Convergence of Kirkwood-Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations.

Abstract

The computation of Kirkwood-Buff integrals (KBIs) using molecular simulations of closed systems is challenging due to finite system-size effects. One of the problems involves the incorrect asymptotic behavior of the radial distribution function. Corrections to rectify such effects have been proposed in the literature. This study reports a systematic… (More)
DOI: 10.1021/acs.jpcb.7b11831

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Cite this paper

@article{Milzetti2018ConvergenceOK, title={Convergence of Kirkwood-Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations.}, author={Jasmin Milzetti and Divya Nayar and Nico F A van der Vegt}, journal={The journal of physical chemistry. B}, year={2018} }