HetSys News
HetSys presence at M3S conference
The M3S conference, which focused on multiscale modelling of materials and surfaces, took place at the picturesque Langdale hotel in the Lake District. The event was attended by the research groups of James Kermode (University of Warwick), Reinhard Maurer (University of Warwick) and Andrew Logsdail (University of Cardiff). HetSys student attendees Lakshmi Shenoy, Iain Best and Joe Gilkes (Cohort 2), Matt Nutter, Tom Rocke and Dylan Morgan (Cohort 3) and Fraser Birks (Cohort 4) were joined by other members of the three research groups plus invited speakers Cas van der Oord (Cambridge), Michaela Matta (KCL) and Lucas Foppa (NOMAD laboratory).
New Publications from the HetSys Student Cohort
Congratulations to our students who have had their research published this academic year! Read more here...
Connor AllenLink opens in a new window
Connor Allen and Albert P Bartók, ‘Optimal data generation for machine learned interatomic potentials’, Learn.: Sci. Technol.3 045031 (2022), https://doi.org/10.1088/2632-2153/ac9ae7
Christopher WoodgateLink opens in a new window
Christopher D. Woodgate, Julie B. Staunton, "Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW", Phys. Rev. Mater. 7 013801 (2023), https://doi.org/10.1103/PhysRevMaterials.7.013801Link opens in a new window
Christopher D. Woodgate, Daniel Hedlund, L. H. Lewis, Julie B. Staunton, Interplay between magnetism and short-range order in Ni-based high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi, arXiv:2303.00641 (2023), https://doi.org/10.48550/arXiv.2303.00641Link opens in a new window
Aravinthen RajkumarLink opens in a new window
Aravinthen Rajkumar, Peter Brommer and Łukasz Figiel, ‘An extensible density-biasing approach for molecular simulations of multicomponent block copolymers’, Soft Matter, 2023,19, 1569-1585, https://doi.org/10.1039/D2SM01516ALink opens in a new window
Joe GilkesLink opens in a new window
Julia Westermayr, Joe Gilkes, Rhyan Barrett & Reinhard J. Maurer, ‘High-throughput property-driven generative design of functional organic molecules’, Nature Computational Science volume 3, 139–148 (2023), https://doi.org/10.1038/s43588-022-00391-1Link opens in a new window
Jingbang LiuLink opens in a new window
Jingbang Liu, Chengxi Zhao, Duncan A. Lockerby, and James E. Sprittles, Thermal capillary waves on bounded nanoscale thin films, Phys. Rev. E 107, 015105 (2023), https://doi.org/1103/PhysRevFluids.7.024203Link opens in a new window
HetSys student rise to the challenge once again in the fourth HetSys Industry Study Group
Last week HetSys CDT students, together with staff and students from across the Faculty, took part in the fourth HetSys Industry Study Group.
We welcomed representatives from National Grid ESO and Adjacency who presented challenges focussing on the barriers that hamper current natural gas consumers in moving towards alternative lower carbon heating methods and the optimisation of fibre glass composite panels manufacturing, respectively.
Our students really rose to the challenge, and worked quickly and efficiently over the 3 days to devise, model, code and compute solutions to these complex problems using a variety computational and mathematical techniques and theories. Once again, this event really demonstrated the highly collaborative and interdisciplinary nature of HetSys.
Adam Connolly, Director at Adjacency said:
The HetSys study group was an invaluable experience. With an enthusiastic and expert team rapidly developing and integrating a range of contrasting approaches to the complex challenge we set them, our understanding and ability to execute in this field has advanced rapidly in the space of just a few days. I can’t recommend the hetSys event or team highly enough, and the deliverables from this event give us a solid grounding for future collaboration
Dave Parfitt, Senior Data Analysist at National Grid ESO said:
Well done to the HetSys team! It was a super well organised event and I was really impressed with the students’ ability to go from effectively zero background knowledge to a fully featured, working analysis within two days, even if they were still tweaking the model during the final presentation! It was great to see the fresh ideas coming in and some good examples of how we would like our internal models to function in the coming years.The event was an excellent opportunity for our students to apply the knowledge and skills they have acquired through the HetSys training programme beyond their PhD projects. Oscar Holroyd, Second Year PhD student with HetSys commented that:
The December 2022 industry study group gave us an excellent pair of challenges. It was certainly a very frantic three days with both groups working right up to (and even during) the final day’s presentations. We managed to achieve a huge amount, and it was great to come together and focus on a single problem from our various perspectives. I’m definitely looking forward to a repeat next year.
Study Groups with industry have been running for over fifty years. They have been hugely successful in solving problems and providing insight for various organisations. Previous events have pump-primed current co-funded HetSys PhD projects with AWE and Astra Zeneca.
We would like to offer our thanks to the Knowledge Transfer Network and of course to our colleagues from Adjacency and National Grid ESO for their time and input. We look forward to future opportunities to collaborate. 