The second annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting took place on 3-4 September. Many excellent talks demonstrated how the computational resources provided by the MMM Hub are used to tackle challenges in many areas of biological, chemical, and physical research. This was also illustrated by more than 50 posters, spanning a wide range of topics and computational techniques. One of the two poster prizes went to Fabian, who presented “A machine learning based interatomic potential for hexagonal boron nitride”. Well done!
Last weekend, the ICE group gathered in York for the International Materials Simulation Workshop. Current and former members as well as collaborators talked about their recent projects and discussed how to tackle society’s big challenges, utilize advancements in methodology and make the most of fruitful collaborations. The meeting highlighted the diverse range of problems that people connected to the ICE group are working on and provided a productive platform for scientific exchange.
After the workshop, three ICE group teams participated in the Castle Howard Triathlon. On hilly terrain, they successfully completed their races and managed to get 2nd and 4th place in the Gauntlet (half-Ironman) and 4th place in the Standard distance. Well done! You can find all results here.
The triathlon teams also raised more than £300 for WaterAid. Many thanks to all supporters!
The ICE group will be participating in the Castle Triathlon series for the third year in a row. This time, three relays teams are going to compete at Castle Howard, near York, on 21 July. They will be swimming, cycling and running a combined distance of roughly 280 km!
As part of the tradition, the Triathlon teams are supporting a good cause by fundraising for WaterAid again. WaterAid is helping to provide water, toilets and hygiene for everyone, everywhere. Every contribution helps – many thanks to all supporters!
A 2-year postdoc position is available in the Condensed Matter Physics group at the University of Manchester. The project will be carried out in collaboration with the ICE group and involves developing and applying theoretical models to understand the anomalous dielectric behaviour of water under confinement (Fumagalli et al. Science 360, 1339-1342, 2018). You can find out more about the project and apply here.
Angelos set a new world record for the “fastest marathon dressed as a scientist (male)” at this year’s London Marathon, finishing in 3:22:51. Congratulations!
He also managed to raise more than £3000 in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. Many thanks to all supporters!
The ICE group has a new member: Julia will be working on C-H activation at single-atom alloy catalysts. The project involves collaboration with Michail Stamatakis from UCL’s Department of Chemical Engineering.
We hope you will have a pleasant and productive time in the ICE group!
In a recently published Nature Reviews Chemistry article, titled “Surface premelting of water ice”, Ben Slater and Angelos review the current understanding of the quasi-liquid layer (QLL) that forms on the surface of ice. The review describes how advances in experimental and computational techniques furthered our understanding in the years since Faraday first postulated the existence of a QLL in the 1850s, while highlighting topics that still pose open questions, such as the QLL thickness.
You can find the article on the Nature website or read the pdf here.
Angelos will be running this year’s London Marathon with the aim of setting a new world record for the “fastest marathon dressed as a scientist (male)”. He is running in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. To find out more and support his cause see:
The London Marathon will take place on Sunday 28 April.
For his contribution “A Machine Learning Potential for Carbon”, Patrick was awarded a Best Poster prize at this year’s TYC Student Day! He was one of the four winners chosen from more than 30 poster presentations, which highlighted the excellent research conducted within the Thomas Young Centre. Patrick had also won the Best Poster prize at last year’s TYC Student Day.
The proposal titled “New Frontiers for Material Modeling via Machine Learning Techniques with Quantum Monte Carlo” was awarded a 2019 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) grant by the U.S. Department of Energy’s Office of Science. The project lead by Dario Alfè and in collaboration with Gábor Csányi in Cambridge involves Angelos, Andrea and Gerit, who will have access to 1.25 million node-hours on some of the most powerful U.S. supercomputers. These resources are required to perform computationally very demanding quantum Monte Carlo simulations to provide highly accurate reference data for the adsorption of water on graphene, which will be used to build a machine learning potential. The importance of this work is stressed by being presented as one of six allocation highlights in the INCITE award announcement. You can find out more about the projects here.