A stepwise approximation for modeling of the wall-fluid potential of a mesoscopic pore.
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.
Zhang
Xianren
X
Division of Molecular and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
Cao
Dapeng
D
Wang
Wenchuan
W