 | , O
7644 | surface B-Process
7645 | modifications I-Process
7646 | , O
7647 | such O
7648 | as O
7649 | doping B-Process
7650 | , O
7651 | functionalization B-Process
7652 | and O
7653 | improving B-Process
7654 | the I-Process
7655 | pore I-Process
7656 | structure I-Process
7657 | and I-Process
7658 | specific I-Process
7659 | surface I-Process
7660 | area I-Process
7661 | of I-Process
7662 | nanocarbons I-Process
7663 | , O
7664 | are O
7665 | important O
7666 | to O
7667 | enhance B-Task
7668 | gas I-Task
7669 | adsorption I-Task
7670 | . O
7671 | For O
7672 | this O
7673 | purpose O
7674 | , O
7675 | graphene B-Material
7676 | offers O
7677 | a O
7678 | great O
7679 | scope O
7680 | for O
7681 | tailor-made O
7682 | carbonaceous B-Material
7683 | adsorbents I-Material
7684 | . O
7685 |
7686 | When O
7687 | dominated O
7688 | by O
7689 | surface B-Process
7690 | shadowing I-Process
7691 | mechanisms I-Process
7692 | , O
7693 | the O
7694 | aggregation B-Process
7695 | of I-Process
7696 | vapor I-Process
7697 | particles I-Process
7698 | onto I-Process
7699 | a I-Process
7700 | surface I-Process
7701 | is O
7702 | a O
7703 | complex O
7704 | , O
7705 | non-local O
7706 | phenomenon O
7707 | . O
7708 | In O
7709 | the O
7710 | literature O
7711 | , O
7712 | there O
7713 | have O
7714 | been O
7715 | many O
7716 | attempts O
7717 | to O
7718 | analyze B-Task
7719 | the I-Task
7720 | growth I-Task
7721 | mechanism I-Task
7722 | by O
7723 | means O
7724 | of O
7725 | pure O
7726 | geometrical B-Process
7727 | considerations I-Process
7728 | ; O
7729 | i.e. O
7730 | , O
7731 | by O
7732 | assuming O
7733 | that O
7734 | vapor B-Material
7735 | particles I-Material
7736 | arrive O
7737 | at O
7738 | the O
7739 | film B-Material
7740 | surface I-Material
7741 | along O
7742 | a O
7743 | single B-Process
7744 | angular I-Process
7745 | direction I-Process
7746 | [ O
7747 | 38,41 O
7748 | ] O
7749 | . O
7750 | Continuum B-Process
7751 | approaches I-Process
7752 | , O
7753 | which O
7754 | are O
7755 | based O
7756 | on O
7757 | the O
7758 | fact O
7759 | that O
7760 | the O
7761 | geometrical B-Process
7762 | features I-Process
7763 | of O
7764 | the O
7765 | film B-Material
7766 | ( O
7767 | i.e. O
7768 | , O
7769 | the O
7770 | nanocolumns B-Process
7771 | ) O
7772 | are O
7773 | much O
7774 | larger O
7775 | than O
7776 | the O
7777 | typical O
7778 | size O
7779 | of O
7780 | an O
7781 | atom B-Material
7782 | [ O
7783 | 42,266,267 O
7784 | ] O
7785 | , O
7786 | have O
7787 | been O
7788 | also O
7789 | explored O
7790 | . O
7791 | For O
7792 | instance O
7793 | , O
7794 | Poxson O
7795 | et O
7796 | al O
7797 | . O
7798 | [ O
7799 | 228 O
7800 | ] O
7801 | developed O
7802 | an O
7803 | analytic B-Process
7804 | model I-Process
7805 | that O
7806 | takes O
7807 | into O
7808 | account O
7809 | geometrical B-Process
7810 | factors I-Process
7811 | as O
7812 | well O
7813 | as O
7814 | surface B-Process
7815 | diffusion I-Process
7816 | . O
7817 | This O
7818 | model O
7819 | accurately O
7820 | predicted O
7821 | the O
7822 | porosity O
7823 | and O
7824 | deposition O
7825 | rate O
7826 | of O
7827 | thin B-Material
7828 | films I-Material
7829 | using O
7830 | a O
7831 | single O
7832 | input O
7833 | parameter O
7834 | related O
7835 | to O
7836 | the O
7837 | cross-sectional O
7838 | area O
7839 | of O
7840 | the O
7841 | nanocolumns B-Material
7842 | , O
7843 | the O
7844 | volume O
7845 | of O
7846 | material O
7847 | and O
7848 | the O
7849 | thickness O
7850 | of O
7851 | the O
7852 | film B-Material
7853 | . O
7854 | Moreover O
7855 | , O
7856 | in O
7857 | Ref O
7858 | . O
7859 | [ O
7860 | 39 O
7861 | ] O
7862 | , O
7863 | an O
7864 | analytical B-Process
7865 | semi-empirical I-Process
7866 | model I-Process
7867 | was O
7868 | presented O
7869 | to O
7870 | quantitatively B-Task
7871 | describe I-Task
7872 | the I-Task
7873 | aggregation I-Task
7874 | of I-Task
7875 | columnar I-Task
7876 | structures I-Task
7877 | by O
7878 | means O
7879 | of O
7880 | a O
7881 | single O
7882 | parameter O
7883 | dubbed O
7884 | the O
7885 | fan O
7886 | angle O
7887 | . O
7888 | This O
7889 | material-dependent O
7890 | quantity O
7891 | can O
7892 | be O
7893 | experimentally O
7894 | obtained O
7895 | by O
7896 | performing O
7897 | deposition O
7898 | at O
7899 | normal O
7900 | incidence O
7901 | on O
7902 | an O
7903 | imprinted O
7904 | groove B-Material
7905 | seeded I-Material
7906 | substrate I-Material
7907 | , O
7908 | and O
7909 | then O
7910 | measuring O
7911 | the O
7912 | increase O
7913 | in O
7914 | column O
7915 | diameter O
7916 | with O
7917 | film B-Material
7918 | thickness O
7919 | . O
7920 | This O
7921 | model O
7922 | was O
7923 | tested O
7924 | under O
7925 | various O
7926 | conditions O
7927 | [ O
7928 | 40 O
7929 | ] O
7930 | , O
7931 | which O
7932 | returned O
7933 | good O
7934 | results O
7935 | and O
7936 | an O
7937 | accurate O
7938 | prediction B-Task
7939 | of I-Task
7940 | the I-Task
7941 | relation I-Task
7942 | between I-Task
7943 | the I-Task
7944 | incident I-Task
7945 | angle I-Task
7946 | of I-Task
7947 | the I-Task
7948 | deposition I-Task
7949 | flux I-Task
7950 | and I-Task
7951 | the I-Task
7952 | tilt I-Task
7953 | angle I-Task
7954 | of I-Task
7955 | the I-Task
7956 | columns I-Task
7957 | for O
7958 | several O
7959 | materials O
7960 | . O
7961 |
7962 | A O
7963 | bond B-Process
7964 | failure I-Process
7965 | is O
7966 | thought O
7967 | of O
7968 | as O
7969 | a O
7970 | micro-crack B-Process
7971 | nucleation I-Process
7972 | , O
7973 | specifically O
7974 | as O
7975 | a O
7976 | separation B-Process
7977 | between I-Process
7978 | the I-Process
7979 | adjacent I-Process
7980 | cells I-Process
7981 | in I-Process
7982 | the I-Process
7983 | cellular I-Process
7984 | structure I-Process
7985 | along I-Process
7986 | their I-Process
7987 | common I-Process
7988 | face I-Process
7989 | . O
7990 | Initially O
7991 | , O
7992 | the O
7993 | micro-cracks B-Material
7994 | may O
7995 | be O
7996 | dispersed O
7997 | in O
7998 | the O
7999 | model O
8000 | reflecting O
8001 | the O
8002 | random O
8003 | distribution O
8004 | of O
8005 | pore B-Material
8006 | sizes O
8007 | and O
8008 | the O
8009 | low O
8010 | level O
8011 | of O
8012 | interaction O
8013 | due O
8014 | to O
8015 | force O
8016 | redistribution O
8017 | . O
8018 | Interaction O
8019 | and O
8020 | coalescence O
8021 | may O
8022 | follow O
8023 | as O
8024 | the O
8025 | population O
8026 | of O
8027 | micro-cracks B-Material
8028 | increases O
8029 | . O
8030 | These O
8031 | situations O
8032 | are O
8033 | illustrated O
8034 | in O
8035 | Fig. O
8036 | 3. O
8037 | The O
8038 | structure O
8039 | of O
8040 | the O
8041 | failed B-Material
8042 | surface I-Material
8043 | can O
8044 | be O
8045 | represented O
8046 | with O
8047 | a O
8048 | mathematical B-Process
8049 | graph I-Process
8050 | , O
8051 | where O
8052 | graph O
8053 | nodes O
8054 | represent O
8055 | failed B-Material
8056 | faces I-Material
8057 | and O
8058 | graph O
8059 | edges O
8060 | exist O
8061 | between O
8062 | failed O
8063 | faces O
8064 | with O
8065 | common O
8066 | triple O
8067 | line O
8068 | in O
8069 | the O
8070 | cellular B-Material
8071 | structure I-Material
8072 | , O
8073 | i.e. O
8074 | where O
8075 | two O
8076 | micro-cracks B-Material
8077 | formed O
8078 | a O
8079 | continuous O
8080 | larger O
8081 | crack B-Material
8082 | . O
8083 | With O
8084 | reference O
8085 | to O
8086 | Fig. O
8087 | 3 O
8088 | , O
8089 | each O
8090 | failed B-Material
8091 | face I-Material
8092 | is O
8093 | a O
8094 | graph O
8095 | node O
8096 | and O
8097 | each O
8098 | pair O
8099 | of O
8100 | neighbouring O
