Posts by Ji

A collaboration paper on encapsulated phosphorus accepted at Angewandte Chemie.

A new promising high-energy nanomaterial, based on encapsulated phosphorus, has been realised experimentally by Christoph Salzmann’s group and other collaborators at UCL and Imperial. They have cleverly filled phosphorus into single walled carbon nanotubes and characterised the structures and phase transitions. Built on our previous strategy of DFT simulations with empirical confinements and random structure search, we are able to rationalise the structures and energies of various confined phosphorus structures. This collaborative work has just been accepted at Angewandte Chemie.

Ji got a Humboldt Fellowship

Ji has been awarded the Humboldt Fellowship to support his future research with Prof. A. Alavi’s group at Max Planck Institute Stuttgart. Congratulations to him.

QMC on 2D ice paper published at Phys. Rev. B

In this work, Ji, Andrea and Gerit have worked together in re-evaluating the stability of so-called two-dimensional (2D) ice, one of the most interesting and controversial topics about ice in recent years. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments has been questioned and the stability of square ice has become a matter of debate. In this paper we have carried out diffusion Monte Carlo (DMC), DFT and force field calculations. We find that at relatively high pressure, square ice is indeed the lowest enthalpy phase examined, supporting the initial experimental claim. Moreover, at lower pressures, a “pentagonal ice” phase (not yet observed experimentally) has the lowest enthalpy, and at ambient pressure, the “pentagonal ice” phase is degenerate with a “hexagonal ice” phase. We have also evaluated the accuracy of various density functional theory exchange-correlation functionals and force field models, and in doing so we extend the understanding of how such methodologies perform to challenging 2D structures presenting dangling hydrogen bonds.

News

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New Humboldt-Fellow in the group

Julia was successful in her application for an Alexander von Humboldt Fellowship and will continue her work in the ICE group with the Feodor Lynen Fellowship of the Alexander von Humboldt Foundation as of 1st June 2020. Congratulations Julia!  

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The ICE group is moving!

Angelos has accepted a position in Cambridge, and so the ICE group is moving! It’s going to be a reasonably slow multi-year phase transition. You can find more information in the official announcement. Congratulations, Angelos, and all the best for this exciting new opportunity!

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Angelos appears on Clarivate’s ‘Highly Cited Researchers’ list!

Angelos has appeared on Clarivate’s ‘Highly Cited Researchers’ list for the second year in a row. Inclusion on the list is based on the number of recent publications that ranked in the top 1% by citations in a given field and year. For further details see: https://www.ucl.ac.uk/news/2019/nov/ucl-academics-named-global-list-influential-researchers Congratulations!

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Martin wins PhD prize!

Martin won the Marshall Stoneham prize for his PhD thesis on “Merging data-driven and computational methods to understand ice nucleation”. It is awarded by the Condensed Matter & Materials Physics Group (CMMP) for outstanding postgraduate research. Well done!

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Fabian wins Best Poster prize at the MMM Hub conference!

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 […]

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Science and sports in York

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 […]

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Triple Triathlon at Castle Howard in support of WaterAid

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 […]

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Open postdoc position (University of Manchester & ICE group)

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 […]

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Angelos sets world record at the London Marathon!

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 […]

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Welcome Julia!

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!

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Group gatherings