(476b) First Principles Monte Carlo Simulations of Adsorption and Reaction Equilibria

Authors: 
Siepmann, J. I., University of Minnesota
Fetisov, E., University of Minnesota
Shah, M. S., University of Minnesota
Tsapatsis, M., University of Minnesota
This talk will highlight recent developments enabling first principles Monte Carlo (FPMC) simulations for which the potential energy is calculated on-the-fly using Kohn-Sham density functional theory. Applications of FPMC to the prediction of (a) adsorption isotherms for gas molecules in metal-organic frameworks with under-coordinated metal nodes and (b) reaction equilibria in cation-exchanged zeolites. Emphasis will be given to simulation methodologies and microscopic-level origins of the observed thermodynamic behavior.