Gas Adsorption Calculator

By Julian C Umeh1; Thomas A Manz1

1. New Mexico State University

Simulates gas adsorption onto metal organic frameworks

Launch Tool

You must login before you can run this tool.

Version 1.3 - published on 05 Aug 2022

doi:10.21981/X1QP-D467 cite this

Open source: license | download

View All Supporting Documents

    Sample Input File

Category

Tools

Published on

Abstract

This tool simulates the adsorption of gases onto a metal organic framework (MOF). The gas molecules used for this simulation includes; hydrogen,  nitrogen, oxygen, carbondioxide, methane and helium. The MOFs used for the simulation are IRMOF-1, and IRMOF-16.

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), "Gas Adsorption Calculator," https://nanohub.org/resources/gas. (DOI: 10.21981/X1QP-D467).

    BibTex | EndNote

Tags

  1. Adsorption
  2. computational materials science
  3. force fields
  4. gas adsorption
  5. metal organic frame works
  6. metal organic frameworks (MOFs)
  7. MOF
  8. Monte Carlo
  9. NCN Group - Materials Science
  10. RASPA