Simulations of physical adsorption of gases in IRMOFs

We performed grand canonical Monte Carlo simulations to study the adsorption of noble gases, H$_{2}$ and CO$_{2}$ in IRMOF-1. The IRMOF is modeled as a simple structure where a cubic lattice is composed of adsorption centers that reproduce the strength of the metallic corners and organic linkers in the real structure. From the adsorption isotherms obtained in our simulations we calculated the isosteric heat of adsorption and compare with available experimental results. Research supported by NSF and ACS, PRF.