A numerical scheme for the early steps of nucleation-aggregation Models

Abstract : In the formation of large clusters out of small particles, the initializing step is called the nucleation, and consists in the spontaneous reaction of agents which aggregate into small and stable polymers called nucleus. After this early step, the polymers are involved into a bunch of reactions such as polymerization, fragmentation and coalescence. Since there may be several orders of magnitude between the size of a particle and the size of an aggregate, building efficient numerical schemes to capture accurately the kinetics of the reaction is a delicate step of key importance. In this article, we propose a conservative scheme, based on finite volume methods on an adaptive grid, which is able to render out the early steps of the reaction as well as the later chain reactions.
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H. T. Banks, Marie Doumic, Carola Kruse. A numerical scheme for the early steps of nucleation-aggregation Models. Journal of Mathematical Biology, Springer Verlag (Germany), 2017, 74 (1-2), pp.259-287. ⟨10.1007/s00285-016-1026-0⟩. ⟨hal-00954437⟩

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