KoBra

This is a standalone program for a) the calculation of diffusion coefficients of sorbates inside nanoporous materials at different loadings by using transition rate constants and for b) solving the master equation for a system consisted of a large number of unit cells per each direction. It is based on the following published paper "Kolokathis, P. D., Braun, O. M.. J. Comput. Chem. 2019, 40, 2053– 2066. DOI: 10.1002/jcc.25857"

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License

GNU Free Documentation License

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Additional Project Details

Operating Systems

Windows

Intended Audience

Science/Research

Programming Language

MATLAB

Related Categories

MATLAB Simulation Software, MATLAB Chemistry Software, MATLAB Physics Software

Registered

2018-12-11

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