8101 | failed B-Material
8102 | faces I-Material
8103 | is O
8104 | a O
8105 | graph O
8106 | edge O
8107 | . O
8108 |
8109 | Half B-Material
8110 | metallic I-Material
8111 | ferromagnets I-Material
8112 | ( O
8113 | HMF B-Material
8114 | ) O
8115 | have O
8116 | attracted O
8117 | enormous O
8118 | interest O
8119 | due O
8120 | to O
8121 | their O
8122 | applications O
8123 | in O
8124 | spintronic B-Task
8125 | devices I-Task
8126 | [ O
8127 | 1 O
8128 | ] O
8129 | . O
8130 | Dilute B-Material
8131 | magnetic I-Material
8132 | semiconductors I-Material
8133 | ( O
8134 | DMSs B-Material
8135 | ) O
8136 | are O
8137 | considered O
8138 | to O
8139 | be O
8140 | the O
8141 | best O
8142 | materials B-Material
8143 | to I-Material
8144 | show I-Material
8145 | half I-Material
8146 | metallicity I-Material
8147 | . O
8148 | These O
8149 | materials O
8150 | have O
8151 | two O
8152 | components O
8153 | , O
8154 | one O
8155 | being O
8156 | a O
8157 | semiconducting B-Material
8158 | material I-Material
8159 | with O
8160 | diamagnetic O
8161 | properties O
8162 | while O
8163 | the O
8164 | other O
8165 | is O
8166 | a O
8167 | magnetic B-Material
8168 | dopant I-Material
8169 | such O
8170 | as O
8171 | transition B-Material
8172 | metal I-Material
8173 | having O
8174 | un-paired B-Material
8175 | d I-Material
8176 | electrons I-Material
8177 | [ O
8178 | 2 O
8179 | ] O
8180 | . O
8181 | The O
8182 | major O
8183 | advantage O
8184 | of O
8185 | these O
8186 | materials O
8187 | is O
8188 | utilization B-Process
8189 | of I-Process
8190 | electron I-Process
8191 | 's I-Process
8192 | spin I-Process
8193 | as I-Process
8194 | information I-Process
8195 | carrier I-Process
8196 | since O
8197 | advanced O
8198 | functionalities O
8199 | in O
8200 | spintronic B-Task
8201 | devices I-Task
8202 | can O
8203 | be O
8204 | viable O
8205 | by O
8206 | the O
8207 | use O
8208 | of O
8209 | spin O
8210 | degree O
8211 | of O
8212 | freedom O
8213 | along O
8214 | with O
8215 | the O
8216 | charge O
8217 | of O
8218 | electrons B-Material
8219 | [ O
8220 | 3 O
8221 | ] O
8222 | . O
8223 | The O
8224 | major O
8225 | issue O
8226 | regarding O
8227 | the O
8228 | applicability O
8229 | of O
8230 | these O
8231 | materials O
8232 | is O
8233 | to O
8234 | enhance B-Task
8235 | the I-Task
8236 | Curie I-Task
8237 | temperature I-Task
8238 | above I-Task
8239 | room I-Task
8240 | temperature I-Task
8241 | . O
8242 | That O
8243 | 's O
8244 | why O
8245 | the O
8246 | research O
8247 | interest O
8248 | shifted O
8249 | towards O
8250 | large B-Material
8251 | band I-Material
8252 | gap I-Material
8253 | materials I-Material
8254 | . O
8255 | A O
8256 | lot O
8257 | of O
8258 | work O
8259 | has O
8260 | been O
8261 | reported O
8262 | on O
8263 | DMSs B-Material
8264 | with O
8265 | different O
8266 | II B-Material
8267 | – I-Material
8268 | VI I-Material
8269 | and I-Material
8270 | III I-Material
8271 | – I-Material
8272 | V I-Material
8273 | semiconductors I-Material
8274 | as O
8275 | host B-Material
8276 | material I-Material
8277 | such O
8278 | as O
8279 | , O
8280 | ZnS B-Material
8281 | , O
8282 | CdS B-Material
8283 | , O
8284 | GaN B-Material
8285 | , O
8286 | ZnO B-Material
8287 | , O
8288 | ZnSe B-Material
8289 | , O
8290 | ZnTe B-Material
8291 | , O
8292 | TiO2 B-Material
8293 | , O
8294 | SnO2 B-Material
8295 | [ O
8296 | 4 O
8297 | – O
8298 | 12 O
8299 | ] O
8300 | . O
8301 |
8302 | It O
8303 | has O
8304 | been O
8305 | known O
8306 | [ O
8307 | 9,14,18,22 O
8308 | ] O
8309 | that O
8310 | the O
8311 | fragmentation B-Process
8312 | processes I-Process
8313 | in O
8314 | polyatomic B-Material
8315 | molecules I-Material
8316 | induced O
8317 | by O
8318 | an O
8319 | intense B-Material
8320 | ultrafast I-Material
8321 | laser I-Material
8322 | field I-Material
8323 | can O
8324 | sometimes O
8325 | exhibit O
8326 | sensitive O
8327 | dependence O
8328 | on O
8329 | the O
8330 | instantaneous O
8331 | phase O
8332 | characteristics O
8333 | of O
8334 | the O
8335 | laser O
8336 | field O
8337 | . O
8338 | Depending O
8339 | on O
8340 | the O
8341 | change O
8342 | in O
8343 | sign O
8344 | the O
8345 | chirped B-Material
8346 | laser I-Material
8347 | pulses I-Material
8348 | , O
8349 | fragmentation B-Task
8350 | could O
8351 | be O
8352 | either O
8353 | enhanced O
8354 | or O
8355 | suppressed O
8356 | [ O
8357 | 14,18,22 O
8358 | ] O
8359 | . O
8360 | Controlling O
8361 | the O
8362 | outcome O
8363 | of O
8364 | such O
8365 | laser B-Process
8366 | induced I-Process
8367 | molecular I-Process
8368 | fragmentation I-Process
8369 | with O
8370 | chirped B-Material
8371 | femtosecond I-Material
8372 | laser I-Material
8373 | pulses I-Material
8374 | has O
8375 | brought O
8376 | forth O
8377 | a O
8378 | number O
8379 | of O
8380 | experimental O
8381 | and O
8382 | theoretical O
8383 | effects O
8384 | in O
8385 | the O
8386 | recent O
8387 | years O
8388 | . O
8389 | However O
8390 | , O
8391 | efforts O
8392 | are O
8393 | continuing O
8394 | for O
8395 | a O
8396 | specific O
8397 | fragment B-Task
8398 | channel I-Task
8399 | enhancement I-Task
8400 | , O
8401 | which O
8402 | is O
8403 | difficult O
8404 | since O
8405 | it O
8406 | also O
8407 | is O
8408 | a O
8409 | function O
8410 | of O
8411 | the O
8412 | molecular B-Process
8413 | system I-Process
8414 | under O
8415 | study O
8416 | [ O
8417 | 20,22 O
8418 | – O
8419 | 24 O
8420 | ] O
8421 | . O
8422 | Here O
8423 | we O
8424 | report O
8425 | the O
8426 | observation B-Task
8427 | of I-Task
8428 | a I-Task
8429 | coherently I-Task
8430 | enhanced I-Task
8431 | fragmentation I-Task
8432 | pathway I-Task
8433 | of O
8434 | n-propyl B-Material
8435 | benzene I-Material
8436 | , O
8437 | which O
8438 | seems O
8439 | to O
8440 | have O
8441 | such O
8442 | specific O
8443 | fragmentation B-Material
8444 | channel I-Material
8445 | available O
8446 | . O
8447 | We O
8448 | found O
8449 | that O
8450 | for O
8451 | n-propyl B-Material
8452 | benzene I-Material
8453 | , O
8454 | the O
8455 | relative O
8456 | yield O
8457 | of O
8458 | C3H3 B-Material
8459 | + I-Material
8460 | is O
8461 | extremely O
8462 | sensitive O
8463 | to O
8464 | the O
8465 | phase O
8466 | of O
8467 | the O
8468 | laser B-Material
8469 | pulse I-Material
8470 | as O
8471 | compared O
8472 | to O
8473 | any O
8474 | of O
8475 | the O
8476 | other O
8477 | possible O
8478 | channels B-Material
8479 | . O
8480 | In O
8481 | fact O
8482 | , O
8483 | there O
8484 | is O
8485 | almost O
8486 | an O
8487 | order O
8488 | of O
8489 | magnitude O
8490 | enhancement O
8491 | in O
8492 | the O
8493 | yield O
8494 | of O
8495 | C3H3 B-Material
8496 | + I-Material
8497 | when O
8498 | negatively B-Material
8499 | chirped I-Material
8500 | pulses I-Material
8501 | are O
8502 | used O
8503 | , O
8504 | while O
8505 | there O
8506 | is O
8507 | no O
8508 | effect O
8509 | with O
8510 | the O
8511 | positive B-Material
8512 | chirp I-Material
8513 | . O
8514 | Moreover O
8515 | , O
8516 | the O
8517 | relative O
8518 | yield O
8519 | of O
8520 | all O
8521 | the O
8522 | other O
8523 | heavier B-Material
8524 | fragment I-Material
8525 | ions I-Material
8526 | resulting O
8527 | from O
8528 | interaction O
8529 | of O
8530 | the O
8531 | strong O
8532 | field O
8533 | with O
8534 | the O
8535 | molecule B-Material
8536 | is O
8537 | not O
8538 | sensitive O
8539 | to O
8540 | the O
8541 | sign O
8542 | of O
8543 | the O
8544 | chirp B-Material
8545 | , O
8546 | within O
8547 | the O
8548 | noise O
8549 | level O
8550 | . O
8551 |
8552 | The O
8553 | vibrational O
8554 | spectra O
8555 | of O
8556 | l-cysteine B-Material
8557 | have O
8558 | been O
8559 | recorded O
8560 | and O
8561 | assigned O
8562 | in O
