Understanding the adsorption properties of CO2 and N2 by a typical MOF structure: Molecular dynamics and weak interaction visualization

• An extensible MOF-5 force field for molecular dynamics is developed. • Weak interactions between gases and MOF and on the molecular surfaces are visualized. • Gas adsorption responds more slowly to temperature changes than to pressure changes. • The structural features of the MOF have an important influence on the interactions. An extensible molecular dynamics (MD) force field for a typical metal–organic framework (MOF) has been developed and verified in comparison with experimental data. The visualization of the important weak interactions based on density functional theory (DFT) calculations is performed. The dynamic process of CO 2 and N 2 adsorption by MOF was then studied by MD methods. The gas adsorption and desorption during temperature and pressure swing were also investigated. It is found that the structural features of MOF have an important effect on the regional range and strength of the weak interactions, and the region of the van der Waals potential surface of the MOF can determine the gas density distribution. The adsorption is dominated by van der Waals interactions on the whole and the variation of the total weak interaction energy can reflect that of the adsorbed amount. The sorption/desorption responds more slowly to temperature swing than to pressure swing.