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It is well known that irradiating materials with photons, heavy particles such as atoms, ions or
neutrons, or light particles like electrons, produces structural and functional modifications at
the atomic scale. Some areas of general interest are
- Biological matter, where irradiation has been shown to lead to
DNA strand breaks and eventually cellular death
- Nuclear materials like steels for containment vessels and
glasses and ceramics for nuclear waste disposal
- Semiconductor devices irradiated by cosmic rays in space
- Ices on the surface of interstellar dust grains which, when
irradiated, give rise to organic molecules thus supporting one
of the current theories about the origin of life
- Technological materials such as polymers that are irradiated
in a controlled way to modify their properties
The goal of this research
line is to use existing computational tools such as density functional
molecular dynamics codes, and to develop the necessary theory and
algorithmc tools to study irradiation effects in a variety of
materials as itemized above. At present we are carrying out research
in two areas:
- Biological systems
We aim at understanding which processes are involved in the
rupture of DNA strands, from the generation of electrons and
radicals by ionisation, their transport towards DNA, and their
interaction with DNA that leads to single or double strand
breaks. To this end we have established collaborations with other
theory groups (Paris, Toulouse, Cambridge) and experimentalists
mainly at QUB (CPP in Physics, Biological Sciences and CCRCB).
A second goal is of applicative nature, and it consists of
integrating this information into radio therapeutical models,
especially ion based therapies. Here we are developing a
collaboration with one of the main therapeutic centres, based in
Frankfurt, and we are involved in a European network proposal
that is currently under evaluation. We are also discussing joint
projects with experimental colleagues in CPP to study alternative
radiotherapies based on irradiation of Au nanoparticles and on
short ion pulses.
Excess Electron Localisation in Thymine and Water
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Delocalised Excess Electron Orbital in Thymine and Water
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- Nuclear materials
The goal is to describe electronic and nuclear stopping processes
in order to simulate radiation cascades in steels, glasses and
ceramics. Collaboration has been established with Cambridge, ICL,
San Sebastian and Livermore.
Irradiation of water with Carbon ions, at various ion
velocities
Staff involved
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