Adsorption And Diffusion of The H2/CO2 /CO /MeOH /EtOH Mixture Into The ZIF-7 Using Molecular simulation

Abstract The adsorption and diffusion of synthesis gas components (methanol, ethanol, H2, CO2, and CO molecules) in ZIF-7 by grand canonical Monte Carlo and molecular dynamics simulation were investigated. The initial diffusion coefficient at the beginning of the process depends on the kinetic diameter of the guest molecules. Also, the diffusion coefficient at equilibrium conditions probably depends on the interaction between the guest molecules with the ZIF-7 framework. The radial distribution function results indicate that the distribution of guest molecules in the framework is affected by the interaction between the guest molecules. These results also demonstrate that the Zn atom and the organic linker are favorable sites for CO2, CO, and H2. In contrast, the organic linker is the most favorable adsorption site for methanol and ethanol guest molecules. In addition, the diffusion coefficient of guest molecules in binary mixtures is related to the attraction or repulsion between the guest molecules.