8563 | both O
8564 | solution O
8565 | [ O
8566 | 8,9 O
8567 | ] O
8568 | and O
8569 | the O
8570 | solid O
8571 | state O
8572 | [ O
8573 | 10 O
8574 | – O
8575 | 14 O
8576 | ] O
8577 | . O
8578 | Spectral B-Process
8579 | assignments I-Process
8580 | have O
8581 | been O
8582 | made O
8583 | using O
8584 | empirical B-Process
8585 | force I-Process
8586 | fields I-Process
8587 | [ O
8588 | 15 O
8589 | ] O
8590 | , O
8591 | Hartree B-Process
8592 | – I-Process
8593 | Fock I-Process
8594 | calculations I-Process
8595 | [ O
8596 | 10,16,17 O
8597 | ] O
8598 | based O
8599 | on O
8600 | the O
8601 | isolated B-Process
8602 | molecule I-Process
8603 | approximation I-Process
8604 | . O
8605 | For O
8606 | systems O
8607 | that O
8608 | exhibit O
8609 | strong O
8610 | intermolecular O
8611 | interactions O
8612 | , O
8613 | this O
8614 | approximation O
8615 | often O
8616 | leads O
8617 | to O
8618 | poor O
8619 | agreement O
8620 | between O
8621 | experiment O
8622 | and O
8623 | theory O
8624 | . O
8625 | A O
8626 | striking O
8627 | example O
8628 | is O
8629 | purine B-Material
8630 | [ O
8631 | 18 O
8632 | ] O
8633 | , O
8634 | where O
8635 | a O
8636 | study B-Task
8637 | of I-Task
8638 | the I-Task
8639 | solid I-Task
8640 | state I-Task
8641 | vibrational I-Task
8642 | spectra I-Task
8643 | by O
8644 | isolated B-Process
8645 | molecule I-Process
8646 | and I-Process
8647 | periodic I-Process
8648 | calculations I-Process
8649 | , O
8650 | gave O
8651 | almost O
8652 | quantitative O
8653 | agreement O
8654 | between O
8655 | theory O
8656 | and O
8657 | experiment O
8658 | for O
8659 | the O
8660 | latter O
8661 | , O
8662 | whereas O
8663 | the O
8664 | former O
8665 | gave O
8666 | only O
8667 | modest O
8668 | agreement O
8669 | and O
8670 | was O
8671 | unable O
8672 | to O
8673 | distinguish O
8674 | between O
8675 | the O
8676 | tautomers B-Material
8677 | . O
8678 | In O
8679 | the O
8680 | present O
8681 | case O
8682 | , O
8683 | where O
8684 | the O
8685 | structure O
8686 | consists O
8687 | of O
8688 | ions B-Material
8689 | linked O
8690 | by O
8691 | hydrogen B-Material
8692 | bonds O
8693 | , O
8694 | periodic B-Process
8695 | calculations I-Process
8696 | based O
8697 | on O
8698 | the O
8699 | complete B-Material
8700 | primitive I-Material
8701 | cell I-Material
8702 | are O
8703 | essential O
8704 | [ O
8705 | 19 O
8706 | ] O
8707 | . O
8708 | The O
8709 | only O
8710 | work O
8711 | [ O
8712 | 20 O
8713 | ] O
8714 | that O
8715 | includes O
8716 | some O
8717 | solid O
8718 | state O
8719 | effects O
8720 | used O
8721 | molecular B-Process
8722 | dynamics I-Process
8723 | but O
8724 | from O
8725 | which O
8726 | it O
8727 | is O
8728 | difficult O
8729 | to O
8730 | extract O
8731 | assignments O
8732 | . O
8733 | The O
8734 | aim O
8735 | of O
8736 | this O
8737 | paper O
8738 | is O
8739 | to O
8740 | provide B-Task
8741 | a I-Task
8742 | complete I-Task
8743 | assignment I-Task
8744 | of I-Task
8745 | the I-Task
8746 | vibrational I-Task
8747 | spectra I-Task
8748 | of I-Task
8749 | l-cysteine I-Task
8750 | in O
8751 | both O
8752 | the O
8753 | orthorhombic O
8754 | and O
8755 | monoclinic O
8756 | forms O
8757 | by O
8758 | the O
8759 | use O
8760 | of O
8761 | a O
8762 | combination O
8763 | of O
8764 | computational B-Process
8765 | and I-Process
8766 | experimental I-Process
8767 | methods I-Process
8768 | . O
8769 |
8770 | It O
8771 | is O
8772 | critical O
8773 | to O
8774 | the O
8775 | success O
8776 | of O
8777 | the O
8778 | NPD B-Process
8779 | technique I-Process
8780 | that O
8781 | the O
8782 | MOF B-Material
8783 | complex I-Material
8784 | adsorbs O
8785 | a O
8786 | significant O
8787 | amount O
8788 | of O
8789 | D2 B-Material
8790 | to O
8791 | boost O
8792 | the O
8793 | observed O
8794 | signal O
8795 | . O
8796 | This O
8797 | technique O
8798 | therefore O
8799 | has O
8800 | disadvantages O
8801 | when O
8802 | studying O
8803 | the O
8804 | binding B-Process
8805 | interaction I-Process
8806 | within O
8807 | MOFs B-Material
8808 | with O
8809 | low O
8810 | uptakes O
8811 | . O
8812 | Furthermore O
8813 | , O
8814 | static B-Task
8815 | crystallographic I-Task
8816 | studies I-Task
8817 | cannot O
8818 | provide O
8819 | insights O
8820 | into O
8821 | the O
8822 | dynamics O
8823 | of O
8824 | the O
8825 | adsorbed B-Material
8826 | gas I-Material
8827 | molecules I-Material
8828 | . O
8829 | Thus O
8830 | , O
8831 | it O
8832 | is O
8833 | very O
8834 | challenging O
8835 | to O
8836 | probe O
8837 | experimentally O
8838 | the O
8839 | H2 B-Process
8840 | binding I-Process
8841 | interactions I-Process
8842 | within O
8843 | a O
8844 | porous O
8845 | host O
8846 | system O
8847 | which O
8848 | has O
8849 | very O
8850 | low O
8851 | gas B-Material
8852 | uptake O
8853 | due O
8854 | to O
8855 | the O
8856 | lack O
8857 | of O
8858 | suitable O
8859 | characterisation B-Process
8860 | techniques I-Process
8861 | . O
8862 | We O
8863 | report O
8864 | herein O
8865 | the O
8866 | application O
8867 | of O
8868 | the O
8869 | in B-Process
8870 | situ I-Process
8871 | inelastic I-Process
8872 | neutron I-Process
8873 | scattering I-Process
8874 | ( O
8875 | INS B-Process
8876 | ) O
8877 | technique O
8878 | to O
8879 | permit B-Task
8880 | direct I-Task
8881 | observation I-Task
8882 | of I-Task
8883 | the I-Task
8884 | dynamics I-Task
8885 | of I-Task
8886 | the I-Task
8887 | binding I-Task
8888 | interactions I-Task
8889 | between O
8890 | adsorbed B-Material
8891 | H2 I-Material
8892 | molecules I-Material
8893 | and O
8894 | an O
8895 | aluminium-based B-Material
8896 | porous I-Material
8897 | MOF I-Material
8898 | , O
8899 | NOTT-300 B-Material
8900 | , O
8901 | exhibiting O
8902 | moderate O
8903 | porosity O
8904 | , O
8905 | narrow O
8906 | pore O
8907 | window O
8908 | and O
8909 | very O
8910 | low O
8911 | uptake O
8912 | of O
8913 | H2 B-Material
8914 | . O
8915 | This O
8916 | neutron B-Task
8917 | spectroscopy I-Task
8918 | study O
8919 | reveals O
8920 | that O
8921 | adsorbed B-Material
8922 | H2 I-Material
8923 | molecules I-Material
8924 | do O
8925 | not O
8926 | interact O
8927 | with O
8928 | the O
8929 | organic B-Material
8930 | ligand I-Material
8931 | within O
8932 | the O
8933 | pore O
8934 | channels O
8935 | , O
8936 | and O
8937 | form O
8938 | very O
8939 | weak O
8940 | interactions O
8941 | with O
8942 | [ B-Material
8943 | Al I-Material
8944 | ( I-Material
8945 | OH I-Material
8946 | ) I-Material
8947 | 2O4 I-Material
8948 | ] I-Material
8949 | moieties I-Material
8950 | via O
8951 | a O
8952 | type O
8953 | of O
8954 | through-spacing B-Process
8955 | interaction I-Process
8956 | ( O
8957 | Al-O B-Process
8958 | ⋯ I-Process
8959 | H2 I-Process
8960 | ) O
8961 | . O
8962 | Interestingly O
8963 | , O
8964 | the O
8965 | very O
8966 | low O
8967 | H2 B-Process
8968 | adsorption I-Process
8969 | has O
8970 | been O
8971 | successfully O
8972 | characterised O
8973 | as O
8974 | weak B-Process
8975 | binding I-Process
8976 | interactions I-Process
8977 | and O
8978 | , O
8979 | for O
8980 | the O
8981 | first O
8982 | time O
8983 | , O
8984 | we O
8985 | have O
8986 | found O
8987 | that O
8988 | the O
8989 | adsorbed B-Material
8990 | H2 I-Material
8991 | in O
8992 | the O
8993 | pore O
8994 | channel O
8995 | has O
8996 | a O
8997 | liquid B-Material
8998 | type O
8999 | recoil O
9000 | motion O
9001 | at O
9002 | 5K O
9003 | ( O
9004 | below O
9005 | its O
9006 | melting O
9007 | point O
9008 | ) O
9009 | as O
9010 | a O
9011 | direct O
9012 | result O
9013 | of O
9014 | this O
9015 | weak B-Process
9016 | interaction I-Process
9017 | to O
9018 | the O
9019 | MOF B-Material
9020 | host O
9021 | . O
9022 |
9023 | The O
9024 | sodium B-Material
