Kinetic Monte Carlo simulations of transport diffusivities of binary mixtures in zeolites
文献信息
D. Paschek, R. Krishna
We develop the Maxwell–Stefan formulation for diffusion of binary mixtures in zeolites, and show that the mixture transport behaviour can be predicted on the basis of information on the pure component jump diffusivities at zero loading. The interaction between the diffusing, sorbed, species is taken into account by the introduction of an interchange coefficient Đij, which is estimated using a logarithmic interpolation formula. To verify the developed Maxwell–Stefan formulation, we have carried out kinetic Monte Carlo (KMC) simulations to calculate the transport diffusivities for binary mixtures in silicalite and also on a square lattice. The KMC simulations confirm that the binary mixture diffusion can be predicted with very good accuracy. The interchange coefficient Đij encapsulates the correlations in the molecular jumps.
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Physical Chemistry Chemical Physics

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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