Objective Radiation damage on molecular scale commonly occurs due to exposure to UV light or ionizing radiation as applied e.g. for food preservation, waste water treatment, medical treatments, or originating from the sun. Initially, radiation creates highly reactive electronic defects such as electron holes and excess electrons.These defects can attack organic molecules directly or are converted to intermediate free radicals that react rapidly with most molecules and are responsible for e.g. DNA damage. Free radical scavengers provide protection by capturing these highly reactive species. We propose to study the chemistry of electronic defects in aqueous solution such as formed by irradiation using parameter free, atomistic and electronic modelling based on density functional theory.The insight gained from this modelling should complement the vast body of experimental research. A computational approach may in particular help rationalizing the transient electronic states playing a role during the early steps of radiation damage, which are less accessible to experiment. We will study the formation of solvated electrons, hydroxyl radicals and other small radicals in water, and investigate the process in presence of free radical scavengers.The ultimate aim is the simulation of radiation damage to DNA in aqueous solution. Given the extended nature of the electronic defects and high transient mobilities following photoionization or radiolysis, the simulated systems will have to be large, requiring highly accurate and fast electronic structure calculations for up to several thousand atoms.Moreover, the strong coupling to molecular motion in finite temperature liquid solutions leading to relaxation and solvation can only be treated by molecular dynamics techniques, and requires simulation over periods of time in the order of picoseconds. In order to achieve this, we will validate and expand the capabilities of the density functional program CP2K/QUICKSTEP. Fields of science engineering and technologyenvironmental engineeringwater treatment processeswastewater treatment processesnatural sciencesbiological sciencesgeneticsDNAnatural sciencesphysical sciencesnuclear physicsnatural scienceschemical sciencesnuclear chemistryradiation chemistry Keywords DFT DNA Free radicals Free radicals scavengers ab initio molecular dynamics linear scaling techniques Programme(s) FP6-MOBILITY - Human resources and Mobility in the specific programme for research, technological development and demonstration "Structuring the European Research Area" under the Sixth Framework Programme 2002-2006 Topic(s) MOBILITY-2.1 - Marie Curie Intra-European Fellowships (EIF) Call for proposal FP6-2002-MOBILITY-5 See other projects for this call Funding Scheme EIF - Marie Curie actions-Intra-European Fellowships Coordinator THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE Address The old schools, trinity lane Cambridge United Kingdom See on map Links Website Opens in new window EU contribution € 0,00