9025 | trimer I-Material
9026 | has O
9027 | a O
9028 | long O
9029 | history O
9030 | of O
9031 | theoretical O
9032 | and O
9033 | experimental O
9034 | studies O
9035 | . O
9036 | A O
9037 | pioneering O
9038 | theoretical O
9039 | paper O
9040 | of O
9041 | Martin O
9042 | and O
9043 | Davidson O
9044 | published O
9045 | in O
9046 | 1978 O
9047 | showed O
9048 | that O
9049 | the O
9050 | obtuse B-Process
9051 | isosceles I-Process
9052 | geometry I-Process
9053 | is O
9054 | lower O
9055 | in O
9056 | energy O
9057 | than O
9058 | the O
9059 | linear B-Process
9060 | conformation I-Process
9061 | [ O
9062 | 6 O
9063 | ] O
9064 | . O
9065 | Several O
9066 | extended O
9067 | PES B-Process
9068 | scans I-Process
9069 | of O
9070 | Na3 B-Material
9071 | and O
9072 | other O
9073 | alkali B-Material
9074 | trimers I-Material
9075 | followed O
9076 | this O
9077 | initial O
9078 | study O
9079 | , O
9080 | employing O
9081 | DFT B-Process
9082 | [ O
9083 | 7 O
9084 | ] O
9085 | , O
9086 | complete B-Process
9087 | active I-Process
9088 | space I-Process
9089 | SCF I-Process
9090 | [ O
9091 | 8 O
9092 | ] O
9093 | , O
9094 | or O
9095 | a O
9096 | configuration B-Process
9097 | interaction I-Process
9098 | approach I-Process
9099 | based O
9100 | on O
9101 | valence B-Process
9102 | bond I-Process
9103 | wave I-Process
9104 | functions I-Process
9105 | [ O
9106 | 9 O
9107 | ] O
9108 | . O
9109 | Recently O
9110 | , O
9111 | the O
9112 | applicability O
9113 | of O
9114 | density B-Process
9115 | functional I-Process
9116 | theory I-Process
9117 | ( O
9118 | DFT B-Process
9119 | ) O
9120 | to O
9121 | JT-distorted B-Process
9122 | systems I-Process
9123 | has O
9124 | also O
9125 | been O
9126 | tested O
9127 | for O
9128 | Na3 B-Material
9129 | [ O
9130 | 10 O
9131 | ] O
9132 | , O
9133 | and O
9134 | the O
9135 | B-X B-Process
9136 | transition I-Process
9137 | has O
9138 | been O
9139 | revisited O
9140 | as O
9141 | well O
9142 | , O
9143 | applying O
9144 | state-averaged B-Process
9145 | multi-reference I-Process
9146 | configuration I-Process
9147 | interaction I-Process
9148 | with O
9149 | a O
9150 | large O
9151 | active O
9152 | space O
9153 | in O
9154 | order O
9155 | to O
9156 | derive B-Task
9157 | more I-Task
9158 | accurate I-Task
9159 | non-adiabatic I-Task
9160 | coupling I-Task
9161 | terms I-Task
9162 | for O
9163 | an O
9164 | improved O
9165 | interpretation O
9166 | of O
9167 | photoabsorption B-Material
9168 | spectra I-Material
9169 | [ O
9170 | 11 O
9171 | – O
9172 | 13 O
9173 | ] O
9174 | . O
9175 |
9176 | Alternatively O
9177 | to O
9178 | H-atom B-Process
9179 | photodetachment I-Process
9180 | from O
9181 | the O
9182 | intermediate B-Material
9183 | radicals I-Material
9184 | , O
9185 | the O
9186 | latter O
9187 | may O
9188 | serve O
9189 | as O
9190 | reducing B-Material
9191 | agents I-Material
9192 | . O
9193 | Evidence O
9194 | has O
9195 | been O
9196 | reported O
9197 | in O
9198 | recent O
9199 | years O
9200 | that O
9201 | the O
9202 | pyridinyl B-Material
9203 | radical I-Material
9204 | ( O
9205 | PyH B-Material
9206 | ) O
9207 | is O
9208 | an O
9209 | exceptionally O
9210 | strong O
9211 | reducing B-Material
9212 | agent I-Material
9213 | which O
9214 | can O
9215 | even O
9216 | reduce O
9217 | CO2 B-Material
9218 | to O
9219 | formaldehyde B-Material
9220 | , O
9221 | formic B-Material
9222 | acid I-Material
9223 | or O
9224 | methanol B-Material
9225 | with O
9226 | suitable O
9227 | catalyzers B-Material
9228 | [ O
9229 | 27 O
9230 | – O
9231 | 29 O
9232 | ] O
9233 | , O
9234 | albeit O
9235 | the O
9236 | mechanisms O
9237 | of O
9238 | these O
9239 | reactions O
9240 | are O
9241 | currently O
9242 | poorly O
9243 | understood O
9244 | [ O
9245 | 30 O
9246 | – O
9247 | 32 O
9248 | ] O
9249 | . O
9250 | The O
9251 | theoretically O
9252 | predicted O
9253 | dissociation O
9254 | thresholds O
9255 | of O
9256 | the O
9257 | AcH B-Material
9258 | , I-Material
9259 | AOH I-Material
9260 | and I-Material
9261 | BAH I-Material
9262 | radicals I-Material
9263 | are O
9264 | about O
9265 | 2.7eV O
9266 | , O
9267 | 2.5eV O
9268 | and O
9269 | 3.0eV O
9270 | , O
9271 | respectively O
9272 | ( O
9273 | see O
9274 | Fig. O
9275 | 4 O
9276 | ) O
9277 | , O
9278 | while O
9279 | the O
9280 | predicted O
9281 | dissociation O
9282 | threshold O
9283 | of O
9284 | the O
9285 | pyridinyl B-Material
9286 | radical I-Material
9287 | is O
9288 | much O
9289 | lower O
9290 | , O
9291 | about O
9292 | 1.7eV O
9293 | [ O
9294 | 1 O
9295 | ] O
9296 | . O
9297 | Pyridinyl B-Material
9298 | is O
9299 | thus O
9300 | a O
9301 | significantly O
9302 | stronger O
9303 | reductant B-Material
9304 | than O
9305 | acridinyl B-Material
9306 | and O
9307 | related O
9308 | radicals B-Material
9309 | . O
9310 | It O
9311 | is O
9312 | therefore O
9313 | not O
9314 | expected O
9315 | that O
9316 | the O
9317 | latter O
9318 | will O
9319 | be O
9320 | able O
9321 | to O
9322 | reduce B-Task
9323 | carbon I-Task
9324 | dioxide I-Task
9325 | in I-Task
9326 | dark I-Task
9327 | reactions I-Task
9328 | . O
9329 |
9330 | As O
9331 | already O
9332 | discussed O
9333 | , O
9334 | in O
9335 | dilute B-Material
9336 | flows I-Material
9337 | the O
9338 | choice O
9339 | between O
9340 | the O
9341 | hard B-Process
9342 | sphere I-Process
9343 | and I-Process
9344 | soft I-Process
9345 | sphere I-Process
9346 | models I-Process
9347 | largely O
9348 | depends O
9349 | on O
9350 | the O
9351 | computational O
9352 | time O
9353 | spent O
9354 | to O
9355 | solve B-Task
9356 | the I-Task
9357 | particle I-Task
9358 | equation I-Task
9359 | of I-Task
9360 | motion I-Task
9361 | . O
9362 | For O
9363 | very O
9364 | dilute B-Material
9365 | flows I-Material
9366 | , O
9367 | the O
9368 | hard B-Process
9369 | sphere I-Process
9370 | model I-Process
9371 | is O
9372 | the O
9373 | most O
9374 | natural O
9375 | choice O
9376 | . O
9377 | However O
9378 | , O
9379 | when O
9380 | the O
9381 | collisions O
9382 | can O
9383 | no O
9384 | longer O
9385 | be O
9386 | assumed O
9387 | as O
9388 | binary O
9389 | and O
9390 | instantaneous O
9391 | , O
9392 | the O
9393 | soft B-Process
9394 | sphere I-Process
9395 | model I-Process
9396 | is O
9397 | the O
9398 | only O
9399 | realistic O
9400 | option O
9401 | . O
9402 | It O
9403 | is O
9404 | interesting O
9405 | to O
9406 | know O
9407 | whether O
9408 | the O
9409 | choice O
9410 | of O
9411 | the O
9412 | collision B-Process
9413 | model I-Process
9414 | affects O
9415 | the O
9416 | statistics O
9417 | . O
9418 | Fig. O
9419 | 14 O
9420 | compares O
9421 | the O
9422 | mean O
9423 | velocity O
9424 | obtained O
9425 | from O
9426 | both O
9427 | models O
9428 | with O
9429 | the O
9430 | experimental O
9431 | data O
9432 | . O
9433 | The O
9434 | same O
9435 | comparison O
9436 | is O
9437 | performed O
9438 | for O
9439 | the O
9440 | smooth B-Material
9441 | walls I-Material
9442 | . O
9443 | The O
9444 | differences O
9445 | between O
9446 | the O
9447 | hard B-Process
9448 | and I-Process
9449 | soft I-Process
9450 | sphere I-Process
9451 | models I-Process
9452 | for O
9453 | the O
9454 | smooth B-Material
9455 | walls I-Material
9456 | are O
9457 | almost O
9458 | negligible O
9459 | . O
9460 | However O
9461 | , O
9462 | the O
9463 | differences O
9464 | between O
9465 | the O
9466 | hard B-Process
9467 | and I-Process
9468 | soft I-Process
9469 | sphere I-Process
9470 | models I-Process
9471 | for O
9472 | the O
9473 | rough B-Material
9474 | walls I-Material
9475 | are O
9476 | minor O
9477 | . O
9478 | This O
9479 | is O
9480 | because O
9481 | the O
9482 | rough B-Task
9483 | wall I-Task
9484 | treatment I-Task
9485 | in O
9486 | the O
9487 | soft B-Process
