Molecular simulation of adsorption and diffusion in VPI-5 and other aluminophosphates

摘要: Adsorption isotherms for argon in AlPO[sub 4]-5, 4]-8, and VPI-5 were simulated at 77 87 K using the grand canonical Monte Carlo method. The shapes of found to be qualitative agreement with published experimental data; however, maximum predicted values adsorption higher than values. Only an unphysical choice parameters could bring about agreement. Possible causes this discrepancy are discussed. We also report isosteric heats obtained from GCMC results diffusion coefficients molecular dynamics. 36 refs., 13 figs., 1 tab.