Seminar 16th February 2011 5 p.m. 27/2001
How water behaves when it’s cold and up against it (it = metals and oxides)
Professor Angelos Michaelides
London Centre for Nanotechnology & Department of Chemistry, UCL, London
- Web page
- http://www.chem.ucl.ac.uk/ice
- Categories
- CASTEP, Catalysis, Complex Systems, Energy, Fortran, HECToR, Materials, Metals, Scientific Computing
- Submitter
- Chris-Kriton Skylaris
Professor Angelos Michaelides
Water covers almost all solid surfaces under ambient conditions. As such, interfacial water is of crucial importance to an endless list of problems in the physical and chemical sciences. We have been working to understand the molecular level details that control the structure and dynamics of water at interfaces. In this talk I will discuss our recent (first principles) computer simulation results that provide insight in to the structure of supported ice nanoparticles, including the so-called “smallest piece of ice” (Nature Mater. 6, 597 (2007)), a novel one-dimensional ice structure built from pentagons (Nature Mater. 8, 427 (2009)), and an ice-like wetting layer stabilized by Bjerrum defects (Phys. Rev. Lett, in press). I will also show how surprisingly strong quantum nuclear effects can lead to hydrogen bond symmetrisation in certain ice overlayers on metal surfaces (Phys. Rev. Lett. 104, 066102 (2010)) and discuss the role of van der Waals dispersion forces in stabilizing such systems (Phys. Rev. Lett. 106, 026102 (2011))
This work has been carried out in collaboration mainly with Javier Carrasco, Xin-Zheng Li, Jiri Klimes, Karina Morgenstern, and Andrew Hodgson and is supported by the European Research Council (ERC), the EPSRC, and the EURYI scheme.