Chao Xu

icon indicating a website link https://github.com/comocheng

icon company Northeastern University icon location 360 Huntington ave. Boston MA, 02115 icon location PhD. candidate in Chemical Engineering at Northeastern University

Results 2 issues of Chao Xu

Coverage-dependent thermochemistry for catalysis

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### Motivation or Problem This PR adds in coverage dependent thermodynamic models for heterogeneous catalysis modeling. An adsorbate's enthalpy and entropy should be affected by other adsorbates around it. The...

Topic: Catalysis

Update thermo

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This PR has the database used for CO methanation model generation with coverage-dependent thermodynamics. Can be used for testing the coverage-dependent thermo PR in RMG-Py https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2646