Mixed Gas Diffusion Calculator

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

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Archive Version 1.1
Published on 22 Nov 2019
Latest version: 1.5. All versions

doi:10.21981/RTD3-6M33 cite this

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Abstract

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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RASPA

Sponsored by

National Science Foundation (NSF)

Publications

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.

Cite this work

Researchers should cite this work as follows:

  • Julian C Umeh, Thomas A Manz (2022), "Mixed Gas Diffusion Calculator," https://nanohub.org/resources/mixedgasdiff. (DOI: 10.21981/RTD3-6M33).

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Tags

  1. chemistry
  2. computational chemistry
  3. computational materials science
  4. diffusion
  5. metal organic frameworks (MOFs)
  6. mixed gas diffusion
  7. MOF
  8. Monte Carlo
  9. RASPA