Welcome to the web pages of the ICE Group at UCL

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 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.

Simulation Highlight

Large variation in ice surface vacancies

In a recent paper in Nature Materials, researchers at UCL (Matt Watkins, Angelos Michaelides and Ben Slater) in collaboration with researchers from University of Zurich, Peking University and the Chinese Academy of Sciences have discovered unexpected properties of ice at the nanoscale that relate to Faraday 'regelation' experiments at the Royal Institution in the 1850's. Read more ...

For more information see Nature Mater. 10, 794 (2011).

Featured Movie

Salt dissolving in water: Our computer simulations on the UK's fastest supercomputer (HECToR) reveal how salt crystals dissolve in water.

Movies produced by the group are available here.

Research (More)

Water-solid interfaces and ice nucleation	Aqueous water solid interfaces	Simulation accuracy

Recent Publications (More)

L. M. Liu, C. Zhang, G. Thornton, and A. Michaelides Reply to "Comment on 'Structure and dynamics of liquid water on rutile TiO2(110)' " Phys. Rev. B 85, 167402 (2012)

X. Li, J. Feng, E. Wang, S. Meng, J. Klimeš and A. Michaelides Influence of water on the electronic structure of metal-supported graphene: Insights from van derWaals density functional theory Phys. Rev. B 85, 085425 (2012)

M. Forster, R. Raval, J. Carrasco, A. Michaelides and A. Hodgson Water-hydroxyl phases on an open metal surface: breaking the ice rules Chem. Sci. 3, 93 (2012)

T. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides and E. C. H. Sykes Visualization of Hydrogen-bonding and Associated Chirality in Methanol Hexamers Phys. Rev. Lett. 107, 256101 (2011)

Z. Raza, D. Alfè, C. G. Salzmann, J. Klimeš, A. Michaelides and B. Slater Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIc Phys. Chem. Chem. Phys. 13, 19788 (2011)

D. E. Starr, D. Pan, J. T. Newberg, M. Ammann, E. G. Wang, A. Michaelides and H. Bluhm Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory Phys. Chem. Chem. Phys. 13, 19988 (2011)

Biswajit Santra, Jiří Klimeš, Dario Alfè, Alexandre Tkatchenko, Ben Slater, Angelos Michaelides, Roberto Car and Matthias Scheffler Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures Phys. Rev. Lett. 107, 185701 (2011)

Matthew Watkins, Ding Pan, Enge G. Wang, Angelos Michaelides, Joost VandeVondele and Ben Slater Large variation of vacancy formation energies in the surface of crystalline ice Nature Mater. 10, 794 (2011)

Li-Min Liu, Alessandro Laio and Angelos Michaelides Initial stages of salt dissolution determined with ab intio molecular dynamics Phys. Chem. Chem. Phys. 13, 13162, (2011)

Xiao Liang Hu, Javier Carrasco, Jiří Klimeš and Angelos Michaelides Trends in water monomer adsorption and dissociation on flat insulating surfaces Phys. Chem. Chem. Phys. 13, 12447, (2011)

Ding Pan, Li-Min Liu, Ben Slater, Angelos Michaelides and Enge Wang Melting the ice: on the relation between melting temperature and size for nanoscale ice crystal, ACS Nano 5, 4562, (2011)