KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings

Panagiotis D Kolokathis; Oleg M Braun

doi:10.1002/jcc.25857

KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings

J Comput Chem. 2019 Sep 5;40(23):2053-2066. doi: 10.1002/jcc.25857. Epub 2019 May 23.

Authors

Panagiotis D Kolokathis¹, Oleg M Braun²

Affiliations

¹ School of Chemical Engineering, National Technical University of Athens, Zografou Campus, GR-15780, Athens, Greece.
² Institute of Physics, National Academy of Sciences of Ukraine, 03028, Kiev, Ukraine.

PMID: 31120584
DOI: 10.1002/jcc.25857

Abstract

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.

Keywords: aromatics; different loadings; diffusion; kinetic Monte Carlo; nanoporous materials; rate constant; silicalite; tightfitting; transition state theory.