Robertson, Christopher, Ismail, Idil and Habershon, Scott (2020) Data for Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms. [Dataset]

	Archive (ZIP) (Zip archive) Figure7_Data.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (2803Kb)
	Plain Text (Readme file) README.txt - Published Version Available under License Creative Commons Attribution 4.0. Download (556b)

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Abstract

Numerous different algorithms have been developed over the last few years which are capable of generating large, dense chemical reaction networks describing the inherent chemical reactivity of a collection of discrete molecules. For all elementary reactions in a given reaction network, reaction rate calculations, followed by direct micro-kinetic modelling, enables one to predict macroscopic outcomes (e. g. rate laws, product selectivity) based on atomistic input data. However, for chemical reaction networks containing thousands of reactant molecules, such simulations can be extremely time-consuming; in addition, the complex coupled time-dependence of molecular concentrations can present challenges when seeking essential mechanistic features. In this Article, we instead present an algorithm which seeks to predict the “most likely” reaction mechanism, or competing mechanisms, connecting any two user-selected reactant and product species, given a previously-generated reaction network as input. The approach is successfully tested for reaction networks (containing tens of thousands of possible reactions) describing the carbon monoxide oxidation on platinum nanoparticles.

Item Type:	Dataset
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Type of Data:	Experimental data
Library of Congress Subject Headings (LCSH):	Chemical reactions, Reaction mechanisms (Chemistry), Carbon monoxide -- Oxidation, Nanoparticles, Platinum -- Oxidation
Publisher:	University of Warwick, Department of Chemistry
Official Date:	3 March 2020
Dates:	Date Event 3 March 2020 Published 8 November 2019 Accepted
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	.xyz .prof .tex .pdf .py .rtf .aux .gv .prof .ps .xyz .log
Access rights to Published version:	Open Access (Creative Commons)
Copyright Holders:	University of Warwick
Description:	This directory contains the data and processing files necessary to produce the plots in Figure 7 in the related paper. In each directory, the xyz file contains the structures along the minimum energy paths, and the .prof files contains the energies of the points along the minimum energy paths. The plot.tex files are LaTeX files used to generate the final pdf figures.
Date of first compliant deposit:	3 March 2020
Date of first compliant Open Access:	3 March 2020
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID EP/R020477/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Related item in WRAP Other
Contributors:	Contribution Name Contributor ID Depositor Habershon, Scott 51731

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