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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INCITE grant awarded for quantum Monte Carlo project!

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 […]

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Welcome new ICE group members!

We are happy to welcome some new people who joined the group over the last few weeks. Tai is doing a postdoc in a joint UCL – BP project. Fabian is sharing his PhD time between UCL and Imperial College. Michael already did his Master project in our group and is now continuing his work […]

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Martin finished his viva!

Congratulations to Martin, who finished his viva last week! His work focused on ice nucleation, in particular on finding descriptors that indicate good ice nucleating agents and the role of dynamical heterogeneity in homogeneous ice nucleation.

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The ICE group survived Hever!

Yesterday morning’s adverse weather conditions (to put it mildly) made the triathlon even more challenging. The swimmers had to cope with very cold water, the hilly bike track was dangerously slippery and the running track was mostly covered in mud. Undeterred, both teams completed the triathlon – soaking wet (even the ones that didn’t swim!) […]

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Single-atom alloy Perspective made it onto the JPCL cover!

The next issue of The Journal of Physical Chemistry Letters will feature cover art from the perspective article ‘Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys’ by Matthew T. Darby, Michail Stamatakis, Angelos Michaelides, and E. Charles H. Sykes. The cover depicts the atomic structure of a so-called […]

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The ICE group is Triathlon-ing for WaterAid again!

After last year’s phenomenal victory, the ICE group is participating for the second time in the Hever Castle Triathlon. This year, there will be two relay teams: Phil, Gabriele, and Angelos will compete again in the half-ironman, while Andrea, his wife Sara, and Patrick will compete over the Olympic distance. The ICE group is not only trying […]

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Open Postdoc position

A position for a Research Associate in Computational Catalysis is now open. The project about methane activation at single atom alloys involves collaboration with Dr Michail Stamatakis and Prof. Charlie Sykes. To find out more or to apply, click here.

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Welcome Sam and Piero!

The ICE group is happy to welcome Sam Azadi and Piero Gasparotto, who joined us last month. The weather appeared eager to welcome them warmly as well, and we hope their time here will be as enjoyable and successful as the first month promised it to be.

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Michael wins prize for his Final Year MSci presentation!

Michael won a prize for the Best Final Year MSci presentation in the Condensed Matter and Materials Physics (CMMP) group for his project on ice nucleation titled “Achieving Cubic Ice”. Congratulations!

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2 PhD positions available

Two PhD positions are available in the ICE group. The projects are aimed at applying and developing computer simulation approaches to better understand the formation of ice.

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Group gatherings