EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science

The Centre for Doctoral Training in "Molecular Modelling and Materials Science" (M3S CDT) at University College London (UCL) will deliver to its students a comprehensive and integrated training programme in computational and experimental
materials science to produce skilled researchers with experience and appreciation of industrially important applications. As structural and physico-chemical processes at the molecular level largely determine the macroscopic properties of any material, quantitative research into this nano-scale behaviour is crucially important to the design and engineering of complex functional materials.
The M3S CDT offers a highly multi-disciplinary 4-year doctoral programme, which works in partnership with a large base of industrial and external sponsors on a variety of projects. The four main research themes within the Centre are 1) Energy Materials; 2) Catalysis; 3) Healthcare Materials; and 4) 'Smart' Nano-Materials, which will be underpinned by an extensive training and research programme in (i) Software Development together with the Hartree Centre, Daresbury, and (ii) Materials Characterisation techniques, employing Central Facilities in partnership with ISIS and Diamond.
Students at the M3S CDT follow a tailor-made taught programme of specialist technical courses, professionally accredited project management courses and generic skills training, which ensures that whatever their first degree, on completion all students will have obtained thorough technical schooling, training in innovation and entrepreneurship and managerial and transferable skills, as well as a challenging doctoral research degree. Spending >50% of their time on site with external sponsors, the students gain first-hand experience of the demanding research environment of a competitive industry or (inter)national lab.
The global and national importance of an integrated computational and experimental approach to the Materials Sciences, as promoted by our Centre, has been highlighted in a number of policy documents, including the US Materials Genome Initiative and European Science Foundation's Materials Science and Engineering Expert Committee position paper on Computational Techniques, Methods and Materials Design. Materials Science research in the UK plays a key role within all of the 8 Future Technologies, identified by Science Minister David Willetts to help the UK acquire long-term sustainable economic growth.
Materials research in UCL is particularly well developed, with a thriving Centre for Materials Research, a Materials Chemistry Centre and a new Centre for Materials Discovery (2013) with a remit to build close research links with the
Catalysis Technology Hub at the Harwell Research Complex and the prestigious Francis Crick Institute for biomedical research (opening in 2015). The M3S will work closely with these centres and its academic and industrial supervisors are
already heavily involved with and/or located at the Harwell Research Complex, whereas a number of recent joint appointments with the Francis Crick Institute will boost the M3S's already strong link with biomedicine. Moreover, UCL
has perhaps the largest concentration of computational materials scientists in the UK, if not the world, who interact through the London-wide Thomas Young Centre for the Theory and Simulation of Materials. As such, UCL has a large team of well over 100 research-active academic staff available to supervise research projects, ensuring that all external partners can team up with an academic in a relevant research field to form a supervisory team to work with the Centre students.
The success of the existing M3S CDT and the obvious potential to widen its research remit and industrial partnerships into topical new materials science areas, which lie at the heart of EPSRC's strategic funding priorities and address national
skills gaps, has led to this proposal for the funding of 5 annual student cohorts in the new phase of the Centre.

The impact of the research in the M3S Centre for Doctoral Training will be substantial and widespread. Materials performance underpins a large number of industrial processes, which are instrumental in maintaining global wealth and
health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. The work supported by the Centre will have impact on the industrial sector, including chemicals, energy, healthcare and electronics industries; on the economy and society; and on scientific communities - not only academic, but also industrial and public sector - in chemistry, physics, materials and computational science and engineering. The training and research carried out in the Centre will impact in particular on:

* The Economy, through the industrial focus of the centre and pairing up of individual students with industrial collaborators, who provide the specific research problems, thereby ensuring that all research is topical and of immediate interest to the UK commercial sector. By bringing measurable benefits to UK industries, including trained manpower, the Centre will therefore contribute to the continuing competitiveness of the UK economy. For example, catalysis - one of the major sponsored research themes in our Centre - is at the heart of the chemical industry - an immensely successful and important part of the overall UK economy, generating in excess of £50 billion per annum.

* Society, by developing functional materials for a wide range of beneficial applications, including renewable and sustainable energy sources, which will stabilise energy supplies and alleviate pressure on the environment, and healthcare
applications, thus maintaining the quality of life of an ageing population. In addition, society - and not only industry - will benefit from the provision of trained researchers to fill skills gaps in the STEM subjects.

* The General Public to whom the work of the Centre will be communicated by the website and a variety of outreach events - for example the student-led sixth form event - with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public, including energy technologies and healthcare.

* People, through the technical expertise and research skills developed by the students through the programme; the training received by them in entrepreneurship, project management, languages, business and other transferable skills, and awareness of societal and ethical issues; the fruitful links with industry initiated through the research projects, and the communication skills developed through conference presentations and seminars, public outreach activities and the sixth form event.

* Knowledge, both academic and commercial, as the new molecular-level insight into the performance of functional materials will deliver significant advances in (nano)materials design and optimisation and will thus enhance the knowledge
base of chemical, energy and other relevant industries and underpin materials engineering sectors;

* Government and the public sector, as the training of skilled researchers and research into functional materials will address the eight Future Technologies recently identified by the Science Minister. In addition, the development of
alternative energy sources will assist in meeting targets to reduce CO2 emissions as laid down in international agreements, whereas improvements in materials for healthcare applications will relieve pressure on the NHS and other care
organisations.