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SUMMARY:Computing absolute free energies of disordered structures by molec
 ular simulation - Prof Tanja Schilling (University of Luxembourg)
DTSTART:20100226T120000Z
DTEND:20100226T130000Z
UID:TALK21559@talks.cam.ac.uk
CONTACT:Dr Mark Miller
DESCRIPTION:We present a Monte Carlo simulation technique by which the fre
 e energy of disordered systems can be computed directly. It is based on th
 ermodynamic integration. The central idea is to construct an analytically 
 solvable reference system from a configuration which is representative for
  the state of interest. The method can be applied to lattice models (e.g.\
 , the Ising model) as well as off-lattice molecular models. We focus mainl
 y on the more challenging off-lattice case. We propose a Monte Carlo algor
 ithm\, by which the thermodynamic integration path can be sampled efficien
 tly. At the examples of the hard sphere liquid and a hard disk solid with 
 a defect we discuss several properties of the approach. In the second part
  of the talk we will present results on the phase diagram and slow dynamic
 s of suspensions of hard ellipsoids.
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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