Abstract
Experimental measurements of adsorption yield the surface excess. The Gibbs surface excess is the actual or absolute amount of gas contained in the pores less the amount of gas that would be present in the pores in the absence of gas-solid intermolecular forces. Molecular simulation of adsorption yields the absolute amount adsorbed. Comparison of simulated adsorption isotherms and heats of adsorption with experiment requires a conversion from absolute to excess variables. Molecular simulations of adsorption of methane in slit pores at room temperature show large differences between absolute and excess adsorption. The difference between absolute and excess adsorption may be ignored when the pore volume of the adsorbent is negligible compared to the adsorption second virial coefficient (V≪B 1s ).
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Myers, A.L., Calles, J.A. & Calleja, G. Comparison of molecular simulation of adsorption with experiment. Adsorption 3, 107–115 (1997). https://doi.org/10.1007/BF01650234
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DOI: https://doi.org/10.1007/BF01650234