(476b) First Principles Monte Carlo Simulations of Adsorption and Reaction Equilibria
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Wednesday, October 31, 2018 - 8:15am-8:30am
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.