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SUMMARY:Unravelling the Mysteries of the Water-Solid Interface with Statis
 tical Mechanics and Ab Initio Simulations - Angelos Michaelides\, Universi
 ty College London
DTSTART:20170216T141500Z
DTEND:20170216T151500Z
UID:TALK69509@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:There are few molecules\, if any\, more important than water. 
 Yet remarkably little is known about how it interacts with solid surfaces\
 , particularly at the all important atomic-level. This is true despite wid
 espread general interest and compelling environmental and economic incenti
 ves. For example\, water-solid interactions play a crucial role in the act
 ivity of fuel cells\, the chemistry of the atmosphere\, global warming\, c
 orrosion\, catalysis\, the operation of membranes\, and so on. In this tal
 k I will discuss some of our recent work in which we have been using class
 ical and quantum molecular dynamics approaches as well as advanced electro
 nic structure methods to better understand the structural and dynamical pr
 operties of water-solid interfaces. This will include work focused on unde
 rstanding the formation of ice [1-2]\, confined water in nanocapiliaries [
 3-4]\, and water diffusion and friction [5-7].\n\n\n1. M. Fitzner\, G. C. 
 Sosso\, S. J. Cox and A. Michaelides\, J. Am. Chem. Soc. 137\, 13658 (2015
 ) 2. A. Kiselev et al.\, Science (in press)\n3. J. Chen\, G. Schusteritsch
 \, C. J. Pickard\, C. G. Salzmann and A. Michaelides\, Phys. Rev. Lett. 11
 6\, 025501 (2016) \n4. J. Chen et  al.\, Phys Rev. B (in press)\n5. G. Toc
 ci\, L. Joly and A. Michaelides\, Nano Lett. 14\, 6872 (2014) \n6. M. Ma\,
  G. Tocci\, A. Michaelides and G. Aeppli\, Nature Materials 15\, 66 (2016)
  \n7. L. Joly\, G. Tocci\, S. Merabia\, and A. Michaelides\, J. Phys. Chem
 . Lett. 7\, 1381 (2016) 
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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