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• W2769832018 abstract "Vapor liquid equilibria (VLE) and condensed phase properties of carbon dioxide and sulfur dioxide are calculated using first principles Monte Carlo (FPMC) simulations to assess the performance of several density functionals, notably PBE-D3, BLYP-D3, PBE0-D3, M062X-D3, and rVV10. GGA functionals were used to compute complete vapor liquid coexistence curves (VLCCs) to estimate critical properties, while the hybrid and nonlocal van der Waals functionals were used only for computing density at a single state point due to the high computational cost. Our results show that the BLYP-D3 functional performs well in predicting VLE properties for both molecules when compared with other functionals. In the liquid phase, pair correlation functions reveal that there is not a significant difference in the location of the peak for the first solvation shell while the peak heights are different for different functionals. Overall, the BLYP-D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO2 and SO2 . © 2017 Wiley Periodicals, Inc." @default.
• W2769832018 created "2017-12-04" @default.
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• W2769832018 creator A5085065145 @default.
• W2769832018 date "2017-11-21" @default.
• W2769832018 modified "2023-09-29" @default.
• W2769832018 title "Performance of density functionals for modeling vapor liquid equilibria of CO₂and SO₂" @default.
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• W2769832018 doi "https://doi.org/10.1002/jcc.25123" @default.
• W2769832018 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29164642" @default.
• W2769832018 hasPublicationYear "2017" @default.
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