Quantifying Pore Width Effects on Diffusivity via a Novel 3D Stochastic Approach with Input from Atomistic Molecular Dynamics Simulations

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Authors: Maria Apostolopoulou, Mirella S. Santos, Muhammad Hamza, Tai Bui, Ioannis G. Economou, Michail Stamatakis, Alberto Striolo

Journal title: Journal of Chemical Theory and Computation

Journal number: 15/12

Journal publisher: American Chemical Society

Published year: 2019

Published pages: 6907-6922

DOI identifier: 10.1021/acs.jctc.9b00776

ISSN: 1549-9618