Physical Sciences and Mathematics Commons^™

Predicting The Properties Of Materials And Biomolecules With Computer Modeling, Gladys Greene, Yao Houndonougbo

2020 Symposium Posters

Abstract:

The advance of theoretical chemistry methods and the increase in computing power have resulted in the frequent use of computer in chemistry, material science, and biology. Zeolitic imidazole frameworks (ZIFs) are a subclass of MOFs which are materials that are made by coordinating transition metal ions to organic ligands to form porous network structures. We have performed Gibbs ensemble Monte Carlo simulations to study the equilibrium selectivity for an equimolar mixture of CO₂ /CH₄ in ZIF-93 at 298K and for pressures up to 80 bar. The results of the simulations revealed the role of pressure in the …