EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems

HetSys students will develop and apply computational models for heterogeneous material systems, addressing three distinct but closely connected shortcomings in current modelling paradigms: (i) most material systems of scientific and technological interest are highly heterogeneous in structure, phases, and range of length- and time-scales, whereas the predominant modelling paradigms typically focus on limited scenarios; (ii) coupling of scales is typically ad hoc, thus lacking robust quantification of uncertainty propagation across scales, essential for reliable and applicable models; (iii) research software is often poorly maintained and hard to re-use, further slowing down progress. Overcoming these interdisciplinary challenges to unlock more efficient simulation-for-design capabilities has been hindered by outdated training approaches: the pathway followed by, for example, a theoretical physicist has been distinct from that of a materials engineer, with the resulting lack of a 'common language' preventing synergy across disciplines. HetSys will transform this landscape by being the first CDT explicitly targeting modelling of heterogeneous systems required by industry and academia, with all models to be implemented in robust and reusable software that produces probabilistic error bars on all outputs using uncertainty quantification (UQ). Exemplar research challenges range from novel materials and devices exploiting multiscale physics and chemistry, high performance alloys, direct drive laser fusion, future medicine exploration, smart nanofluidic interfaces, and flow through heterogeneous rocks.

HetSys' mission is to train high-quality computational scientists who can develop and implement new methods for modelling complex and heterogeneous systems in collaboration with scientists and end-users. Working in a highly interdisciplinary context is challenging even for experienced researchers but especially for an isolated PhD student. Creating a cohesive, interdisciplinary cohort connected through a joint training programme with an existing vibrant cross-departmental research community will create a culture that significantly lowers the entrance barrier into this style of research. Our multidisciplinary approach aligns with the formation of UKRI and will help to address the productivity gap identified in the industrial strategy by targeting several challenges and national priority areas. As noted by Innovate UK/KTN: "Industry requires new insight into how [materials] behave and uniquely this proposal sets the understanding of how uncertainty propagates across scales as a central theme". These benefits are recognised by industry through HetSys' strong support from 14 industrial project partners. We have also established bilateral links with 12 international partners who have identified the same urgent modelling challenges.

The potential impact of the postgraduate training is affirmed by the career destinations of the 70 students who completed their studies with the 33 HetSys supervisors since 2012: 27 have proceeded into academic research (21 postdoctoral and 6 academic posts), 28 into careers in industrial R&D and the engineering industry, 4 into IT, 2 to consultancy, 6 into school teaching and 2 to finance. The strong absorptive capacity for graduates is recognised by project partners, e.g. AWE: "given the ever growing importance that computational modelling is acquiring in the UK and internationally, there will be significant competition for the number of doctoral level scientists and engineers that you are proposing to train".

New paradigms in the study of heterogeneous materials are vital for both academic research and industry. Future impact at larger scales will be greatly increased if researchers can be trained to master a wide range of techniques and encapsulate them in well-designed software.

Impact on Students. The primary impact will be on the 50+ PhD students trained by the Centre. They will be high-quality computational scientists who can develop and implement new methods for modelling complex systems in collaboration with scientists and end-users, who are comfortable working in interdisciplinary environments, have excellent communication skills and be well prepared for a wide range of future careers. The students will tackle and disseminate results from exciting PhD projects with strong potential for direct impact. Exemplar research themes we have identified together with our industrial and international partners: (i) design of electronic devices, (ii) catalysis across scales, (iii) high-performance alloys, (iv) direct drive laser fusion, (v) future medicine exploration, (vi) smart nanofluidic interfaces, (vii) composite materials with enhanced functionality, (viii) heterogeneity of underground systems.

Impact on Industry. Students trained by HetSys will make a significant impact on UK industry as they will be ideally prepared for R&D careers to help to address the skills shortage in science and engineering. They will be in high demand for their ability to (i) work across disciplines, (ii) perform calculations that come along with error estimates, and (iii) develop well-designed software that other researchers can readily use and modify which implements novel solutions to scientific problems. More generally, incorporating error bars into models to take account of incomplete data and insufficient models could lead to significantly enhanced adoption of materials modelling in industry, reducing trial and error, and costly/time-consuming R&D procedures. The global market for simulation software is expected to more than double from now to 2022 indicating a very strong absorptive capacity for graduates. Moreover, a recent European Materials Modelling Consortium report identified a typical eight-fold return on investment for materials modelling research, leading to cost savings of 12M Euros per industrial project.

Impact on Society. Scarcity of resources and high energy requirements of traditional materials processing techniques raise ever-increasing sustainability concerns. Limitations on jet engine fuel efficiency and the difficulties of designing materials for fusion power stations reflect the social and economic cost of our incomplete knowledge of how complex heterogeneous systems behave. High costs of laboratory investigations mean that theory must aid experiment to produce new knowledge and guidance. By training students who can develop the new methodology needed to model such issues, HetSys will support society's long term need for improved materials and processes.

There will also be a direct impact locally and regionally through engagement by HetSys in outreach projects. For example we will encourage CDT students to be involved with annual 'Inspire' residential courses at Warwick for Year 11 girls, which will show what STEM subjects are like at degree level. CDT students will present highlights from projects to secondary-school pupils during these courses and also visit local schools, particularly in areas currently under-represented in the student body, in coordination with relevant professional bodies.

Impact on collaboration. Our international partners have identified the same urgent challenges for computational modelling. We will build flourishing links with research institutes abroad with long term benefit on UK research via our links to computational science networks. Shared research projects will strengthen links between academic staff and industry R&D personnel and across disciplines. The work will also lead to accessible, robust and reusable software. The Centre will achieve cross-disciplinary academic impact on the physical and materials sciences, engineering, manufacturing and mathematics communities at Warwick and beyond, and on the generation of new ideas, insights and techniques.