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A stepwise approximation for modeling of the wall-fluid potential of a mesoscopic pore
Xianren Zhang1, Dapeng Cao, Wenchuan Wang
1Division of Molecular and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
Abstract:
A common computational method for the characterization of porous materials is to calculate the adsorption isotherm of fluids in the materials from the pre-assumed wall-fluid potential. If the wall-fluid potential is unknown, the common computational method becomes invalid. In a realistic experiment, however, it is common to know the experimental adsorption isotherm of nitrogen and not to know the wall-fluid potential. Here we propose a stepwise approximation for modeling wall-fluid potential under conditions where only the adsorption isotherm of nitrogen is measured experimentally. Based on the modeled wall-fluid potential, we can characterize the porous materials and predict the adsorption of other adsorbates on the materials. It is expected that the approach would provide a powerful means for the characterization of novel materials under conditions where only the experimental adsorption isotherm is available.
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