期刊
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
卷 19, 期 2-4, 页码 631-641出版社
SPRINGER
DOI: 10.1007/s10450-013-9486-7
关键词
MCM-41; Electron density profile; Surface roughness; Capillary condensation; Molecular simulation
资金
- MEXT [24360318]
We construct an atomistic silica pore model mimicking templated mesoporous silica MCM-41, which has molecular-level surface roughness, with the aid of the electron density profile (EDP) of MCM-41 obtained from X-ray diffraction data. Then, we present the GCMC simulations of argon adsorption on our atomistic silica pore models for two different MCM-41 samples at 75, 80, and 87 K, and the results are compared with the experimental adsorption data. We demonstrate that accurate molecular modeling of the pore structure of MCM-41 by using the experimental EDP allows the prediction of experimental capillary evaporation pressures at all investigated temperatures. The experimental desorption branches of the two MCM-41 samples are in good agreement with equilibrium vapor-liquid transition pressures from the simulations, which suggests that the experimental desorption branch for the open-ended cylindrical pores is in thermodynamic equilibrium.
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