Posts in category Water and Ice

Martin’s paper published in Nature Commuications

Martin’s paper together with Gabriele, Fabio, Silvio and Angelos has been published in Nature Communications!

In this paper we investigate pre-critical fluctuations and what they can tell us about the heterogeneous nucleation event. Pre-critical fluctuations are the earliest occurrences of crystalline clusters in a supercooled liquid and thus readily probed in simulations such as molecular dynamics. We find that they can tell us which polymorph will form but they are not trivially indicative (as often assumed) of the nucleation enhancement. This also means that the commonly applied heterogeneous classical nucleation theory makes an error when comparing heterogeneous and homogeneous nucleation events where different polymorphs have formed. As a side, in this work we also find a simple recipe of avoiding stacking-disorder in hetergeneous ice nucleation during the nucleation stage.

Read the paper online or on our publications page.


Philipp’s and Martin’s paper published in PRB!

Philipp’s and Martin’s paper was published in Physical Review B! In this article they computed the ice nucleation ability of numerous model hydroxylated substrates with diverse OH group arrangements. For the substrates considered, they find that neither the symmetry of the OH patterns nor the similarity between a substrate and ice correlate well with the IN ability. Instead, they find that the OH density and the substrate-water interaction strength are useful descriptors of a material’s IN ability. This insight allows the rationalization of ice nucleation ability across a wide range of materials, and can aid the search and design of novel potent ice nucleators in the future. Check out the article online or on our publications page.

A collaborative work about high-pressure ice(s) has been accepted by JPCL


iceIVIs High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway? In this paper, just accepted by The Journal of Physical Chemistry Letters, we try to answer that question by investigating a colection of high-pressure phase transitions – of ice, and ammonium fluoride as well, digging deep into the importance of the hydrogen bond network. The paper builds upon the excellent experiments of Jacob J. Shephard and Christoph G. Salzmann, topping up things with first principle simulations performed by Sanliang Ling and Ben Slater – a truly collaborative, UCL-branded work!



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 […]


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!


Nature Reviews Chemistry on surface premelting of water ice published!

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 […]


Angelos is trying to set a new world record!

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 […]


Patrick wins Best Poster prize at the TYC Student Day!

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 […]


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 […]


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 […]


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.


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!) […]


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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