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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Science Highlight (More)

Nature materials news highlights materials modelling and TYC

Nature Materials have published an extensive profile on materials modelling and the Thomas Young Centre (TYC) following the recent TYC 10th anniversary symposium: Frontiers of Materials Modelling.

For more information see Boosting materials modelling; Materials modelling in London; Materials modelling: The frontiers and the challenges.

Structures of two dimensional ice predicted by computer simulations

Scientists at UCL and Cambridge predict new two-dimensional ice structures on the basis of state-of-the-art computer simulations. The observation of the flat square structure supports recent experimental observations of square ice confined within graphene sheets. The authors also predict a sequence of phase transitions that happens as a function of pressure and confinement, leading to the determination of a phase diagram of 2D ice. Read more ...

For more information see Phys. Rev. Lett. 116, 025501 (2016).

Recent Publications (More)

Y. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, and A. Michaelides Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules J. Chem. Phys. 144 154706 (2016)

A. Striolo, A. Michaelides and L. Joly The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus Annu. Rev. Chem. Biomol. Eng. (2016)

M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, T. E. Markland Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges Chem. Rev. (2016)

M. J. Gillan, D. Alfè, and A. Michaelides Perspective: How good is DFT for water? J. Chem. Phys. 144, 130901 (2016)

L. Joly, G. Tocci, S. Merabia, and A. Michaelides Strong coupling between nanofluidic transport and interfacial chemistry: how defect reactivity controls liquid/solid friction through hydrogen bonding J. Phys. Chem. Lett. 7 1381 (2016)

P. Pedevilla, S. Cox, B. Slater, and A. Michaelides Can Ice-like Structures Form on Non Ice-like Substrates? The Example of the K-feldspar Microcline J. Phys. Chem. C 120, 6704 (2016)

M. L. Liriano, J. Carrasco, E. A. Lewis, C. J. Murphy, T. J. Lawton, M. D. Marcinkowski, A. J. Therrien, A. Michaelides, and E. C. H. Sykes The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol J. Chem. Phys. 144, 094703 (2016)

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 in March 2016 by Wei Fang