6533b851fe1ef96bd12a9962

RESEARCH PRODUCT

Kirkwood-Buff Integrals for Finite Volumes.

Sondre K. SchnellDick BedeauxThijs J. H. VlugtSigne KjelstrupSigne KjelstrupPeter KrügerJean-marc Simon

subject

Order of integration (calculus)Theoretical computer scienceInverse systemScale (ratio)Computer scienceComputationSlater integralsMathematical analysisInfinite systemsSmall systemsGeneral Materials SciencePhysical and Theoretical Chemistry

description

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.

yearjournalcountryeditionlanguage
2012-12-28The journal of physical chemistry letters
10.1021/jz301992uhttps://pubmed.ncbi.nlm.nih.gov/26283427