Determination of partial molar volumes from free energy perturbation theory.

  title={Determination of partial molar volumes from free energy perturbation theory.},
  author={Jonah Z. Vilseck and Julian Tirado-Rives and William L. Jorgensen},
  journal={Physical chemistry chemical physics : PCCP},
  volume={17 13},
Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood-Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed… 
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