Adsorption Energy Calculator

Calculate the total energy of adsorbates as they move around a metal organic framework

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Version 1.2 - published on 15 Mar 2022

doi:10.21981/X0D2-VT17 cite this

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Abstract

This tool calculates the total energy of adsorbates as they move around a metal organic framework (MOF). The MOFs used for this simulation includes; IRMOF-1, IRMOF-10 and IRMOF-12. The tools allows users the option to select a MOF, a molecule and input temperature and it output an energy histogram as well as the adsorption energy.

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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), "Adsorption Energy Calculator," https://nanohub.org/resources/energycurve. (DOI: 10.21981/X0D2-VT17).

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