Kirkwood-Buff integrals

From fluctuations in finite volumes to the thermodynamic limit

Journal article (2022)

Authors

J. M. Simon Université de Franche Comté
P. Krüger Chiba University
S. K. Schnell Norwegian University of Science and Technology (NTNU)
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Signe Kjelstrup Norwegian University of Science and Technology (NTNU)
D. Bedeaux Norwegian University of Science and Technology (NTNU)
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2022 J. M. Simon, P. Krüger, S. K. Schnell, T.J.H. Vlugt, S. Kjelstrup, D. Bedeaux
DOI: https://doi.org/10.1063/5.0106162
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Published Date

2022

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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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