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Scavenging and recombination kinetics in radiation chemistry

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Abstract

This work describes stochastic models developed to study the competition between radical scavenging and recombination for simple model systems typical of radiation chemistry, where the reactive particles are tightly clustered and reactions are assumed fully diffusion limited. Three models are developed: a Monte Carlo random flights model with a periodic boundary condition for scavengers, Monte Carlo simulations in which the scavenging rate is calculated from the Smoluchowski theory for diffusion-limited reactions and a modification of the independent reaction times method where the scavengers close to the spur are explicitly included and the scavengers further away are treated as a continuum. The results indicate that the Smoluchowski theory makes a systematic overestimate of the scavenging rate when such competition is present. A correction for the Smoluchowski rate constant is suggested, an analytical justification is presented and it is tested against the simulations, and shown to be a substantial improvement.

Graphical abstract: Scavenging and recombination kinetics in radiation chemistry

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Publication details

The article was received on 21 Jun 2017, accepted on 11 Jul 2017 and first published on 11 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP04184E
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Scavenging and recombination kinetics in radiation chemistry

    E. H. Al-Samra and N. J. B. Green, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP04184E

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