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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.
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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