Simulação molecular de adsorção de H2S em faujasitas

Abstract

Relevant experimental data of adsorption isotherms of H2S are scarce and very difficult. This make this system ideal for your study be conducted through the the techniques of Grand Canonical Monte Carlo (GCMC) simulations to obtain force field parameters that reproduce experimental data of adsorption of H2S in faujasite. Several models for the molecule of H2S in the literature were applied to the system H2S_FAU. The system using the Y molecular sieve impregnated with sodium ions (NaY) was modeled. From a new parameterization of the force field was able to reproduce experimental adsorption isotherms found in the literature.