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Prof Angelos Michaelides

Christoph Schran

 

IMG_6704 Contact

Email: c.schran@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

Web: Google scholar

Research interests

Water remains the most fascinating liquid in our world. In order to provide new insights into aqueous phase behaviour, I am developing machine learning methodology trained on accurate electronic structure calculations. In close collaboration with experiment, I apply these models to water under confinement. Overall, my research aims at the modelling of aqueous systems at previously unreachable accuracy to provide reliable structural and dynamical insights into the aqueous phase.

Tamas K. Stenczel

Contact

Email: tks32@cam.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

 

 

Benjamin Shi

Contact

Email: benjamin.shi@mansfield.ox.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

 

Research interests

I am a summer research placement student currently looking at applying machine learning potentials to study twisted bilayer graphene.

Yutian Bao

Contact

Email: yutian.bao@ucl.ac.uk

Office: room 357, Kathleen Lonsdale Building, UCL

 

 

Julia Schumann

Schumann Contact

Email: j.schumann@ucl.ac.uk

Office: room 357, Kathleen Lonsdale Building, UCL

 

Research interests

I am interested in catalysts for energy conversion and storage. Single atom alloys (SAAs) are a promising material class offering an escape from the limits imposed by traditional scaling relations of transition metal surfaces. In my research I use a combination of density functional theory and micro-kinetic modelling to provide guidance in the huge design space of these materials for catalytic reactions such as C-H activation. This project is in collaboration with the research group of Michail Stamatakis in Chemical Engineering.

Michael Davies

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Contact

Email: michael.davies.14@ucl.ac.uk

Office: Room 357, Kathleen Lonsdale Building, UCL

Tel: +44 (0) 7707805571


Current Research

My research focuses on heterogenous ice nucleation. The formation of ice is a ubiquitous phenomenon whose influences range from global to nanoscales, and play a crucial role in science and industry (e.g. cryopreservation, aviation, geophysics, weather & climate science). However, there is a lack of understanding of the nucleation process at the molecular scale. We use classical molecular dynamics simulations combined with enhanced sampling and/or coarse grained models of water to over come the difficulties associated with nucleation studies.

Fabian Thiemann

IMG_8327 Contact

Email: fabian.thiemann.18@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

 

Research interests

My research focuses on the interaction of water at the interface with boron nitride. This material represents a promising approach and alternative to other materials (e.g. graphene) for membranes used for water purification, harvesting blue energy, crude oil separations, and photocatalysis. Classical molecular dynamics simulations could provide insight into the mechanisms and physics behind the adsorption and flow processes in ultra-confined spaces. However, current force fields for the solid/fluid interaction are not able to capture all effects occurring at the interface. To this end, new potentials are aimed to be developed involving machine learning techniques to obtain the accuracy of ab-initio (DFT) calculations. This project is in collaboration with Erich A. Müller from the Molecular Systems Engineering group at Imperial College.

 

 

Tai Bui

Unknown Contact

Email: tai.bui.14@ucl.ac.uk

Office: room 348, Kathleen Lonsdale Building, UCL

 

Research interests

Tai specializes in molecular simulations for gas and oil applications. He is working with the research team in an oil company to explore key mechanisms and chemistries across upstream technologies. He will also transfer his knowledge in state-of-the-art molecular simulation techniques to the company and play a key role in building a digital lab, which will help reduce the cost of doing expensive lab experiments.

Dr. Christopher Penschke

portrait Contact

Email: c.penschke@ucl.ac.uk

Office: room 357, Kathleen Lonsdale Building, UCL

Web: ORCID

My research focuses on the water – titanium dioxide (titania) interface. In particular, I use density functional theory to analyze how sodium and chloride ions affect the interface structure and look at factors that may affect the water – titania interaction, such as lattice strain.

News

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Angelos has been awarded the RSC Surfaces and Interfaces Award!

Angelos has been awarded the Royal Society of Chemistry Surfaces and Interfaces Award, for “outstanding contributions towards the understanding of complex aqueous interfaces and the formation of ice at such interfaces.” More information can be found here: https://www.rsc.org/awards-funding/awards/2020-winners/ Congratulations Angelos!

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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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Group gatherings