(18a) Predictive Modeling of Adsorption and Transport in Zeolites: From High-Throughput Screening to First Principles Simulations

Monte Carlo and molecular dynamics simulations can provide molecular-level insights into the complex processes underpinning chemical separations, and high-throughput computations allow for discovery of promising separation materials and optimal separation conditions. This talk will highlight (i) the use of Monte Carlo simulations with transferable molecular models to discover zeolites challenging separations, (ii) the use of first principles Monte Carlo and molecular dynamics simulations to investigate reaction equilibria in cation-exchanged zeolites and transport of xylene isomers through zeolite nanosheets.