A New Approach for Simulating Inhomogeneous Chemical Kinetics

A New Approach for Simulating Inhomogeneous Chemical Kinetics | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article A New Approach for Simulating Inhomogeneous Chemical Kinetics Georgia Bradshaw, Mel O'Leary, Arthur Purser, Balder Villagomez-Bernabe, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-2752229/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 28 Aug, 2023 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling α− and γ−radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies. Physical sciences/Chemistry Physical sciences/Mathematics and computing Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 28 Aug, 2023 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Major revision 29 Jun, 2023 Reviews received at journal 20 Jun, 2023 Reviews received at journal 23 May, 2023 Reviewers agreed at journal 17 May, 2023 Reviewers agreed at journal 16 May, 2023 Reviewers invited by journal 16 May, 2023 Editor assigned by journal 16 May, 2023 Editor invited by journal 18 Apr, 2023 Submission checks completed at journal 18 Apr, 2023 First submitted to journal 29 Mar, 2023 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-2752229","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":192995660,"identity":"3d5c52ea-388b-4387-abfc-ab796c11aa0a","order_by":0,"name":"Georgia 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