Kirkwood-Buff Integrals for Finite Volumes.
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.
†ICB, UMR 6303 CNRS, Université de Bourgogne, F-21078 Dijon, France.
Peter
P
Krüger
Sondre K
SK
Schnell
§Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.
Dick
D
Bedeaux
§Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway.
Signe
S
Kjelstrup
Thijs J H
TJ
Vlugt
†ICB, UMR 6303 CNRS, Université de Bourgogne, F-21078 Dijon, France.
Jean-Marc
JM
Simon
liquids; mixtures; molecular dynamics simulation; pair correlation functions; small systems; thermodynamic properties