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Interfaces: Catalytic & Environmental - ICE group
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About the ICE Group


Our research involves computer simulations of catalytic and environmental interfaces, aiming at reaching fundamental new understanding of elementary processes at such interfaces. Water is a major focus of our work. We are part of the London Centre for Nanotechnology, Department of Chemistry at UCL, and the Thomas Young Centre, and we often work closely with other theoretical and experimental groups throughout Europe and beyond.

Ice Group Dec 2014

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Simulation Highlight (More)


Friction of water on graphene and hexagonal Boron Nitride

Understanding nanoscale friction at the interface between a liquid and a solid is crucial for the development of efficient membranes for water desalination and power harvesting. Researchers at UCL in a collaboration study with Laurent Joly, from the University of Lyon, have investigated the friction properties of liquid water at the interface with graphene and with an hexagonal boron nitride sheet, using ab initio molecular dynamics for the first time. They found the striking result that the friction coefficient on boron nitride Read more ...

For more information see Nano Lett. 14, 6872 (2014).

Recent Publications (More)


S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity J. Chem. Phys., 142, 184704 (2015)

S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers J. Chem. Phys., 142, 184705 (2015)

Y. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld and A. Michaelides Communication: Water on hexagonal boron nitride from diffusion Monte Carlo J. Chem. Phys., 142, 181101 (2015)

C. Gattinoni and A. Michaelides Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole Faraday Discuss., (2015)

G. Tocci, L. Joly and A. Michaelides Friction of water on graphene and hexagonal Boron Nitride from ab initio methods: very different slippage despite very similar interface structures Nano Lett., 14 6872 (2014)

Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld and A. Michaelides Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding J. Chem. Phys., 141, 18C530 (2014)

Erlend R. M. Davidson, J. Klimeš, D. Alfè, and A. Michaelides Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene ACS Nano, 8, 9905 (2014)

Contact the ICE group (more)


Group leader
Prof. Angelos Michaelides

University College London
London Centre for Nanotechnology
17-19 Gordron Street London, WC1H 0AH
Tel: +44 (0) 207 679 0647 (Ext: 30647)
Email: angelos.michaelides@ucl.ac.uk



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This page was last modified on 23rd Oct, 2014 by Wei Fang


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