CH4和CO2在MFI、CHA和DDR沸石中的扩散

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2006-09-29 DOI:10.1016/j.cplett.2006.08.015

R. Krishna , J.M. van Baten , E. García-Pérez , S. Calero

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引用次数: 70

摘要

在MFI、CHA和DDR分子筛中进行了分子动力学模拟，以确定纯组分和50-50混合物中CH4和CO2的自扩散率。在CHA和DDR分子筛中，分子的笼间跳跃实际上是相互独立的，因此，纯组分的扩散率与混合物中的扩散率相同。与此形成鲜明对比的是，在由相交通道组成的MFI中，流动性更强的物种在混合物中明显减慢。

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Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolites

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Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolites

Molecular dynamics simulations were carried out to determine the self-diffusivities of CH₄ and CO₂ both for pure components and in 50–50 mixtures for a range of molar loadings in MFI, CHA and DDR zeolites. In CHA and DDR zeolites, that consist of cages separated by narrow windows, the inter-cage hopping of molecules occur practically independent of one another and, consequently, the diffusivities of pure components are the same as in the mixture. In sharp contrast, in MFI that consists of intersecting channels, the more mobile species is slowed down significantly in the mixture.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.