Year: 2012
Type: article
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.
DOI: 10.1021/jz301992u
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
OpenAlex ID: W2332088872