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Kirkwood–Buff Integrals for Finite Volumes

by: Peter Krüger, Sondre K. Schnell, Dick Bedeaux, Signe Kjelstrup, Thijs J. H. Vlugt, Jean-Marc Simon
J. Phys. Chem. Lett. In The Journal of Physical Chemistry Letters, Vol. 4, No. 2. (22 December 2012), pp. 235-238, doi:10.1021/jz301992u  Key: citeulike:11870992

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Abstract

Exact expressions for finite-volume Kirkwood?Buff (KB) integrals are derived for hyperspheres in one, two, and three dimensions. These integrals scale linearly with inverse system size. From this, accurate estimates of KB integrals for infinite systems are obtained, and it is shown that they converge much better than the traditional expressions. We show that this approach is very suitable for the computation of KB integrals from molecular dynamics simulations, as we obtain KB integrals for open systems by simulating closed systems.


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