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KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings
Author(s) -
Kolokathis Panagiotis D.,
Braun Oleg M.
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25857
Subject(s) - nanoporous , diffusion , constant (computer programming) , fick's laws of diffusion , monte carlo method , reaction rate constant , constraint (computer aided design) , thermodynamics , chemistry , graphical user interface , materials science , computer science , physics , kinetics , mathematics , organic chemistry , geometry , classical mechanics , programming language , statistics
We present a new method for calculating the diffusion tensor for the systems of sorbates inside nanoporous materials at different loadings by just using transition rate constants. In addition, a user-friendly program with graphical user interface has been developed and is freely provided to be used (https://sourceforge.net/projects/kobra/). It needs from the user just to provide the values of the unit cell lengths and angles, the transition rate constants for each sorbate, and any spatial constraint between these sorbates. This program is shown to be about 30 times faster than kinetic Monte Carlo method. Application of the method to the problem of diffusion of aromatics in silicalite-1 at different loadings is presented too. © 2019 Wiley Periodicals, Inc.