Kirkwood-Buff integrals: From fluctuations in finite volumes to the thermodynamic limit

J. M. Simon; P. Krüger; S. K. Schnell; T. J.H. Vlugt; S. Kjelstrup; D. Bedeaux

doi:10.1063/5.0106162

Kirkwood-Buff integrals: From fluctuations in finite volumes to the thermodynamic limit

J. M. Simon^*, P. Krüger, S. K. Schnell, T. J.H. Vlugt, S. Kjelstrup, D. Bedeaux

^*Corresponding author for this work

Engineering Thermodynamics

Research output: Contribution to journal › Article › Scientific › peer-review

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Abstract

The Kirkwood-Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood-Buff integrals (KBIs), to particle number fluctuations and thereby to various macroscopic thermodynamic quantities such as the isothermal compressibility and partial molar volumes. Recently, the field has seen a strong revival with breakthroughs in the numerical computation of KBIs and applications to complex systems such as bio-molecules. One of the main emergent results is the possibility to use the finite volume KBIs as a tool to access finite volume thermodynamic quantities. The purpose of this Perspective is to shed new light on the latest developments and discuss future avenues.

Original language	English
Article number	130901
Number of pages	10
Journal	The Journal of chemical physics
Volume	157
Issue number	13
DOIs	https://doi.org/10.1063/5.0106162
Publication status	Published - 2022

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Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care
Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

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abstract = "The Kirkwood-Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood-Buff integrals (KBIs), to particle number fluctuations and thereby to various macroscopic thermodynamic quantities such as the isothermal compressibility and partial molar volumes. Recently, the field has seen a strong revival with breakthroughs in the numerical computation of KBIs and applications to complex systems such as bio-molecules. One of the main emergent results is the possibility to use the finite volume KBIs as a tool to access finite volume thermodynamic quantities. The purpose of this Perspective is to shed new light on the latest developments and discuss future avenues.",

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AU - Kjelstrup, S.

AU - Bedeaux, D.

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Kirkwood-Buff integrals: From fluctuations in finite volumes to the thermodynamic limit

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