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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.