9488 | sphere I-Process
9489 | implementation I-Process
9490 | adds O
9491 | extra O
9492 | virtual B-Material
9493 | walls I-Material
9494 | during O
9495 | the O
9496 | collision O
9497 | of O
9498 | a O
9499 | particle B-Material
9500 | with O
9501 | a O
9502 | wall B-Material
9503 | , O
9504 | which O
9505 | is O
9506 | a O
9507 | more O
9508 | realistic O
9509 | representation O
9510 | of O
9511 | a O
9512 | rough B-Material
9513 | wall I-Material
9514 | compared O
9515 | to O
9516 | the O
9517 | hard B-Task
9518 | sphere I-Task
9519 | rough I-Task
9520 | wall I-Task
9521 | treatment I-Task
9522 | where O
9523 | one O
9524 | random B-Material
9525 | wall I-Material
9526 | is O
9527 | considered O
9528 | . O
9529 | This O
9530 | is O
9531 | because O
9532 | , O
9533 | a O
9534 | soft B-Process
9535 | sphere I-Process
9536 | collision I-Process
9537 | is O
9538 | not O
9539 | instantaneous O
9540 | and O
9541 | occurs O
9542 | over O
9543 | a O
9544 | finite O
9545 | amount O
9546 | of O
9547 | time O
9548 | . O
9549 | Similarly O
9550 | , O
9551 | the O
9552 | same O
9553 | effects O
9554 | are O
9555 | observed O
9556 | on O
9557 | the O
9558 | fluid B-Material
9559 | statistics O
9560 | . O
9561 | However O
9562 | , O
9563 | Fig. O
9564 | 15 O
9565 | , O
9566 | which O
9567 | compares O
9568 | the O
9569 | particle B-Material
9570 | velocity O
9571 | fluctuations O
9572 | , O
9573 | shows O
9574 | that O
9575 | the O
9576 | differences O
9577 | are O
9578 | somewhat O
9579 | larger O
9580 | . O
9581 | Additionally O
9582 | , O
9583 | the O
9584 | differences O
9585 | in O
9586 | both O
9587 | particle O
9588 | mean O
9589 | and O
9590 | RMS O
9591 | velocity O
9592 | profiles O
9593 | are O
9594 | because O
9595 | the O
9596 | hard B-Process
9597 | sphere I-Process
9598 | collisions I-Process
9599 | are O
9600 | unfortunately O
9601 | heavily O
9602 | dependent O
9603 | on O
9604 | the O
9605 | tangential O
9606 | coefficient O
9607 | of O
9608 | restitution O
9609 | ( O
9610 | ψ O
9611 | ) O
9612 | ; O
9613 | the O
9614 | effects O
9615 | by O
9616 | varying O
9617 | this O
9618 | quantity O
9619 | are O
9620 | shown O
9621 | in O
9622 | Figs. O
9623 | 16 O
9624 | and O
9625 | 17 O
9626 | . O
9627 |
9628 | In O
9629 | the O
9630 | current O
9631 | CLSVOF B-Process
9632 | method I-Process
9633 | , O
9634 | the O
9635 | normal O
9636 | vector O
9637 | is O
9638 | calculated O
9639 | directly O
9640 | by O
9641 | discretising O
9642 | the O
9643 | LS B-Process
9644 | gradient O
9645 | using O
9646 | a O
9647 | finite B-Process
9648 | difference I-Process
9649 | scheme I-Process
9650 | . O
9651 | By O
9652 | appropriately O
9653 | choosing O
9654 | one O
9655 | of O
9656 | three O
9657 | finite B-Process
9658 | difference I-Process
9659 | schemes I-Process
9660 | ( O
9661 | central B-Process
9662 | , I-Process
9663 | forward I-Process
9664 | , I-Process
9665 | or I-Process
9666 | backward I-Process
9667 | differencing I-Process
9668 | ) O
9669 | , O
9670 | it O
9671 | has O
9672 | been O
9673 | demonstrated O
9674 | that O
9675 | thin B-Material
9676 | liquid I-Material
9677 | ligaments I-Material
9678 | can O
9679 | be O
9680 | well O
9681 | resolved O
9682 | see O
9683 | Xiao O
9684 | ( O
9685 | 2012 O
9686 | ) O
9687 | . O
9688 | Although O
9689 | a O
9690 | high B-Process
9691 | order I-Process
9692 | discretisation I-Process
9693 | scheme I-Process
9694 | ( O
9695 | e.g. O
9696 | 5th B-Process
9697 | order I-Process
9698 | WENO I-Process
9699 | ) O
9700 | has O
9701 | been O
9702 | found O
9703 | necessary O
9704 | for O
9705 | LS B-Process
9706 | evolution O
9707 | in O
9708 | pure O
9709 | LS B-Process
9710 | methods I-Process
9711 | to O
9712 | reduce B-Task
9713 | mass I-Task
9714 | error I-Task
9715 | , O
9716 | low B-Process
9717 | order I-Process
9718 | LS I-Process
9719 | discretisation I-Process
9720 | schemes I-Process
9721 | ( O
9722 | 2nd O
9723 | order O
9724 | is O
9725 | used O
9726 | here O
9727 | ) O
9728 | can O
9729 | produce O
9730 | accurate O
9731 | results O
9732 | when O
9733 | the O
9734 | LS O
9735 | equation O
9736 | is O
9737 | solved O
9738 | and O
9739 | constrained O
9740 | as O
9741 | indicated O
9742 | above O
9743 | in O
9744 | a O
9745 | CLSVOF B-Process
9746 | method I-Process
9747 | ( O
9748 | see O
9749 | Xiao O
9750 | , O
9751 | 2012 O
9752 | ) O
9753 | , O
9754 | since O
9755 | the O
9756 | VOF B-Process
9757 | method I-Process
9758 | maintains O
9759 | 2nd O
9760 | order O
9761 | accuracy O
9762 | . O
9763 | This O
9764 | is O
9765 | a O
9766 | further O
9767 | reason O
9768 | to O
9769 | adopt O
9770 | the O
9771 | CLSVOF B-Process
9772 | method I-Process
9773 | , O
9774 | which O
9775 | has O
9776 | been O
9777 | used O
9778 | for O
9779 | all O
9780 | the O
9781 | following O
9782 | simulations B-Task
9783 | of I-Task
9784 | liquid I-Task
9785 | jet I-Task
9786 | primary I-Task
9787 | breakup I-Task
9788 | . O
9789 |
9790 | The O
9791 | aim O
9792 | of O
9793 | this O
9794 | paper O
9795 | is O
9796 | to O
9797 | investigate B-Task
9798 | the I-Task
9799 | influence I-Task
9800 | of I-Task
9801 | the I-Task
9802 | particle I-Task
9803 | shape I-Task
9804 | on I-Task
9805 | interacting I-Task
9806 | particles I-Task
9807 | flowing I-Task
9808 | in I-Task
9809 | a I-Task
9810 | horizontal I-Task
9811 | turbulent I-Task
9812 | channel I-Task
9813 | flow I-Task
9814 | , O
9815 | for O
9816 | particles O
9817 | with O
9818 | a O
9819 | significant O
9820 | Stokes O
9821 | number O
9822 | . O
9823 | To O
9824 | achieve O
9825 | this O
9826 | , O
9827 | large B-Process
9828 | eddy I-Process
9829 | simulations I-Process
9830 | ( O
9831 | LES B-Process
9832 | ) O
9833 | of O
9834 | a O
9835 | horizontal B-Process
9836 | turbulent I-Process
9837 | channel I-Process
9838 | flow I-Process
9839 | laden O
9840 | with O
9841 | five O
9842 | different O
9843 | particle B-Material
9844 | shapes O
9845 | , O
9846 | incorporating O
9847 | the O
9848 | drag B-Process
9849 | , I-Process
9850 | lift I-Process
9851 | and I-Process
9852 | toque I-Process
9853 | model I-Process
9854 | derived O
9855 | in O
9856 | Zastawny O
9857 | et O
9858 | al O
9859 | . O
9860 | ( O
9861 | 2012 O
9862 | ) O
9863 | , O
9864 | are O
9865 | performed O
9866 | . O
9867 | The O
9868 | well-documented O
9869 | horizontal B-Process
9870 | channel I-Process
9871 | flow I-Process
9872 | case O
9873 | described O
9874 | in O
9875 | Kussin O
9876 | and O
9877 | Sommerfeld O
9878 | ( O
9879 | 2002 O
9880 | ) O
9881 | , O
9882 | who O
9883 | study O
9884 | spherical B-Material
9885 | particles I-Material
9886 | , O
9887 | is O
9888 | used O
9889 | as O
9890 | a O
9891 | reference O
9892 | case O
9893 | . O
9894 | The O
9895 | measurements O
9896 | in O
9897 | their O
9898 | work O
9899 | was O
9900 | done O
9901 | with O
9902 | phase B-Process
9903 | Doppler I-Process
9904 | anemometry I-Process
9905 | ( O
9906 | PDA B-Process
9907 | ) O
9908 | , O
9909 | to O
9910 | measure O
9911 | the O
9912 | fluid B-Material
9913 | and O
9914 | particle B-Material
9915 | velocity O
9916 | simultaneously O
9917 | . O
9918 | The O
9919 | numerical B-Process
9920 | framework I-Process
9921 | applied O
9922 | in O
9923 | this O
9924 | paper O
9925 | has O
9926 | been O
9927 | previously O
9928 | validated O
9929 | for O
9930 | spherical B-Material
9931 | particles I-Material
9932 | in O
9933 | Mallouppas O
9934 | and O
9935 | van O
9936 | Wachem O
9937 | ( O
9938 | 2013 O
9939 | ) O
9940 | . O
9941 | In O
9942 | that O
9943 | paper O
9944 | , O
9945 | it O
9946 | is O
9947 | shown O
9948 | that O
9949 | the O
9950 | comprehensive B-Process
9951 | discrete I-Process
9952 | element I-Process
9953 | model I-Process
9954 | ( O
9955 | DEM B-Process
