Kirkwood–Buff Integrals for Finite Volumes
Péter KrügerICB, UMR 6303 CNRS, Université de Bourgogne, F-21078 Dijon, FranceSondre K. SchnellProcess & Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The NetherlandsDick BedeauxDepartment of Chemistry, Norwegian University of Science and Technology, Trondheim,
NorwaySigne KjelstrupDepartment of Chemistry, Norwegian University of Science and Technology, Trondheim,
NorwayThijs J. H. VlugtProcess & Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The NetherlandsJean-Marc SimonICB, UMR 6303 CNRS, Université de Bourgogne, F-21078 Dijon, France
2012en
ABI
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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Cited by 30 references
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