Investigation of the hydrogen adsorbed density inside the pores of MOF-5 from path integral grand canonical Monte Carlo at supercritical and subcritical temperature

Abstract

We examine the high density limit of the adsorption isotherms of hydrogen on MOF-5. The isotherms are calculated using quantum GCMC simulations over the pressure range: 0–150 atm (1 atm = 1.01325 × 105 Pa) in the subcritical and supercritical state at 30, 50, 77, 113, 196 and 296 K. The fluid phase density in the pores for each temperature is calculated and shown to reach values higher than normal liquid density. The fluid phase density obtained at 30 K is observed to correspond to a highly compressed liquid. The radial distribution function of the adsorbed phase at 30 and 50 K are calculated. The adsorption isotherms are compared with available experimental data at 30, 50, 77 and 298 K.