├── .gitignore ├── CHANGELOG.md ├── LICENSE.txt ├── MANIFEST.in ├── README.rst ├── docs └── source │ ├── basic │ ├── rings.jpg │ ├── sgtpy.component.rst │ ├── sgtpy.guidelines.rst │ ├── sgtpy.mixsaft.rst │ ├── sgtpy.mixtures.rst │ └── sgtpy.puresaft.rst │ ├── conf.py │ ├── equilibrium │ ├── sgtpy.flash.rst │ ├── sgtpy.multiflash.rst │ ├── sgtpy.stability.rst │ └── sgtpy.vle.rst │ ├── fit │ ├── fit.mixtures.rst │ ├── fit.pure.rst │ ├── hexaneift.jpg │ └── hexanepure.jpg │ ├── index.rst │ ├── sgt │ ├── ethanolhexane_beta0.jpg │ ├── ethanolwater_beta0.jpg │ ├── sgt.jpg │ ├── sgt.tenbeta0.rst │ ├── sgt.tenpure.rst │ └── sgt.tensgt.rst │ ├── sgtpy.equilibrium.rst │ ├── sgtpy.fit.rst │ ├── sgtpy.rst │ └── sgtpy.sgt.rst ├── examples ├── 1. Components and mixtures.ipynb ├── 10. Square Gradient Theory for mixtures (beta=0).ipynb ├── 11. Square Gradient Theory for mixtures (beta != 0).ipynb ├── 12. Fit pure fluid parameters.ipynb ├── 13. Fit phase quilibria (kij) - Hexane + Ethanol.ipynb ├── 14. Fit phase equilibria - Cross association - Water + Ethanol.ipynb ├── 15. Fit phase equilibria - Induced association - Ethanol + CPME.ipynb ├── 2. Property calculations from SAFT-VR-Mie EoS (pure fluid).ipynb ├── 3. Property calculations from SAFT-VR-Mie EoS (Mixture).ipynb ├── 4. Phase stability test (tpd).ipynb ├── 5. Two phase flash (TP).ipynb ├── 6. Vapor Liquid Equilibria (Bubble and dew points).ipynb ├── 7. Liquid Liquid Equilibria (LLE).ipynb ├── 8. Three phase equilibria (VLLE).ipynb ├── 9. Square Gradient Theory for pure fluids.ipynb ├── GC SAFT-Gamma-Mie Examples │ ├── 1. Database.ipynb │ ├── 10. VLLE for ternary mixture.ipynb │ ├── 11. SGT for pure fluids.ipynb │ ├── 12. SGT for fluid mixtures (beta = 0).ipynb │ ├── 13. SGT for fluid mixtures (beta != 0).ipynb │ ├── 2. Creating components and mixtures.ipynb │ ├── 3. Pure fluid calculations.ipynb │ ├── 4. Fluid mixture calculations.ipynb │ ├── 5. Phase stability for mixtures.ipynb │ ├── 6. VLE for mixtures.ipynb │ ├── 6.2 VLE for ternary mixture.ipynb │ ├── 7. LLE for binary mixture.ipynb │ ├── 8. LLE for ternary mixture.ipynb │ ├── 8.2 LLE for ternary mixture.ipynb │ └── 9. VLLE for binary mixture.ipynb └── SGTPy's paper notebooks │ ├── Fit Equilibrium Ethanol + CPME.ipynb │ ├── Fit Equilibrium Hexane + Ethanol.ipynb │ ├── Fit Equilibrium Water + Ethanol.ipynb │ ├── Fit Pure components parameters Hexane.ipynb │ ├── Fit beta for SGT Hexane + Ethanol.ipynb │ ├── Hexane + Ethanol + CPME.ipynb │ ├── Hexane + Ethanol.ipynb │ ├── Metane + Dodecane.ipynb │ ├── Pure Water.ipynb │ ├── Reuse of SGTPy functions.ipynb │ ├── Water + Butanol + MTBE .ipynb │ └── Water + Butanol.ipynb ├── long_description.rst ├── requirements.txt ├── setup.py └── sgtpy ├── __init__.py ├── config_asso.py ├── constants.py ├── database.py ├── database ├── saftgamma_database.xlsx └── saftgamma_database_v018.xlsx ├── equilibrium ├── __init__.py ├── bubble.py ├── dew.py ├── equilibriumresult.py ├── flash.py ├── hazb.py ├── hazt.py ├── lle.py ├── multiflash.py └── stability.py ├── fit ├── __init__.py ├── fit_beta.py ├── fit_cii.py ├── fitbinary.py └── fitmulticomponent.py ├── gammamie_mixtures ├── B_monomer.py ├── __init__.py ├── a1_monomer.py ├── a1sB_monomer.py ├── a1s_monomer.py ├── a2_monomer.py ├── a2new_chain.py ├── a3_monomer.py ├── ahs_monomer.py ├── ares.py ├── association_aux.py ├── density_solver.py ├── g1sigma_chain.py ├── g2mca_chain.py ├── gammac_chain.py ├── gdHS_chain.py ├── ideal.py ├── lngmie_chain.py ├── monomer_aux.py └── saftgammamie_mixture.py ├── gammamie_pure ├── B_monomer.py ├── EquilibriumResult.py ├── __init__.py ├── a1_monomer.py ├── a1sB_monomer.py ├── a1s_monomer.py ├── a2_monomer.py ├── a2new_chain.py ├── a3_monomer.py ├── ahs_monomer.py ├── ares.py ├── association_aux.py ├── critical_pure.py ├── density_solver.py ├── g1sigma_chain.py ├── g2mca_chain.py ├── gammac_chain.py ├── gdHS_chain.py ├── ideal.py ├── lngmie_chain.py ├── monomer_aux.py ├── psat_saft.py ├── saftgammamie_pure.py └── tsat_saft.py ├── math.py ├── mixture.py ├── saft.py ├── saft_forcefield.py ├── secondorder.py ├── sgt ├── __init__.py ├── coloc_z.py ├── coloc_z_ds.py ├── linear_spot.py ├── path_sk.py ├── reference_component.py ├── sgt_beta0.py ├── sgtpure.py └── tensionresult.py ├── src ├── cijmix_cy.pyx └── coloc_cy.pyx ├── vrmie_mixtures ├── B_monomer.py ├── __init__.py ├── a1_monomer.py ├── a1sB_monomer.py ├── a1s_monomer.py ├── a2_monomer.py ├── a2new_chain.py ├── a3_monomer.py ├── ahs_monomer.py ├── ares.py ├── association_aux.py ├── density_solver.py ├── g1sigma_chain.py ├── g2mca_chain.py ├── gammac_chain.py ├── ghs_chain.py ├── ideal.py ├── lngmie_chain.py ├── monomer_aux.py ├── polarGV.py └── saftvrmiemix.py └── vrmie_pure ├── B_monomer.py ├── EquilibriumResult.py ├── __init__.py ├── a1sB_monomer.py ├── a1s_monomer.py ├── a2m_monomer.py ├── a3m_monomer.py ├── aHS_monomer.py ├── ares.py ├── association_aux.py ├── critical_pure.py ├── density_solver.py ├── g1sigma_chain.py ├── g2sigma_chain.py ├── gdHS_chain.py ├── ideal.py ├── lngmie_chain.py ├── monomer_aux.py ├── polarGV.py ├── psat_saft.py ├── saftvrmie.py └── tsat_saft.py /.gitignore: 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