Congratulations to Jean-Marc Simon, Peter Krüger, Sondre Schnell, Thijs Vlugt, Signe Kjelstrup and Dick Bedeaux! Their publication on “Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit” has been selected as a 2022 Editors’ Choice article by The Journal of Chemical Physics. The 2022 JCP Editors’ Choice collection contains 80 articles selected by the editors as the most innovative and influential articles of 2022.
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.
