Radiation track structure simulation in a molecular medium

Radiation track structure simulation in a molecular medium 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Radiation track structure simulation in a molecular medium

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Publisher
Brill Academic Publishers
Copyright
Copyright © 2001 by VSP
Subject
Chemistry; Inorganic Chemistry; Physical Chemistry; Catalysis
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1163/156856701104202174
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Jul 1, 2001

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