A New Approach for Simulating Inhomogeneous Chemical Kinetics

Georgia Bradshaw, Mel O'Leary, Arthur S. F. Purser, Balder Villagomez-Bernabe, Cyrus Wyett, Frederick Currell, Marcus Webb

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Article number14010
JournalScientific Reports
Volume13
Issue number1
Early online date28 Aug 2023
DOIs
Publication statusPublished - 1 Dec 2023

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