University College London - Gower Street - London - WC1E 6BT

Interfaces: Catalytic & Environmental - ICE group
Prof. Angelos Michaelides
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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)

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)

C. J. Murphy, J. Carrasco, T. J. Lawton, M. L. Liriano, A. E. Baber, E. A. Lewis, A. Michaelides and E. C. H. Sykes Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces J. Chem. Phys., 141, 014701 (2014)

G. Kyriakou, E. R. M. Davidson, G. Peng, L. T. Roling, S. Singh, M. B. Boucher, M. D. Marcinkowski, M. Mavrikakis, A. Michaelides, and E. Charles H. Sykes Significant Quantum Effects in Hydrogen Activation ACS Nano, 8 (5), 4827 (2014)

S. J. Cox, M. D. Towler, D. Alfè and A. Michaelides Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo J. Chem. Phys., 140, 174703 (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)

University College London - Gower Street - London - WC1E 6BT. Telephone: +44 (0)20 7679 2000 - Copyright © 1999-2015 UCL

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