Molecular Simulations of Argon, Nitrogen, and Hydrogen Adsorption in Microporous Complexes
作者:
Satoshi Takamizawa,
Wasuke Mori,
Yasunori Yokomichi,
Yasutaka Kitagawa,
Tadashi Maruta,
Takashi Kawakami,
Yasunori Yoshioka,
Kizashi Yamaguchi,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 2000)
卷期:
Volume 342,
issue 1
页码: 285-290
ISSN:1058-725X
年代: 2000
DOI:10.1080/10587250008038279
出版商: Taylor & Francis Group
关键词: molecular simulation;Monte Carlo calculation;gas adsorption;microporous transition-metal complex;nitrogen;hydrogen
数据来源: Taylor
摘要:
The gas-adsorption behavior in microporous transition-metal complexes was investigated by the use of Monte Carlo simulations. We prepared the models of Cu3TMA2and Zn(BDC), which were crystallographically determined. The pressure dependence of the amount of adsorbed gases (argon, nitrogen, and hydrogen) was simulated at the boiling temperature of the gases. In the gas adsorption in Cu3TMA2, the effect of the charge distribution on the framework is negligible. However, the coordinating water narrows the cavity and stabilizes the adsorbed argon molecules. The amounts of adsorbed gases and the isosteric heats were calculated for Cu3TMA2and Zn(BDC) and the pictures of probability distribution of gases in the cavity were obtained. The probability distributions indicated that the adsorbed gases tend to be distributed as a zig-zag column in the capillary of Zn(BDC) and as a shape like a four-leaf clover avoiding the four benzene rings in the narrow cavity of Cu3TMA2.
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