Computing absolute free energies of disordered structures by molecular simulation

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• Dr Tanja Schilling (Department of Physics, University of Mainz)
• Friday 02 October 2009, 11:00-12:00
• Unilever Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact Dr Mark Miller.

CANCELLED DUE TO ILLNESS

We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic 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 mainly on the more challenging off-lattice case. We propose a Monte Carlo algorithm, by which the thermodynamic integration path can be sampled efficiently. 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 dynamics of suspensions of hard ellipsoids.

This talk is part of the Extra Theoretical Chemistry Seminars series.

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