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Capillary condensation in mesoporous silica with surface roughness

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Abstract

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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Acknowledgments

The authors are grateful to Prof. A. Matsumoto of Toyohashi University of Technology, Prof. T. Okubo, Prof. A. Shimojima, and Dr. M. Kubo of The University of Tokyo, for donating the MCM-41 samples. H. T. thanks Dr N. Muroyama for fruitful discussions. This work was financially supported by a Grant-in-Aid for Scientific Research (B) 24360318 from MEXT.

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  1. Department of Chemical Engineering, Kyoto University, Katsura, Nishikyo, Kyoto, 615-8510, Japan

    Hideki Tanaka, Tatsumasa Hiratsuka, Natsumi Nishiyama, Kengo Mori & Minoru T. Miyahara

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  1. Hideki Tanaka
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  2. Tatsumasa Hiratsuka
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  3. Natsumi Nishiyama
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  4. Kengo Mori
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  5. Minoru T. Miyahara
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Correspondence to Minoru T. Miyahara.

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Tanaka, H., Hiratsuka, T., Nishiyama, N. et al. Capillary condensation in mesoporous silica with surface roughness. Adsorption 19, 631–641 (2013). https://doi.org/10.1007/s10450-013-9486-7

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