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Traversing dense networks of elementary chemical reactions to predict minimum‐energy reaction mechanisms
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Robertson, Christopher, Ismail, Idil and Habershon, Scott (2019) Traversing dense networks of elementary chemical reactions to predict minimum‐energy reaction mechanisms. ChemSystemsChem, 2 (4). e1900047. doi:10.1002/syst.201900047 ISSN 2570-4206.
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Official URL: https://doi.org/10.1002/syst.201900047
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: | Journal Article | ||||||
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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 |
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SWORD Depositor: | Library Publications Router | ||||||
Library of Congress Subject Headings (LCSH): | Chemical reactions, Reaction mechanisms (Chemistry), Carbon monoxide -- Oxidation, Nanoparticles, Platinum -- Oxidation | ||||||
Journal or Publication Title: | ChemSystemsChem | ||||||
Publisher: | Wiley | ||||||
ISSN: | 2570-4206 | ||||||
Official Date: | 17 December 2019 | ||||||
Dates: |
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Volume: | 2 | ||||||
Number: | 4 | ||||||
Article Number: | e1900047 | ||||||
DOI: | 10.1002/syst.201900047 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Description: | This article also appears in: Computational Chemistry for Systems Chemistry |
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RIOXX Funder/Project Grant: |
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