Gas Diffusion Coefficient in Metal Organic Frameworks

By Julian Chinonso Umeh1; Thomas A Manz1

1. New Mexico State University

Calculates gas self diffusion coefficient in metal organic frameworks

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Version 1.7 - published on 25 Oct 2022

doi:10.21981/MQFJ-7A03 cite this

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Abstract

This tool calculates the self diffusion constant of gases through a metal organic framework (MOF). The gases are; argon, hydrogen, nitrogen, methane and carbondioxide. The MOF's are IRMOF-1, and IRMOF-16.

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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 Chinonso Umeh, Thomas A Manz (2022), "Gas Diffusion Coefficient in Metal Organic Frameworks," https://nanohub.org/resources/diffusion. (DOI: 10.21981/MQFJ-7A03).

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Tags

  1. computational materials science
  2. force fields
  3. gas diffusion
  4. materials science
  5. metal organic frameworks (MOFs)
  6. molecular dynamics (MD)
  7. NCN Group - Materials Science
  8. RASPA