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.
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).
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. Klime, 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. AlfĂ¨ 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)
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