Posts in category Members
Christoph Schran
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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
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Contact
Email: tks32@cam.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL
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Benjamin Shi
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Contact
Email: benjamin.shi@mansfield.ox.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL
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Research interests
I am a summer research placement student currently looking at applying machine learning potentials to study twisted bilayer graphene.
Yutian Bao
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Contact
Email: yutian.bao@ucl.ac.uk Office: room 357, Kathleen Lonsdale Building, UCL
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Julia Schumann
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Contact
Email: j.schumann@ucl.ac.uk Office: room 357, Kathleen Lonsdale Building, UCL
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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
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
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Contact
Email: fabian.thiemann.18@ucl.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL
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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
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Contact
Email: tai.bui.14@ucl.ac.uk Office: room 348, Kathleen Lonsdale Building, UCL
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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
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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.
