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.
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).
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)