Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR-6303 CNRS - Université de Bourgogne Franche-Comté, F-21078 Dijon, France.
Graduate School of Science and Engineering, Molecular Chirality Research Center, Chiba University, Chiba 263-8522, Japan.
J Chem Phys. 2022 Oct 7;157(13):130901. doi: 10.1063/5.0106162.
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.
柯克伍德-布夫理论是液体和溶液统计力学的基石。它将径向分布函数的体积积分，即所谓的柯克伍德-布夫积分（KBIs），与粒子数波动联系起来，从而与各种宏观热力学量相关，如等压压缩系数和偏摩尔体积。最近，随着 KBIs 的数值计算的突破以及在生物分子等复杂系统中的应用，该领域出现了强劲的复兴。主要的新兴结果之一是将有限体积 KBIs 用作获取有限体积热力学量的工具。本观点的目的是为最新的发展提供新的视角，并讨论未来的方向。
