A new approach for simulating inhomogeneous chemical kinetics.

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 [Formula: see text]- and [Formula: see text]-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 chan

SUBMITTER: Bradshaw G 

PROVIDER: S-EPMC10462703 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature