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Radiation track structure simulation in a molecular medium

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In conventional simulations of electron track structures the medium is assumed to be continuous, so events (and therefore chemical species) can be generated unphysically close together. The problem is particularly severe for low-energy electrons, which are responsible for most of the observed chemistry. Two modified simulation methods are proposed. The first modifies the local density of the medium using the radial distribution function. The second simulates the track using configurations generated by molecular dynamics. When gas-phase cross-sections are used the methods have large, but opposite effects on electron range and inter-event distances. With condensed phase cross-sections the effects are much smaller.

Affiliations: 1: Department of Chemistry, King's College London, Strand, London WC; 2: Radiation Laboratory, University of Notre Dame, Notre Dame, IN45556, USA


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