Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2
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 vander 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. Altogether, theBLYP-D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO2 and SO2.
- Authors:
-
- Mississippi State Univ., Mississippi State, MS (United States). Dave C. Swalm School of Chemical Engineering, and Center for Advanced Vehicular Systems
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- OSTI Identifier:
- 1461662
- Grant/Contract Number:
- AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Computational Chemistry
- Additional Journal Information:
- Journal Volume: 39; Journal Issue: 8; Journal ID: ISSN 0192-8651
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; first principles Monte Carlo; dispersion; vapor liquid equilibria; CO2; SO2; density functional theory
Citation Formats
Goel, Himanshu, Windom, Zachary W., Jackson, Amber A., and Rai, Neeraj. Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2. United States: N. p., 2017.
Web. doi:10.1002/jcc.25123.
Goel, Himanshu, Windom, Zachary W., Jackson, Amber A., & Rai, Neeraj. Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2. United States. https://doi.org/10.1002/jcc.25123
Goel, Himanshu, Windom, Zachary W., Jackson, Amber A., and Rai, Neeraj. Tue .
"Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2". United States. https://doi.org/10.1002/jcc.25123. https://www.osti.gov/servlets/purl/1461662.
@article{osti_1461662,
title = {Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2},
author = {Goel, Himanshu and Windom, Zachary W. and Jackson, Amber A. and Rai, Neeraj},
abstractNote = {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 vander 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. Altogether, theBLYP-D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO2 and SO2.},
doi = {10.1002/jcc.25123},
journal = {Journal of Computational Chemistry},
number = 8,
volume = 39,
place = {United States},
year = {Tue Nov 21 00:00:00 EST 2017},
month = {Tue Nov 21 00:00:00 EST 2017}
}
Web of Science
Figures / Tables:
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