Modeling molecular diffusion in channel networks via displacements between the channel segments
Literature Information
Sergey Vasenkov, Jörg Kärger
Molecular diffusion in channel networks (zeolite silicalite-1) is studied by molecular trajectories as a sequence of displacements between the individual channel segments. Alternatively to the method introduced by Kärger (J. Kärger, J. Phys. Chem., 1991, 95, 5558) for predicting correlated diffusion anisotropy in channel networks, in this concept the diffusants are assumed “to lose their memory” on moving through a channel segment rather than a channel intersection. The pros and cons of this novel approach are illustrated by analysing own simulations with 1-butene as a diffusant.
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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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