Position-Dependent Diffusion Constant of Molecules in Heterogeneous Systems as Evaluated by the Local Mean Squared Displacement-Reference-Cited by-同舟云学术

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Position-Dependent Diffusion Constant of Molecules in Heterogeneous Systems as Evaluated by the Local Mean Squared Displacement

Published:2020-11-30 Issue:12 Volume:16 Page:7239-7254
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nagai Tetsuro¹²^ORCID,Tsurumaki Shuhei²,Urano Ryo²,Fujimoto Kazushi²^ORCID,Shinoda Wataru²^ORCID,Okazaki Susumu¹²^ORCID

Affiliation:

1. Department of Advanced Materials Science, Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Chiba 277-8561, Japan

2. Department of Materials Chemistry, Graduate School of Engineering, Nagoya University, Nagoya, Aichi 464-8603, Japan

Funder

New Energy and Industrial Technology Development Organization

Ministry of Education, Culture, Sports, Science and Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00448

Reference118 articles.

1. Basis of Permeability/Selectivity Tradeoff Relations in Polymeric Gas Separation Membranes

2. Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations

3. Amide A band is a fingerprint for water dynamics in reverse osmosis polyamide membranes

4. Molecular dynamics studies on the structures of polymer electrolyte membranes and diffusion mechanism of protons and small molecules

5. Structure and permeability of ionomers studied by atomistic molecular simulation combined with the theory of solutions in the energy representation

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3. A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation;The Journal of Chemical Physics;2024-07-10

4. Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook;Journal of Chemical Theory and Computation;2024-05-30

5. A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions;The Journal of Chemical Physics;2024-05-02

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