Adsorption of Methane by Metal-Organic Structures Using Molecular Dynamics

Abstract

Adsorption technology has attracted much attention for gas storage and heat-driven adsorption heat pumps due to its low cost and recyclability. Metal-organic frameworks with high porosity have become ideal adsorbents in recent years due to their high adsorption capacity. We simulated the adsorption of CH4 in HKUST-1 using molecular dynamics. The methane uptake was calculated from the adsorption kinetic curves and compared with experimental values. The relationship between thermodynamic properties such as the thermal conductivity of the adsorption phase based on the adsorption amount was also analyzed.