Henry Coefficient Simulator

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

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Version 1.1 - published on 22 Nov 2019

doi:10.21981/NK1F-K047 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)

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 (2019), "Henry Coefficient Simulator," https://nanohub.org/resources/henrycoeff. (DOI: 10.21981/NK1F-K047).

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