Henry Coefficient Simulator

Calculate Henry's constant of several sites on a nanoporous material

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Version 1.2 - published on 17 Mar 2022

doi:10.21981/K39W-6D52 cite this

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Abstract

This tool simultaneously calculates Henry’s coefficients of several n-alkanes for a nanoporous material. It is calculated using a pre-calculated ideal gas Rosenbluth weight and Temperature. The temperature used for the simulation is 573 K and the nanoporous materials used for this tool include IRMOF-1, IRMOF-10, IRMOF-16 and MFI_SI.

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National Science Foundation (NSF)

Cite this work

Researchers should cite this work as follows:

  • Julian C Umeh, Thomas A Manz (2022), "Henry Coefficient Simulator," https://nanohub.org/resources/henrycoeff. (DOI: 10.21981/K39W-6D52).

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Tags

  1. Adsorption
  2. chemistry
  3. computational chemistry
  4. computational materials science
  5. gas adsorption
  6. Henry's coefficient
  7. materials science
  8. NCN Group - Materials Science
  9. RASPA
  10. simulation-based learning