Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks

Abstract

Metal organic frameworks (MOFs) have received significant attention as a new family of nanoporous materials in the last decade. Variations in geometry, size, and chemical functionality of these materials have led to several thousands of different MOF structures. MOFs typically have high porosities, large surface areas, and reasonable thermal and mechanical stabilities. These properties make them ideal adsorbents for adsorption-based gas separations. It is not practically possible to test the adsorptionbased gas separation potential of all available MOFs using purely experimental techniques. Molecular simulations can guide experimental studies by providing insights into the gas adsorption and separation mechanisms of MOFs. Several molecular simulation studies have examined adsorption-based CO 2 separation using MOFs due to the importance of CO 2 capture for clean energy applications. These simulations have been able to identify the MOF having the most promising CO 2 separation properties prior to extensive experimental efforts. The aim of this chapter is to address current opportunities and challenges of molecular simulations of MOFs for adsorption-based CO 2 separations and to provide an outlook for prospective simulation studies.