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SUMMARY:Structure and dynamics of water-solid interfaces - Prof. Angelos M
 ichaelides\, London Centre for Theory and Simulation of Materials
DTSTART:20111020T131500Z
DTEND:20111020T141500Z
UID:TALK32774@talks.cam.ac.uk
CONTACT:Dr G Moller
DESCRIPTION:Some of our work in which surprisingly strong quantum nuclear 
 effects are predicted in\nadsorbed water overlayers will be discussed. I w
 ill show how zero point motion and quantum\ntunneling can lead to hydrogen
  bond symmetrisation in certain ice overlayers on metal\nsurfaces (PRL 104
 \, 066102 (2010)) and structures resembling the superionic ice X phase\nof
  water are predicted. Also the very general role of quantum nuclear effect
 s in altering\nhydrogen bond lengths and strengths will be discussed (PNAS
  106\, 6369 (2011)). Time\npermitting our recent work on the development o
 f improved van der Waals functionals for\nDFT (JPCM 22\, 022201 (2010)\; P
 RB 83\, 195131(2011)) will be discussed as well as our\nrecent suggestion 
 that the surface of crystalline ice behaves like an amorphous material\n(N
 ature Mater 10\, 794 (2011)).\n\nThis work has been carried out in collabo
 ration mainly with Xin-Zheng\, Brent Walker\, and\nBen Slater and is suppo
 rted by the European Research Council (ERC)\, the EPSRC\, and the\nEURYI s
 cheme.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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