(395y) Adsorption Equilibrium Properties of CO2 and Methane in MIL-100(Fe) Predicted By Monte Carlo Simulation

MIL-100 is a mesoporous MOF material built by the connection of hybrid supertetrahedra which further assemble forming very large cylindrical pores. This particular framework gives high gas storage capacities. In this study, we investigated adsorption equilibrium properties of CO2 and methane in MIL-100 (Fe) using the Monte Carlo methodology in the grand canonical ensemble (GCMC). We develop a new consistent force field for both gases and compared with the general force fields. Adsorption isotherms were performed at room temperature using united atom (UA) and atom-atom (AA) gas models. Among the general force fields tested the Universal gave better results. The simulated isotherm using methane united atom model and CO2 atom-atom model gave the best agreement with the experimental data. We found that both gases did not adsorb into the supertetrahedra. NVT simulations at low temperature were carried out to estimate adsorption sites. Potential maps of selected sections of the framework were performed to give the energy of each site. Adsorption heat also was estimated.