Monday, November 5, 2007 - 1:55 PM
62e

Use Of The Gibbs Ensemble Monte Carlo Approach For The Calculation Of Gibbs Free Energies Of Transfer And Henry's Law Constants

J. Ilja Siepmann1, Jake L. Rafferty1, Kelly E. Anderson2, and Ling Zhang2. (1) University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, (2) Department of Chemistry, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431

The Gibbs ensemble Monte Carlo approach enables the precise determination of phase transfer properties and does not suffer from systematic sampling problems encountered in common free energy approaches. This talk will highlight applications to chromatographic systems and supercritical solvents.

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