Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility

被引：87

作者：

Garcia-Sanchez, A. ^{[1
,2
]}

Dubbeldam, D. ^{[2
]}

Calero, S. ^{[1
]}

机构：

[1] Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

[2] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 35期

关键词：

MOLECULAR-DYNAMICS SIMULATION; TRANSITION-STATE THEORY; CUBIC SYMMETRY ZEOLITE; AB-INITIO CALCULATIONS; FORCE-FIELD; NANOPOROUS MATERIALS; EXCHANGEABLE CATIONS; AROMATIC-MOLECULES; SILICA SODALITE; N-ALKANES;

D O I：

10.1021/jp1059215

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The influence of framework flexibility on the adsorption and diffusion of methane in LTA zeolites was investigated by Monte Carlo and molecular dynamics simulations. In particular, we analyzed the framework flexibility of the pure silica structure (ITQ-29), the sodium form (LTA-4A), and the sodium/calcium form (LTA-5A). Simulations were performed at 500 K and over the full loading range. We found that the framework flexibility affects adsorption and diffusion of methane differently. The effect of flexibility on adsorption is small. However, the influence on diffusion seems to be much larger and strongly dependent on three factors: the density and type of the nonframework cations located in the LTA zeolite, the loading of methane in the structure, and, most importantly, the force field parameters used to model the framework.

引用

页码：15068 / 15074

页数：7

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