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 Physics & Astronomy at UCL, and the Thomas Young Centre, and we often work closely with other theoretical and experimental groups throughout Europe and beyond.
Ice Formation on Kaolinite: A Molecular Dynamics Investigation now Published in The Journal of Chemical Physics
In the attempt of pinpointing the practical challenges involved with atomistic simulations of heterogeneous ice nucleation, we have investigated ice formation on kaolinite, digging deep into issues such as the impact of surface relaxation and of the force field on the kinetics of nucleation. Our investigation has just been recently published in The Journal of Physical Chemistry, have a […]
In this work, Ji, Andrea and Gerit have worked together in re-evaluating the stability of so-called two-dimensional (2D) ice, one of the most interesting and controversial topics about ice in recent years. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments […]
Yasmine have just passed her PhD viva today! Congratulations to her, or Dr. Al-Hamdani II! Yasmine has been with the ICE group for 5 years now (she did her master degree in the group as well), and she will be moving to Luxembourg early next year to do a post-doc. Her work focus on understanding […]
In this work, involving several actual and previous members of the ICE group and our QMC collaborators Dario and Sandro, we provide QMC based reference values for the adsorption energy of water and methanol molecules on kaolinite surfaces. Several DFT functionals are then benchmarked. The paper has just been made open access, enjoy the reading!
Angelos been elected Fellow of the American Physics Society for his ”fundamental contributions to computational simulations of solids and surfaces, particularly adsorption problems, most notably water-solid interfaces.” This is a prestigious award that only 1.5% of APS members have been awarded. Congratulations to Angelos!
Gabriele C. Sosso, Gareth A. Tribello, Andrea Zen, Philipp Pedevilla and Angelos Michaelides
H. Hussain, G. Tocci, T. Woolcot, X. Torrelles, C. L. Pang, D. Humphrey, C. Yim, D. Grinter, G. Cabailh, O. Bikondoa, R. Lindsay, J. Zegenhagen, A. Michaelides, and G. Thornton
News article reporting a recent measurement of water flow through carbon nano-tube...
A. Zen, S. Sorella, M. J. Gillan, A. Michaelides, D. Alfè
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics SimulationsChemical Reviews
Gabriele C. Sosso, Ji Chen, Stephen J. Cox, Martin Fitzner, Philipp Pedevilla, Andrea Zen, and Angelos Michaelides
Olle Björneholm, Martin H. Hansen, Andrew Hodgson, Li-Min Liu, David T. Limmer, Angelos Michaelides, Philipp Pedevilla, Jan Rossmeisl, Huaze Shen, Gabriele Tocci, Eric Tyrode, Marie-Madeleine Walz, Josephina Werner, Hendrik Bluhm
W. Fang, J. Chen, M. Rossi, Y.-X. Feng, X.-Z. Li and A. Michaelides
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
Y. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, and A. Michaelides
M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, T. E. Markland
Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid–Solid Friction through Hydrogen Bonding
L. Joly, G. Tocci, S. Merabia, and A. Michaelides
P. Pedevilla, S. Cox, B. Slater, and A. Michaelides
The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol
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
J. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann and A. Michaelides
F. Lucci, M. Darby, M. Mattera, C. Ivimey, A. Therrien, A. Michaelides, M. Stamatakis and E. C. Sykes
A. Pronschinske, P. Pedevilla, B. Coughlin, C. J. Murphy, F. R. Lucci, M. A. Payne, A. J. Gellma, A. Michaelides, and E. C. H. Sykes
M. Ma, G. Tocci, A. Michaelides and G. Aeppli
Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum EffectsJ. Phys. Chem. Lett.
M. Rossi, W. Fang and A. Michaelides
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and HydrophobicityJ. Am. Chem. Soc.
M. Fitzner, G. C. Sosso, S. J. Cox and A. Michaelides
A. Michaelides, T. J. Martinez, A. Alavi, G. Kresse and F. R. Manby
Angus Cook, Gerald Frankel, Alison Davenport, Trevor Hughes, Simon Gibbon, David Williams, Hendrik Bluhm, Vincent Maurice, Stephen Lyth, Philippe Marcus, David Shoesmith, Clara Wren, Julian Wharton, Gregory Hunt, Stuart Lyon, Tom Majchrowski, Rob Lindsay, Geraint Williams, Beatriz Rico Oller, Mira Todorova, Sonja Nixon, Su-Ting Cheng, John Scully, Ann Wilson, Frank Renner, Ying-Hsuan Chen, Christopher Taylor, Hiroki Habazaki, Angelos Michaelides, Suzanne Morsch, Peter Visser, Line Kyhl and Anton Kokalj
A. Pronschinske, P. Pedevilla, C. J. Murphy, E. A. Lweis, F. R. Lucci, G. Brown, G. Pappas, A. Michaelides and E. C. H. Sykes
Y. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld and A. Michaelides
S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicityJ. Chem. Phys.
S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides
C. Gattinoni and A. Michaelides
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld and A. Michaelides