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• W3147804586 endingPage "3882" @default.
• W3147804586 startingPage "3867" @default.
• W3147804586 abstract "Determining unlike-pair interaction parameters, whether for group contribution equation of state or molecular simulations, is a challenge for the prediction of thermodynamic properties. As the number of components and their respective complexity increase, it becomes impractical to fit all the unlike interactions. Lorentz–Berthelot combining rules work well for systems, where the main interactions are dispersion forces, but they do not account for electrostatics. In this work, we derive predictive combining rules within the SAFT-γ-Mie framework. In the resulting model, the unlike-pair interactions account for the effect of ionization energies, partial charges, dipole moments, and quadrupole moments. We then estimate these properties for molecular fragments using density functional theory calculations and demonstrate their use to obtain realistic cross-interaction energies without the need for experimental data. An open-source python package, Multipole Approach to Predictively Scale Cross-Interactions, is included to facilitate use of the methods presented in this work. A good qualitative agreement was obtained for all phase equilibria calculations of binary mixtures containing carbon dioxide with propane, hexane, benzene, and water, as well as mixtures of hexane and benzene. Finally, we discuss future improvements to our methodology, including the use of physical insights when fitting self-interaction parameters." @default.
• W3147804586 created "2021-04-13" @default.
• W3147804586 creator A5064519981 @default.
• W3147804586 creator A5079063863 @default.
• W3147804586 date "2021-04-07" @default.
• W3147804586 modified "2023-10-15" @default.
• W3147804586 title "SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water" @default.
• W3147804586 cites W1229311352 @default.
• W3147804586 cites W1261644857 @default.
• W3147804586 cites W1965173894 @default.
• W3147804586 cites W1968030473 @default.
• W3147804586 cites W1971275758 @default.
• W3147804586 cites W1972839841 @default.
• W3147804586 cites W1974667766 @default.
• W3147804586 cites W1975108131 @default.
• W3147804586 cites W1976161355 @default.
• W3147804586 cites W1977450122 @default.
• W3147804586 cites W1980129209 @default.
• W3147804586 cites W1984104023 @default.
• W3147804586 cites W1984599229 @default.
• W3147804586 cites W1986409845 @default.
• W3147804586 cites W1987198520 @default.
• W3147804586 cites W1993077801 @default.
• W3147804586 cites W1993383767 @default.
• W3147804586 cites W1997592869 @default.
• W3147804586 cites W2002004627 @default.
• W3147804586 cites W2009580740 @default.
• W3147804586 cites W2013080982 @default.
• W3147804586 cites W2020898345 @default.
• W3147804586 cites W2024409043 @default.
• W3147804586 cites W2025759763 @default.
• W3147804586 cites W2028922082 @default.
• W3147804586 cites W2033990154 @default.
• W3147804586 cites W2034002438 @default.
• W3147804586 cites W2038767330 @default.
• W3147804586 cites W2045194735 @default.
• W3147804586 cites W2048345437 @default.
• W3147804586 cites W2049996223 @default.
• W3147804586 cites W2051381895 @default.
• W3147804586 cites W2052818196 @default.
• W3147804586 cites W2053168115 @default.
• W3147804586 cites W2056500419 @default.
• W3147804586 cites W2058190040 @default.
• W3147804586 cites W2063477305 @default.
• W3147804586 cites W2069006374 @default.
• W3147804586 cites W2070753604 @default.
• W3147804586 cites W2070896711 @default.
• W3147804586 cites W2074697180 @default.
• W3147804586 cites W2075342187 @default.
• W3147804586 cites W2078276098 @default.
• W3147804586 cites W2080046646 @default.
• W3147804586 cites W2085237940 @default.
• W3147804586 cites W2088033754 @default.
• W3147804586 cites W2097494644 @default.
• W3147804586 cites W2101383092 @default.
• W3147804586 cites W2102696346 @default.
• W3147804586 cites W2103848798 @default.
• W3147804586 cites W2105898331 @default.
• W3147804586 cites W2119221218 @default.
• W3147804586 cites W2120107708 @default.
• W3147804586 cites W2122080329 @default.
• W3147804586 cites W2130918438 @default.
• W3147804586 cites W2143981217 @default.
• W3147804586 cites W2145740827 @default.
• W3147804586 cites W2147993766 @default.
• W3147804586 cites W2150540474 @default.
• W3147804586 cites W2152818147 @default.
• W3147804586 cites W2161445639 @default.
• W3147804586 cites W2167029191 @default.
• W3147804586 cites W2196401009 @default.
• W3147804586 cites W2207158931 @default.
• W3147804586 cites W2322250088 @default.
• W3147804586 cites W2323921122 @default.
• W3147804586 cites W2327799698 @default.
• W3147804586 cites W2329289467 @default.
• W3147804586 cites W2333619746 @default.
• W3147804586 cites W2345207909 @default.
• W3147804586 cites W2508886148 @default.
• W3147804586 cites W2516419394 @default.
• W3147804586 cites W2535255940 @default.
• W3147804586 cites W2576672839 @default.
• W3147804586 cites W2607928163 @default.
• W3147804586 cites W2808478101 @default.
• W3147804586 cites W2901610792 @default.
• W3147804586 cites W2909579429 @default.
• W3147804586 cites W2966906678 @default.
• W3147804586 cites W3003453286 @default.
• W3147804586 cites W3003559188 @default.
• W3147804586 cites W3013787405 @default.
• W3147804586 cites W3086168062 @default.
• W3147804586 cites W3139479016 @default.
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• W3147804586 doi "https://doi.org/10.1021/acs.jpcb.1c00851" @default.
• W3147804586 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33826844" @default.
• W3147804586 hasPublicationYear "2021" @default.
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