Self-diffusivities in multicomponent mixtures in zeolites

文献信息

发布日期 2002-04-15
DOI 10.1039/B200612J
影响因子 3.676
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摘要

Using the Maxwell–Stefan formulation for diffusion in zeolites as a basis, we develop a general analytic expression for the self-diffusivity of a component in a multicomponent mixture. Correlation effects are accounted for by the introduction of particle–particle “exchange” coefficients. Various formulae for estimation of these exchange coefficients have been postulated. The developed procedure for estimation of the self-diffusivity is verified by comparison with kinetic Monte Carlo simulations for binary and ternary mixtures in MFI zeolite and in a square lattice. Additional verification of the analytic model is obtained using published molecular dynamics simulations and experimental data.

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DOI: 10.1039/C3GC90034G

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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