Nanoporous materials

First Principles Monte Carlo Simulations of Adsorption and Reaction Equilibria

S​eminar by J. Ilja Siepmann, University of Minnesota, USA


Nanoporous materials, such as zeolites and metal-organic frameworks, play numerous important roles in modern oil and gas refineries and have the potential to advance the production of fuels and chemical feedstocks from renewable resources. 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.
Category Seminar
Location: PJ, lecture hall,
Starts: 12 October, 2018, 14:00
Ends: 12 October, 2018, 15:00

Published: Fri 14 Sep 2018.