Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

Abstract

Modelling gas adsorption of porous materials is nowadays an undeniable necessary in order to complement experiment findings with the purpose to enrich our fundamental understanding of adsorption mechanisms as well as develop better performing materials for gas mixture separation. In this contribution, we explore the possibility to use first-principles molecular dynamics (FPMD) and grand canonical Monte Carlo (GCMC) simulations to target the gas adsorption of disordered nanoporous chalcogenides (i.e. chalcogels). This computational scheme allows us to take advantage of the ability of FPMD to accurately describe the structure and bonding of the disordered nature of chalcogels as well as the potential of GCMC to model the adsorption mechanisms of porous networks. We assess the versatility of such scheme by evaluating the role of pore size, chemical stoichiometry and composition for multiple chalcogenide-based systems on nitrogen adsorption isotherms.