Mixed Gas Diffusion Calculator

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

Launch Tool

You must login before you can run this tool.

Version 1.5 - published on 29 Aug 2022

doi:10.21981/ZJKH-TE59 cite this

Open source: license | download

View All Supporting Documents

Category

Tools

Published on

Abstract

This tool calculates the self diffusion constant of a gas mixture through a metal organic framework (MOF). The gas mixture comprises of argon 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.

Powered by

RASPA

Sponsored by

National Science Foundation (NSF)

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/ZJKH-TE59).

    BibTex | EndNote

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