9956 | ) O
9957 | is O
9958 | more O
9959 | accurate O
9960 | in O
9961 | determining B-Task
9962 | the I-Task
9963 | behaviour I-Task
9964 | of I-Task
9965 | the I-Task
9966 | particles I-Task
9967 | in I-Task
9968 | this I-Task
9969 | horizontal I-Task
9970 | gas I-Task
9971 | – I-Task
9972 | solid I-Task
9973 | channel I-Task
9974 | flow I-Task
9975 | that O
9976 | the O
9977 | hard-sphere B-Process
9978 | model I-Process
9979 | . O
9980 | Moreover O
9981 | , O
9982 | this O
9983 | paper O
9984 | showed O
9985 | that O
9986 | the O
9987 | fluid B-Material
9988 | mechanics O
9989 | are O
9990 | accurately O
9991 | modelled O
9992 | using O
9993 | the O
9994 | LES B-Process
9995 | framework I-Process
9996 | . O
9997 | In O
9998 | the O
9999 | current O
10000 | paper O
10001 | , O
10002 | this O
10003 | framework O
10004 | is O
10005 | extended O
10006 | to O
10007 | account O
10008 | for O
10009 | non-spherical B-Material
10010 | particles I-Material
10011 | . O
10012 |
10013 | The O
10014 | Statistical B-Process
10015 | Associating I-Process
10016 | Fluid I-Process
10017 | Theory I-Process
10018 | ( O
10019 | SAFT B-Process
10020 | ) O
10021 | is O
10022 | a O
10023 | well-developed O
10024 | perturbation B-Process
10025 | theory I-Process
10026 | used O
10027 | to O
10028 | describe O
10029 | quantitatively O
10030 | the O
10031 | volumetric O
10032 | properties O
10033 | of O
10034 | fluids B-Material
10035 | . O
10036 | The O
10037 | reader O
10038 | is O
10039 | referred O
10040 | to O
10041 | several O
10042 | reviews O
10043 | on O
10044 | the O
10045 | topic O
10046 | which O
10047 | describe O
10048 | the O
10049 | various O
10050 | stages O
10051 | of O
10052 | its O
10053 | development O
10054 | and O
10055 | the O
10056 | multiple O
10057 | versions O
10058 | available O
10059 | [ O
10060 | 50 O
10061 | – O
10062 | 53 O
10063 | ] O
10064 | . O
10065 | The O
10066 | fundamental O
10067 | difference O
10068 | between O
10069 | the O
10070 | versions O
10071 | is O
10072 | in O
10073 | the O
10074 | underlying O
10075 | intermolecular B-Process
10076 | potential I-Process
10077 | employed O
10078 | to O
10079 | describe O
10080 | the O
10081 | unbounded B-Material
10082 | constituent I-Material
10083 | particles I-Material
10084 | . O
10085 | Hard B-Material
10086 | spheres I-Material
10087 | , O
10088 | square B-Material
10089 | well I-Material
10090 | fluids I-Material
10091 | , O
10092 | LJ B-Material
10093 | fluids I-Material
10094 | , O
10095 | argon B-Material
10096 | , O
10097 | alkanes B-Material
10098 | have O
10099 | all O
10100 | been O
10101 | employed O
10102 | as O
10103 | reference B-Material
10104 | fluids I-Material
10105 | in O
10106 | the O
10107 | different O
10108 | incarnations O
10109 | of O
10110 | SAFT B-Process
10111 | . O
10112 | For O
10113 | the O
10114 | purpose O
10115 | of O
10116 | this O
10117 | work O
10118 | we O
10119 | will O
10120 | center O
10121 | on O
10122 | a O
10123 | particular O
10124 | version O
10125 | of O
10126 | the O
10127 | SAFT B-Process
10128 | EoS I-Process
10129 | , O
10130 | i.e. O
10131 | the O
10132 | SAFT-VR B-Process
10133 | Mie I-Process
10134 | recently O
10135 | proposed O
10136 | by O
10137 | Laffitte O
10138 | et O
10139 | al O
10140 | . O
10141 | [ O
10142 | 54 O
10143 | ] O
10144 | and O
10145 | expanded O
10146 | into O
10147 | a O
10148 | group B-Process
10149 | contribution I-Process
10150 | approach I-Process
10151 | , O
10152 | SAFT-γ B-Process
10153 | , O
10154 | by O
10155 | Papaioannou O
10156 | et O
10157 | al O
10158 | . O
10159 | [ O
10160 | 55 O
10161 | ] O
10162 | . O
10163 | This O
10164 | particular O
10165 | version O
10166 | of O
10167 | SAFT B-Process
10168 | provides O
10169 | a O
10170 | closed B-Process
10171 | form I-Process
10172 | EoS I-Process
10173 | that O
10174 | describes O
10175 | the O
10176 | macroscopical O
10177 | properties O
10178 | of O
10179 | the O
10180 | Mie B-Process
10181 | potential I-Process
10182 | [ O
10183 | 56 O
10184 | ] O
10185 | , O
10186 | also O
10187 | known O
10188 | as O
10189 | the O
10190 | ( B-Process
10191 | m,n I-Process
10192 | ) I-Process
10193 | potential I-Process
10194 | ; O
10195 | a O
10196 | generalized O
10197 | form O
10198 | of O
10199 | the O
10200 | LJ B-Process
10201 | potential I-Process
10202 | ( O
10203 | albeit O
10204 | predating O
10205 | it O
10206 | by O
10207 | decades O
10208 | ) O
10209 | . O
10210 | The O
10211 | Mie B-Process
10212 | potential I-Process
10213 | has O
10214 | the O
10215 | form O
10216 | ( O
10217 | 1 O
10218 | ) O
10219 | ϕ O
10220 | ( O
10221 | r O
10222 | )= O
10223 | Cεσrλr O
10224 | − O
10225 | σrλawhere O
10226 | C O
10227 | is O
10228 | an O
10229 | analytical O
10230 | function O
10231 | of O
10232 | the O
10233 | repulsive O
10234 | and O
10235 | attractive O
10236 | exponents O
10237 | , O
10238 | λa O
10239 | and O
10240 | λr O
10241 | , O
10242 | respectively O
10243 | , O
10244 | σ O
10245 | is O
10246 | a O
10247 | parameter O
10248 | that O
10249 | defines O
10250 | the O
10251 | length O
10252 | scale O
10253 | and O
10254 | is O
10255 | loosely O
10256 | related O
10257 | to O
10258 | the O
10259 | average O
10260 | diameter O
10261 | of O
10262 | a O
10263 | Mie O
10264 | bead B-Material
10265 | ; O
10266 | ɛ O
10267 | defines O
10268 | the O
10269 | energy O
10270 | scale O
10271 | and O
10272 | corresponds O
10273 | to O
10274 | the O
10275 | minimum O
10276 | potential O
10277 | energy O
10278 | between O
10279 | two O
10280 | isolated O
10281 | beads B-Material
10282 | ; O
10283 | expressed O
10284 | here O
10285 | as O
10286 | a O
10287 | ratio O
10288 | to O
10289 | the O
10290 | Boltzmann O
10291 | constant O
10292 | , O
10293 | kB O
10294 | . O
10295 | The O
10296 | Mie O
10297 | function O
10298 | , O
10299 | as O
10300 | written O
10301 | above O
10302 | , O
10303 | deceivingly O
10304 | suggests O
10305 | that O
10306 | four O
10307 | parameters O
10308 | are O
10309 | needed O
10310 | to O
10311 | characterize O
10312 | the O
10313 | behaviour O
10314 | of O
10315 | an O
10316 | isotropic B-Material
10317 | molecule I-Material
10318 | , O
10319 | however O
10320 | the O
10321 | exponents O
10322 | λa O
10323 | and O
10324 | λr O
10325 | are O
10326 | intimately O
10327 | related O
10328 | , O
10329 | and O
10330 | for O
10331 | fluid B-Material
10332 | phase O
10333 | equilibria O
10334 | , O
10335 | one O
10336 | needs O
10337 | not O
10338 | consider O
10339 | them O
10340 | as O
10341 | independent O
10342 | parameters O
10343 | [ O
10344 | 57 O
10345 | ] O
10346 | . O
10347 | Accordingly O
10348 | , O
10349 | we O
10350 | choose O
10351 | herein O
10352 | to O
10353 | fix O
10354 | the O
10355 | attractive O
10356 | exponent O
10357 | to O
10358 | λa O
10359 | = O
10360 | 6 O
10361 | which O
10362 | would O
10363 | be O
10364 | expected O
10365 | to O
10366 | be O
10367 | representative O
10368 | of O
10369 | the O
10370 | dispersion O
10371 | scaling O
10372 | of O
10373 | most O
10374 | simple B-Material
10375 | fluids I-Material
10376 | and O
10377 | refer O
10378 | from O
10379 | here O
10380 | on O
10381 | to O
10382 | the O
10383 | repulsive O
10384 | parameter O
10385 | as O
10386 | λ O
10387 | = O
10388 | λr O
10389 | . O
10390 | The O
10391 | potential O
10392 | simplifies O
10393 | to O
10394 | ( O
10395 | 2 O
10396 | ) O
10397 | ϕ O
10398 | ( O
10399 | r O
10400 | )= O
10401 | λλ O
10402 | − O
10403 | 6λ66 O
10404 | /( O
10405 | λ O
10406 | − O
10407 | 6 O
10408 | ) O
10409 | εσrλ O
10410 | − O
10411 | σr6 O
10412 |
10413 | The O
10414 | data B-Process
10415 | acquisition I-Process
10416 | strategies I-Process
10417 | must O
10418 | balance O
10419 | the O
10420 | relevant O
10421 | scales O
