Eur. Phys. J. D (2016) 70: 46
https://doi.org/10.1140/epjd/e2016-60641-8

Regular Article

Investigating the role of vibrational excitation in simulating charged-particle tracks in liquid pyrimidine^*

¹ School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia
² Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur, Malaysia
³ Research School of Physics and Engineering, Australian National University, Canberra, ACT 0200, Australia
⁴ Centro de Investigaciones Energéticas Medioambientales y Technológicas, Avenida Complutense 22, 28040 Madrid, Spain
⁵ Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Avenida Complutense, 28040 Madrid, Spain
⁶ Instituto de Física Fundamental, Consejo Superior de Investigaciones, Serrano 113-bis, 28006 Madrid, Spain

^a e-mail: Michael.Brunger@flinders.edu.au

Received: 12 November 2015
Received in final form: 11 January 2016
Published online: 3 March 2016

Abstract

We report on our results of a study into the sensitivity of charged-particle (electron) track simulations in liquid pyrimidine, to the vibrational cross sections and vibrational energy loss distribution function employed in those simulations. We achieve this by repeating the earlier investigation of Fuss et al. [J. Appl. Phys. 117, 214701 (2015)], but now incorporating more accurate data for the vibrational integral cross sections and the energy loss distribution function that have recently become available. We find that while changes in absorbed dose or particle range are quite minor, due to the energy transferred via vibrational excitations being low in comparison to that for other processes such as ionisation, at the very end of the tracks, where non-ionizing interactions dominate, the significantly large numbers of vibrational excitation processes increases the electrons’ ability to induce other effects (e.g. sample heating, bond breaking and radical formation) that might cause damage.