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 s...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 temper- ature 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.展开更多
基金support of Natural Sciences and Engineering Research Council of Canadaof the H2Can strategic network and the Centre québécois sur les matériaux fonctionnels(CQMF/Fonds de recherche du Que′bec-Nature et technologies)
文摘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 temper- ature 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.