10422 | and O
10423 | volumes O
10424 | of O
10425 | the O
10426 | datasets O
10427 | to O
10428 | be O
10429 | used O
10430 | in O
10431 | the O
10432 | physical B-Task
10433 | and I-Task
10434 | statistical I-Task
10435 | modeling I-Task
10436 | . O
10437 | Approaches O
10438 | for O
10439 | extraction B-Task
10440 | of I-Task
10441 | the I-Task
10442 | necessary I-Task
10443 | information I-Task
10444 | must O
10445 | be O
10446 | able O
10447 | to O
10448 | disregard O
10449 | spurious O
10450 | information O
10451 | , O
10452 | so O
10453 | as O
10454 | to O
10455 | develop O
10456 | a O
10457 | working O
10458 | network B-Process
10459 | of I-Process
10460 | models I-Process
10461 | for O
10462 | each O
10463 | active O
10464 | mechanism O
10465 | related O
10466 | to O
10467 | each O
10468 | degradation O
10469 | pathway O
10470 | on O
10471 | the O
10472 | mesoscopic O
10473 | physical O
10474 | level O
10475 | and O
10476 | the O
10477 | data-driven O
10478 | statistical B-Process
10479 | model I-Process
10480 | level O
10481 | . O
10482 | To O
10483 | capture B-Task
10484 | the I-Task
10485 | temporal I-Task
10486 | evolution I-Task
10487 | of O
10488 | the O
10489 | energy B-Material
10490 | material I-Material
10491 | over O
10492 | long O
10493 | time O
10494 | frames O
10495 | , O
10496 | appropriate B-Process
10497 | informatics I-Process
10498 | methods I-Process
10499 | are O
10500 | needed O
10501 | to O
10502 | balance O
10503 | data O
10504 | volume O
10505 | ( O
10506 | e.g. O
10507 | , O
10508 | simple O
10509 | univariate B-Material
10510 | time-series I-Material
10511 | data I-Material
10512 | streams I-Material
10513 | with O
10514 | high-dimensional B-Material
10515 | volumetric I-Material
10516 | imaging I-Material
10517 | datasets I-Material
10518 | ) O
10519 | while O
10520 | considering O
10521 | their O
10522 | respective O
10523 | information O
10524 | contents O
10525 | [ O
10526 | 68,69 O
10527 | ] O
10528 | . O
10529 | The O
10530 | raw O
10531 | data O
10532 | and O
10533 | extracted O
10534 | information O
10535 | must O
10536 | be O
10537 | accessible O
10538 | for O
10539 | query B-Task
10540 | and O
10541 | modeling B-Task
10542 | . O
10543 | Similarly O
10544 | , O
10545 | the O
10546 | modeling B-Process
10547 | approaches I-Process
10548 | used O
10549 | to O
10550 | understand O
10551 | and O
10552 | parameterize O
10553 | active O
10554 | mechanisms O
10555 | and O
10556 | phenomena O
10557 | over O
10558 | lifetime O
10559 | fall O
10560 | into O
10561 | the O
10562 | broad O
10563 | categories O
10564 | of O
10565 | micro B-Process
10566 | - I-Process
10567 | , I-Process
10568 | meso I-Process
10569 | - I-Process
10570 | and I-Process
10571 | macroscopic I-Process
10572 | approaches I-Process
10573 | . O
10574 | Laboratory B-Task
10575 | and I-Task
10576 | real-world I-Task
10577 | experimentation I-Task
10578 | , O
10579 | informatics B-Task
10580 | , O
10581 | analytics B-Task
10582 | , O
10583 | and O
10584 | the O
10585 | development B-Task
10586 | of I-Task
10587 | network I-Task
10588 | models I-Task
10589 | for O
10590 | mesoscopic O
10591 | evolution O
10592 | of O
10593 | energy B-Material
10594 | materials I-Material
10595 | over O
10596 | lifetime O
10597 | together O
10598 | constitute O
10599 | the O
10600 | field O
10601 | of O
10602 | degradation B-Task
10603 | science I-Task
10604 | . O
10605 |
10606 | There O
10607 | are O
10608 | some O
10609 | relevant O
10610 | studies O
10611 | on O
10612 | information B-Task
10613 | dissemination I-Task
10614 | in I-Task
10615 | transportation I-Task
10616 | systems I-Task
10617 | using O
10618 | simulations B-Process
10619 | . O
10620 | One O
10621 | category O
10622 | of O
10623 | studies O
10624 | look O
10625 | at O
10626 | how O
10627 | either O
10628 | local O
10629 | information O
10630 | ( O
10631 | only O
10632 | about O
10633 | the O
10634 | neighbours O
10635 | ) O
10636 | or O
10637 | global O
10638 | information O
10639 | ( O
10640 | about O
10641 | the O
10642 | entire O
10643 | network O
10644 | ) O
10645 | affects O
10646 | the O
10647 | global O
10648 | network O
10649 | performance O
10650 | . O
10651 | Our O
10652 | approach O
10653 | is O
10654 | different O
10655 | in O
10656 | the O
10657 | sense O
10658 | that O
10659 | we O
10660 | investigate B-Process
10661 | the I-Process
10662 | impact I-Process
10663 | of I-Process
10664 | information I-Process
10665 | on I-Process
10666 | the I-Process
10667 | global I-Process
10668 | network I-Process
10669 | performance I-Process
10670 | depending O
10671 | on O
10672 | the O
10673 | fraction O
10674 | of O
10675 | people O
10676 | that O
10677 | receive O
10678 | information O
10679 | . O
10680 | We O
10681 | analyse B-Task
10682 | what I-Task
10683 | is I-Task
10684 | the I-Task
10685 | effect I-Task
10686 | of I-Task
10687 | real I-Task
10688 | time I-Task
10689 | information I-Task
10690 | dissemination I-Task
10691 | and O
10692 | explain O
10693 | why O
10694 | this O
10695 | effect O
10696 | appears O
10697 | . O
10698 | Information O
10699 | is O
10700 | disseminated O
10701 | in O
10702 | real O
10703 | time O
10704 | and O
10705 | contains O
10706 | global O
10707 | details O
10708 | about O
10709 | how O
10710 | congested O
10711 | the O
10712 | roads O
10713 | are O
10714 | . O
10715 | This O
10716 | approach O
10717 | is O
10718 | important O
10719 | as O
10720 | it O
10721 | gives O
10722 | insights O
10723 | on O
10724 | the O
10725 | impact O
10726 | that O
10727 | massive B-Process
10728 | use I-Process
10729 | of I-Process
10730 | real-time I-Process
10731 | information I-Process
10732 | can O
10733 | have O
10734 | on O
10735 | traffic O
10736 | . O
10737 | This O
10738 | can O
10739 | be O
10740 | useful O
10741 | for O
10742 | building B-Task
10743 | more I-Task
10744 | intelligent I-Task
10745 | traffic I-Task
10746 | control I-Task
10747 | mechanisms I-Task
10748 | where O
10749 | information O
10750 | is O
10751 | a O
10752 | steering O
10753 | tool O
10754 | . O
10755 |
10756 | Generalized B-Process
10757 | polynomial I-Process
10758 | chaos I-Process
10759 | expansions I-Process
10760 | . O
10761 | One O
10762 | approach O
10763 | to O
10764 | model B-Task
10765 | densities I-Task
10766 | with O
10767 | stochastically O
10768 | dependent O
10769 | components O
10770 | numerically O
10771 | , O
10772 | is O
10773 | to O
10774 | reformulate O
10775 | the O
10776 | uncertainty B-Task
10777 | problem I-Task
10778 | as O
10779 | a O
10780 | set O
10781 | of O
10782 | independent O
10783 | components O
10784 | through O
10785 | generalised B-Process
10786 | polynomial I-Process
10787 | chaos I-Process
10788 | expansion I-Process
10789 | [ O
10790 | 34 O
10791 | ] O
10792 | . O
10793 | As O
10794 | described O
10795 | in O
10796 | detail O
10797 | in O
10798 | Section O
10799 | 3.1 O
10800 | , O
10801 | a O
10802 | Rosenblatt B-Process
10803 | transformation I-Process
10804 | allows O
10805 | for O
10806 | the O
10807 | mapping O
10808 | between O
10809 | any O
10810 | domain O
10811 | and O
10812 | the O
10813 | unit O
10814 | hypercube O
10815 | [ O
10816 | 0 O
10817 | , O
10818 | 1 O
10819 | ] O
10820 | D O
10821 | . O
10822 | With O
10823 | a O
10824 | double O
10825 | transformation O
10826 | we O
10827 | can O
10828 | reformulate O
10829 | the O
10830 | response O
10831 | function O
10832 | f O
10833 | asf O
10834 | ( O
10835 | x,t,Q O
10836 | )= O
10837 | f O
10838 | ( O
10839 | x,t,TQ O
10840 | − O
10841 | 1 O
10842 | ( O
10843 | TR O
10844 | ( O
10845 | R O
10846 | )))≈ O
10847 | fˆ O
10848 | ( O
10849 | x,t,R O
10850 | )=∑ O
10851 | n O
10852 | ∈ O
10853 | INcn O
10854 | ( O
10855 | x,t O
10856 | ) O
10857 | Φn O
10858 | ( O
10859 | R O
