Adsorption and diffusion of the H2/CO2/CO/MeOH/EtOH mixture into the ZIF-7 using molecular simulation.

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 indicate that the CO, CO2, and H2 guest molecules are adsorbed on both the Zn metal atom and the organic linker (especially the C1 atom). 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.

Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite.

Due to the importance of synthesis gas's entire conversion to methanol, the separation of methanol from unconverted synthesis gas is an industrial challenge. In this work, the influence of temperature, guest molecules concentrations (methanol and ethanol), and acid site density (Si/Al) of zeolites on the diffusion of methanol and ethanol, pure and binary mixture (80% methanol and 20% ethanol) in silicalite-1 and HZSM-5 (Si/Al = 47 and 23) were studied by using of the COMPASS force-field molecular dynamics method. Also, the adsorption of pure methanol and ethanol and binary mixture through these zeolites has been studied by using the Grand Canonical Monte Carlo (GCMC) method. The calculated adsorption rate and isosteric heat of adsorption for ethanol are lower and higher than methanol, respectively. The results of the binary mixture show that HZSM-5 (Si/Al = 23) has the lowest adsorption selectivity and most diffusion selectivity. The calculated diffusion coefficients of methanol and ethanol guest molecules decreased with rising guest molecule concentration and Si/Al-ratios. The effect of both agents was investigated by analysis of mean square displacement (MSD) and RDF diagram.