First principles Monte Carlo simulations of vapor-liquid equilibria: Investigation of dispersion-corrected functionals

J. Ilja Siepmann, Matthew J. McGrath, I. F Will Kuo

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Gibbs ensemble Monte Carlo simulations are used to compute the vapor-liquid phase equilibria for water, methanol, and methane using Kohn-Sham density functional theory. The effects of various dispersion corrections for common generalized gradient approximation functional are investigated. These dispersion corrections lead to much improved accuracy for the vapor-liquid coexistence curves of methanol and methane, but the situation is less promising for water. It appears that improved dispersion corrections will be required to increase the fidely of first principles simulations for molecular systems.

Original languageEnglish (US)
Title of host publication11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings
StatePublished - Dec 1 2011
Event2011 AIChE Annual Meeting, 11AIChE - Minneapolis, MN, United States
Duration: Oct 16 2011Oct 21 2011

Publication series

Name11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings

Other

Other2011 AIChE Annual Meeting, 11AIChE
CountryUnited States
CityMinneapolis, MN
Period10/16/1110/21/11

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