10860 | ) O
10861 | , O
10862 | where O
10863 | R O
10864 | is O
10865 | any O
10866 | random O
10867 | variable O
10868 | drawn O
10869 | from O
10870 | pR O
10871 | , O
10872 | which O
10873 | for O
10874 | simplicity O
10875 | is O
10876 | chosen O
10877 | to O
10878 | consists O
10879 | of O
10880 | independent O
10881 | components O
10882 | . O
10883 | Also O
10884 | , O
10885 | { O
10886 | Φn O
10887 | } O
10888 | n O
10889 | ∈ O
10890 | IN O
10891 | is O
10892 | constructed O
10893 | to O
10894 | be O
10895 | orthogonal O
10896 | with O
10897 | respect O
10898 | to O
10899 | LR O
10900 | , O
10901 | not O
10902 | LQ O
10903 | . O
10904 | In O
10905 | any O
10906 | case O
10907 | , O
10908 | R O
10909 | is O
10910 | either O
10911 | selected O
10912 | from O
10913 | the O
10914 | Askey-Wilson B-Process
10915 | scheme I-Process
10916 | , O
10917 | or O
10918 | calculated O
10919 | using O
10920 | the O
10921 | discretized B-Process
10922 | Stieltjes I-Process
10923 | procedure I-Process
10924 | . O
10925 | We O
10926 | remark O
10927 | that O
10928 | the O
10929 | accuracy O
10930 | of O
10931 | the O
10932 | approximation O
10933 | deteriorate O
10934 | if O
10935 | the O
10936 | transformation O
10937 | composition O
10938 | TQ O
10939 | − O
10940 | 1 O
10941 | ∘ O
10942 | TR O
10943 | is O
10944 | not O
10945 | smooth O
10946 | [ O
10947 | 34 O
10948 | ] O
10949 | . O
10950 | Dakota O
10951 | , O
10952 | Turns O
10953 | , O
10954 | and O
10955 | Chaospy O
10956 | all O
10957 | support O
10958 | generalized B-Process
10959 | polynomial I-Process
10960 | chaos I-Process
10961 | expansions I-Process
10962 | for O
10963 | independent O
10964 | stochastic O
10965 | variables O
10966 | and O
10967 | the O
10968 | Normal O
10969 | / O
10970 | Nataf O
10971 | copula O
10972 | listed O
10973 | in O
10974 | Table O
10975 | 2 O
10976 | . O
10977 | Since O
10978 | Chaospy O
10979 | has O
10980 | the O
10981 | Rosenblatt B-Process
10982 | transformation I-Process
10983 | underlying O
10984 | the O
10985 | computational B-Material
10986 | framework I-Material
10987 | , O
10988 | generalized B-Process
10989 | polynomial I-Process
10990 | chaos I-Process
10991 | expansions I-Process
10992 | are O
10993 | in O
10994 | fact O
10995 | available O
10996 | for O
10997 | all O
10998 | densities O
10999 | . O
11000 |
11001 | The O
11002 | main O
11003 | drawback O
11004 | of O
11005 | thermo-oxidation B-Process
11006 | in O
11007 | most O
11008 | actual O
11009 | devices O
11010 | and O
11011 | ITER B-Material
11012 | is O
11013 | its O
11014 | limitation O
11015 | to O
11016 | maintenance O
11017 | periods O
11018 | , O
11019 | when O
11020 | the O
11021 | vessel B-Material
11022 | walls O
11023 | can O
11024 | be O
11025 | heated O
11026 | up O
11027 | around O
11028 | 300 O
11029 | – O
11030 | 400 O
11031 | ° O
11032 | C O
11033 | by O
11034 | hot O
11035 | helium B-Material
11036 | injection O
11037 | through O
11038 | the O
11039 | cooling B-Material
11040 | system I-Material
11041 | [ O
11042 | 19,20 O
11043 | ] O
11044 | , O
11045 | and O
11046 | also O
11047 | because O
11048 | of O
11049 | the O
11050 | required O
11051 | reconditioning B-Task
11052 | of O
11053 | the O
11054 | walls O
11055 | before O
11056 | plasma B-Task
11057 | operation I-Task
11058 | to O
11059 | remove O
11060 | the O
11061 | absorbed O
11062 | oxygen B-Material
11063 | [ O
11064 | 10 O
11065 | ] O
11066 | . O
11067 | However O
11068 | , O
11069 | the O
11070 | temperature O
11071 | achieved O
11072 | is O
11073 | not O
11074 | homogeneous O
11075 | over O
11076 | the O
11077 | vessel B-Material
11078 | , O
11079 | as O
11080 | it O
11081 | is O
11082 | limited O
11083 | to O
11084 | the O
11085 | distance O
11086 | to O
11087 | the O
11088 | cooling B-Material
11089 | tubes I-Material
11090 | , O
11091 | and O
11092 | thus O
11093 | to O
11094 | the O
11095 | device O
11096 | design O
11097 | . O
11098 | The O
11099 | analysis O
11100 | of O
11101 | this O
11102 | study O
11103 | is O
11104 | a O
11105 | continuation O
11106 | of O
11107 | previous O
11108 | works O
11109 | done O
11110 | for O
11111 | the O
11112 | treatment B-Task
11113 | of I-Task
11114 | ITER I-Task
11115 | carbon I-Task
11116 | co-deposits I-Task
11117 | [ O
11118 | 1 O
11119 | – O
11120 | 3 O
11121 | ] O
11122 | , O
11123 | so O
11124 | the O
11125 | temperatures O
11126 | studied O
11127 | are O
11128 | in O
11129 | the O
11130 | range O
11131 | of O
11132 | 350 O
11133 | ° O
11134 | C O
11135 | for O
11136 | divertor B-Material
11137 | and O
11138 | 200 O
11139 | – O
11140 | 275 O
11141 | ° O
11142 | C O
11143 | for O
11144 | main B-Material
11145 | wall I-Material
11146 | and O
11147 | remote B-Material
11148 | parts I-Material
11149 | . O
11150 | At O
11151 | present O
11152 | , O
11153 | due O
11154 | to O
11155 | budget O
11156 | restrains O
11157 | as O
11158 | well O
11159 | as O
11160 | due O
11161 | to O
11162 | tritium B-Material
11163 | trapped O
11164 | in O
11165 | co-deposited O
11166 | carbon B-Material
11167 | layers I-Material
11168 | , O
11169 | ITER B-Material
11170 | will O
11171 | not O
11172 | use O
11173 | carbon B-Material
11174 | materials I-Material
11175 | at O
11176 | the O
11177 | divertor B-Material
11178 | strike O
11179 | points O
11180 | in O
11181 | spite O
11182 | of O
11183 | their O
11184 | excellent O
11185 | resilience O
11186 | against O
11187 | large O
11188 | heat O
11189 | loads O
11190 | . O
11191 | Nevertheless O
11192 | , O
11193 | many O
11194 | present O
11195 | experimental O
11196 | nuclear B-Material
11197 | fusion I-Material
11198 | devices I-Material
11199 | ( O
11200 | DIII-D B-Material
11201 | , O
11202 | TCV B-Material
11203 | , O
11204 | etc. O
11205 | ) O
11206 | and O
11207 | new O
11208 | ones O
11209 | ( O
11210 | JT-60SA B-Material
11211 | , O
11212 | KSTAR B-Material
11213 | , O
11214 | Wenderstein-7X B-Material
11215 | ) O
11216 | use O
11217 | carbon B-Material
11218 | elements I-Material
11219 | , O
11220 | so O
11221 | the O
11222 | removal B-Task
11223 | of I-Task
11224 | carbon I-Task
11225 | co-deposits I-Task
11226 | is O
11227 | still O
11228 | necessary O
11229 | for O
11230 | a O
11231 | better O
11232 | device O
11233 | operation O
11234 | — O
11235 | plasma B-Task
11236 | density I-Task
11237 | control I-Task
11238 | , O
11239 | dust B-Material
11240 | events O
11241 | , O
11242 | etc O
11243 | . O
11244 | The O
11245 | temperatures O
11246 | used O
11247 | in O
11248 | this O
11249 | work O
11250 | are O
11251 | not O
11252 | very O
11253 | different O
11254 | from O
11255 | the O
11256 | ones O
11257 | achievable O
11258 | in O
11259 | present O
11260 | devices O
11261 | , O
11262 | such O
11263 | that O
11264 | the O
11265 | results O
11266 | can O
11267 | be O
11268 | extrapolated O
11269 | to O
11270 | them O
11271 | . O
11272 | Moreover O
11273 | , O
11274 | even O
11275 | for O
11276 | ITER B-Material
11277 | this O
11278 | study O
11279 | could O
11280 | be O
11281 | useful O
11282 | if O
11283 | carbon B-Material
11284 | materials I-Material
11285 | have O
11286 | to O
11287 | be O
11288 | eventually O
11289 | installed O
11290 | in O
11291 | the O
11292 | case O
11293 | that O
11294 | operation O
11295 | with O
11296 | tungsten B-Material
11297 | tiles I-Material
11298 | at O
11299 | the O
11300 | strike O
11301 | points O
11302 | is O
11303 | precluded O
11304 | by O
11305 | unexpected O
11306 | reasons O
11307 | . O
11308 |
11309 |
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https://raw.githubusercontent.com/midas-research/keyphrase-extraction-as-sequence-labeling-data/8d5643b44b558483c5e5edf8e4c4d8ca0ade8912/bltsm-vs-blstm-crf.png
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