Electron transport in biomolecular gaseous and liquid systems: theory, experiment and self-consistent cross-sections

White, R.D.;Cocks, D.;Boyle, G.;Casey, M.;Garland, N.;Konovalov, D.;Philippa, B.;Stokes, P.;de Urquijo, J.;González-Magaña, O.;McEachran, R.P.;Buckman, S.J.;Brunger, M.J.;Garcia, G.;Dujko, S.;Petrovic, Z.Lj.

Madalyn Casey Dmitry Konovalov Bronson Philippa

Abstract

Accurate modelling of electron transport in plasmas, plasma-liquid and plasma-tissue interactions requires (i) the existence of accurate and complete sets of cross-sections, and (ii) an accurate treatment of electron transport in these gaseous and soft-condensed phases. In this study we present progress towards the provision of self-consistent electron-biomolecule cross-section sets representative of tissue, including water and THF, by comparison of calculated transport coefficients with those measured using a pulsed-Townsend swarm experiment. Water–argon mixtures are used to assess the self-consistency of the electron-water vapour cross-section set proposed in de Urquijo et al (2014 J. Chem. Phys. 141 014308). Modelling of electron transport in liquids and soft-condensed matter is considered through appropriate generalisations of Boltzmann’s equation to account for spatial-temporal correlations and screening of the electron potential. The ab initio formalism is applied to electron transport in atomic liquids and compared with available experimental swarm data for these noble liquids. Issues on the applicability of the ab initio formalism for krypton are discussed and addressed through consideration of the background energy of the electron in liquid krypton. The presence of self-trapping (into bubble/cluster states/solvation) in some liquids requires a reformulation of the governing Boltzmann equation to account for the combined localised–delocalised nature of the resulting electron transport. A generalised Boltzmann equation is presented which is highlighted to produce dispersive transport observed in some liquid systems.

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Plasma Sources Science and Technology

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1361-6595

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IOP Publishing

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DOI

10.1088/1361-6595/aabdd7