Support for the UK Car-Parrinello Consortium

Lead Research Organisation: Queen's University Belfast
Department Name: Sch of Mathematics and Physics

Abstract

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.The research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science.

Publications

10 25 50
 
Description The main goal of this grant was to provide computer time in the HECToR national facility, through the UKCP consortium. The nature of the research carried out was quite varied, but essentially focused on the study of irradiation processes in a variety of systems.

The main focus was on damage of biological matter. The study was started in 2009 with PhD student M. Smyth, and two papers in top journals were published (2011, 2012), which were the basis for the subsequent activity, still running. A third paper associated to this award was published in 2014 together with a collaborator from Nanjing (China).

This study showed that electrons generated by ionization of the biological medium are very rapidly captured by DNA components, and then lead to bond breaking due to the weakening effect of the captured electron. Amino acids present in the environment were shown to have a protective role. The bonds broken are related to DNA strand breaks, which are connected to the ability of cell to replicate. If sufficient DNA breaks are accumulated, then the cell arrest cycle is triggered.

A second application was the study of the irradiation of amorphous solid water by Carbon (neutral and ionic) projectiles, in a first attempt to understand the dynamics of the formation of organic molecules in the cosmic environment, e.g. due to solar wind and other sources. We have discovered a range of mechanisms that start from the formation of HCOH, the isomerization to formaldehyde, and the successive route to the synthesis of methanol.
Exploitation Route Understanding the microscopic mechanisms of DNA radiation damage is particularly relevant within the context of radiotherapies, and also in the assessment of dangers posed by radiation to living creatures. For example, harnessing the full potential of various types of radiation with minimal collateral damage requires a molecular-level understanding, which depends on the particular source of radiation.

Also, the same methodology was used within a different context, which is the degradation of solvents used to store radioactive material. The main message is that it can be used to study any situation in which excess electrons are generated by irradiation. At present we are studying the irradiation of nuclear legacy materials and cement within the nuclear decommissioning activity, as well as radiation detectors and dosimeters.
Sectors Chemicals

Energy

Environment

Healthcare

URL http://titus.phy.qub.ac.uk/research/radiation/
 
Description The DNA Radiation Damage project has received a significant attention from the academic community, and also some from cancer researchers closer to the clinical stage. The first impact of this research materialised in 2016 with the creation of the Centre for Advanced and Interdisciplinary Radiation Research (CAIRR) at Queen's University Belfast. CAIRR's remit is to investigate novel radiotherapies and bring them up to the clinical stage.
First Year Of Impact 2016
Sector Healthcare
Impact Types Societal

 
Description DNA Protection 
Organisation Nanjing University of Information Science and Technology (NUIST)
Country China 
Sector Academic/University 
PI Contribution Training, supervision and discussion of results
Collaborator Contribution Ab initio MD simulations of DNA damage in a realistic environment, including water and amino acids.
Impact Phys. Chem. Chem. Phys., 2014, 16, 24350-24358 J. Phys. Chem. Lett., 2015, 6, 3091-3097 J. Phys.: Condens. Matter 2017, 29, 383001 J. Phys. Chem. B, 2019, 123, 1537
Start Year 2011