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First Principles Monte Carlo Simulations of Phase, Sorption, and Reaction Equilibria

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If you have a question about this talk, please contact Lisa Masters .

This talk will highlight recent developments enabling first principles Monte Carlo (FPMC) simulations for which energies are calculated on the fly using Kohn-Sham density functional theory. Applications of FPMC to the prediction of vapor-liquid equilibria for water, methanol, and methane, adsorption isotherms for gas molecules in a metal-organic framework with undercoordinated metal nodes, and reaction equilibria in compressed vapors and in porous materials will be discussed.

This talk is part of the Theory - Chemistry Research Interest Group series.

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