Calculating thermodynamic properties from fluctuations at small scales.

@article{Schnell2011CalculatingTP,
  title={Calculating thermodynamic properties from fluctuations at small scales.},
  author={Sondre K Schnell and Xin Liu and J. Simon and Andr{\'e} Bardow and Dick Bedeaux and Thijs J. H. Vlugt and Signe Kjelstrup},
  journal={The journal of physical chemistry. B},
  year={2011},
  volume={115 37},
  pages={10911-8}
}
We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties like the enthalpy density and the thermodynamic correction factor. For mixtures, the same formalism leads to a very convenient method to obtain so-called total correlation function integrals, also often referred to as Kirkwood-Buff integrals. Using finite size scaling, the properties obtained for small systems can be extrapolated to the… CONTINUE READING
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