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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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