Size and shape dependence of finite-volume Kirkwood-Buff integrals.

@article{Krger2018SizeAS,
  title={Size and shape dependence of finite-volume Kirkwood-Buff integrals.},
  author={Peter Kr{\"u}ger and Thijs J. H. Vlugt},
  journal={Physical review. E},
  year={2018},
  volume={97 5-1},
  pages={
          051301
        }
}
Analytic relations are derived for finite-volume integrals over the pair correlation function of a fluid, the so-called Kirkwood-Buff integrals. Closed-form expressions are obtained for cubes and cuboids, the system shapes commonly employed in molecular simulations. When finite-volume Kirkwood-Buff integrals are expanded over an inverse system size, the leading term depends on shape only through the surface area-to-volume ratio. This conjecture is proved for arbitrary shapes and a general… CONTINUE READING

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