Title: Modelling the irradiation of biological systems

Location: Atomistic Simulation Centre, Queen's University Belfast

Supervisors: Dr Myrta Gruening, Dr Lorenzo Stella, Prof. Jorge Kohanoff

Deadline for applications: 29 February 2016

Project description:

The understanding of ion-based radiotherapies as well as that of involuntary irradiation of biological systems, e.g. in space travel or in radioactive environments on Earth, is an important matter both in terms of prevention and of cure of radiation-indiced diseases. It all starts with the process whereby secondary electrons produced by irradiation are dissolved in water and interact with biologically relevant molecules such as DNA. This is one of the longest standing problems in physical chemistry despite its central role in many areas, including cancer therapy. Even thought it is conceptually simple, no complete description exists, partly because of the ultra-fast nature of the process. This computational project will develop a multi-scale model of the solvation process, benefitting from close collaboration and data exchange with experimentalists using Taranis, a state-of-the-art high-power laser facility at QUB, and Diamond, the world’s brightest mid-energy synchrotron facility in Harwell, Oxfordshire.

The goal of this project is to integrate the various sizes and time scales involved in the process of ion irradiation into a multi-scale framework that begins with the highly accurate NEGF approach [1], through (TD)DFT [2] and classical force fields, and ends up with phenomenological models that are informed by the atomistic simulations [3]. A particularly attractive challenge here is to develop methodologies to connect the various approaches. The successful student will be guided by a team of supervisors from the ASC that have complementary expertise in the various areas above.

This project will take place within the Centre for Applied and Interdisciplinary Radiation Research (CAIRR), a new research Centre established at QUB with the aim of covering radiation processes both theoretically and experimentally from the most fundamental of processes all the way through to a full-patient description of radiotherapy.

References:

[1] C. Attaccalite, M. Gruening, A. Marini, Phys. Rev. B 84, 245110 (2011)

[2] A. A. Correa, J. Kohanoff, E. Artacho, D. Sanchez-Portal and A. Caro, Phys. Rev. Lett. 108, 213201 (2012)

[3] B. Dromey et al. Nature Communications 7, 10642 (2016)

Further details: see contact Dr Myrta Gruening ([email protected]), Prof. Jorge Kohanoff ([email protected]), and Dr Lorenzo Stella ([email protected])

Funding: The studentship covers fees and maintenance stipend for three years. Extension for a further half year will be considered on a competitive basis. Please, contact the supervisors for more details.

Eligibility: UK residents. Please contact the supervisors for more details.

Entry requirements: 2.1 Honours (or equivalent) in cognate physical sciences or engineering discipline.

Instructions for applications: http://titus.phy.qub.ac.uk/opportunities.php