Kirkwood-Buff integrals from molecular simulation

被引：55

作者：

Dawass, Noura ^{[1
]}

Kruger, Peter ^{[2
,3
]}

Schnell, Sondre K. ^{[5
]}

Simon, Jean-Marc ^{[4
]}

Vlugt, T. J. H. ^{[1
]}

机构：

[1] Delft Univ Technol, Proc & Energy Lab, Leeghwaterstr 39, NL-2628 CB Delft, Netherlands

[2] Chiba Univ, Grad Sch Engn, Chiba 2638522, Japan

[3] Chiba Univ, Mol Chirtal Res Ctr, Chiba 2638522, Japan

[4] Univ Bourgogne Franche Comte, UMR 6303 CNRS, ICB, F-21078 Dijon, France

[5] Norwegian Univ Sci & Technol, Dept Mat Sci & Engn, NTNU, N-7491 Trondheim, Norway

来源：

FLUID PHASE EQUILIBRIA | 2019年 / 486卷

关键词：

Kirkwood-Buff theory; Kirkwood-Buff integrals; Small system method; Solution theory; Molecular simulations; Density fluctuations; FICK DIFFUSION-COEFFICIENTS; PARTIAL MOLAR PROPERTIES; TERT-BUTYL ALCOHOL; X-RAY-SCATTERING; FORCE-FIELD; MONTE-CARLO; LIQUID-MIXTURES; CONCENTRATION FLUCTUATION; PREFERENTIAL SOLVATION; DYNAMICS SIMULATIONS;

D O I：

10.1016/j.fluid.2018.12.027

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density fluctuations in the grand-canonical ensemble. Various methods have been proposed to estimate KB integrals from molecular simulation. In this work, we review the available methods to compute KB integrals from molecular simulations of finite systems, and particular attention is paid to finite-size effects. We also review various applications of KB integrals computed from simulations. These applications demonstrate the importance of computing KB integrals for relating findings of molecular simulation to macroscopic thermodynamic properties of isotropic liquids. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：21 / 36

页数：16

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