Mixed Gas Diffusion Calculator

Simulates the diffusion of a gas mixture onto a metal organic framework

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Version 1.1 - published on 22 Nov 2019

doi:10.21981/RTD3-6M33 cite this

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This tool calculates the self diffusion constant of a gas mixture through a metal organic framework (MOF). The gas mixture comprises of helium and methane and the MOF used for the simulation is IRMOF-1. A graph of the mean square displacement against time is used to obtain the slope which is then put into Einstein's equation to calculate the self diffusion constant.

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National Science Foundation (NSF)


Julian Umeh, Development of Simulation Tools on Nanohub as Learning Modules, Master Thesis, New Mexico State University, Las Cruces, New Mexico, December 2019. Major professor: Thomas Manz.

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Researchers should cite this work as follows:

  • Julian C Umeh, Thomas A Manz (2019), "Mixed Gas Diffusion Calculator," https://nanohub.org/resources/mixedgasdiff. (DOI: 10.21981/RTD3-6M33).

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