(18a) Predictive Modeling of Adsorption and Transport in Zeolites: From High-Throughput Screening to First Principles Simulations
AIChE Annual Meeting
2020 Virtual AIChE Annual Meeting
Materials Engineering and Sciences Division
Experimental and Computational Approaches to Accelerate and Discover Inorganic Materials
Monday, November 16, 2020 - 8:00am to 8:15am
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.