ME-MKM codes and associated files

Name: ME-MKM codes and associated files
License: http://creativecommons.org/licenses/by/4.0/
Keywords: Microkinetic model, master equation, periodic tiling, catalysis, adsorption,

Peters, Baron

doi:10.13012/B2IDB-4392630_V1

Illinois Data Bank - Dataset

ME-MKM codes and associated files

Cite this dataset:

Peters, Baron (2025): ME-MKM codes and associated files. University of Illinois Urbana-Champaign. https://doi.org/10.13012/B2IDB-4392630_V1

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Dataset Description	These codes implement the master equation microkinetic modeling (ME-MKM) calculations of Adams et al. (J. Phys. Chem. C 2025, 129, 15, 7285–7294), as well as the automatic derivatives for activation energies and reaction orders in their follow-up work (in review).
Subject	Physical Sciences
Keywords	Microkinetic model; master equation; periodic tiling; catalysis; adsorption;
License	CC BY
Funder	U.S. National Science Foundation (NSF)-Grant:NSF CBET EAGER Award 24-28198
Corresponding Creator	Baron Peters
Downloaded	38 times

Versions

Version	DOI	Comment	Publication Date
1	10.13012/B2IDB-4392630_V1		2025-08-17

Files


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Paper_Codes.zip 95.4 KB File

Change Log

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Dataset	update: {"version_comment"=>[nil, ""], "subject"=>[nil, "Physical Sciences"], "external_files_link"=>[nil, ""], "external_files_note"=>[nil, ""]}	2025-09-08T18:37:47Z
RelatedMaterial	destroy: {"material_type"=>"Article", "availability"=>nil, "link"=>"doi.org/10.1021/acs.jpcc.5c01655", "uri"=>nil, "uri_type"=>nil, "citation"=>"K. Adams, J. Ge, B. Peters, J. Phys. Chem. C 2025, 129, 15, 7285–7294", "dataset_id"=>3037, "selected_type"=>"Article", "datacite_list"=>nil, "note"=>nil, "feature"=>nil}	2025-08-27T19:48:10Z