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SUMMARY:Ab-initio simulation of water and its ions - Prof Michele Parinell
 o\, ETH Zurich
DTSTART:20120307T160000Z
DTEND:20120307T170000Z
UID:TALK36799@talks.cam.ac.uk
CONTACT:Leona Hope-Coles
DESCRIPTION:While extremely powerful atomistic simulation methods based on
  molecular dynamics rely heavily on the accuracy with which the interatomi
 c forces are described. This was traditionally done by resorting to empiri
 cal potentials.  While these potentials have proved to be extremely useful
  they are challenged to describe complex interactions or chemical processe
 s. During the last odd twenty-five years much progress has been done and a
 b-initio molecular dynamics in which the interatomic forces are calculated
  on the fly form accurate electronic structure calculation has become more
  and more a viable alternative to the standard approach. Ab-initio molecul
 ar dynamics circumvents the empirical construction of effective potential\
 , offers predictive power and give full access to the electronic propertie
 s. \n\nWe shall illustrate the power of this approach by discussing  its a
 pplication to a subtle and elusive systems as water. In addition we shall 
 show how water ions H+ and OH- diffuse and recombine in liquid water. Thes
 e processes are of course of great relevance in biology\, chemistry and el
 ectrochemistry. Diffusion of these species proceed via a sequence of bond-
 forming bond-breaking which requires use of the ab-initio approach. \n
LOCATION:Pippard Lecture Theatre\, Cavendish Laboratory\, Department of Ph
 ysics
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