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The Kirkwood-Buff Theory of Solutions
With Selected Applications to Solvation and Proteins
- 1st Edition - October 1, 2023
- Author: Arieh Ben-Naim
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 2 1 9 1 5 - 3
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 2 1 9 1 6 - 0
The Kirkwood-Buff Theory of Solutions: With Selected Applications to Solvation and Proteins presents the Kirkwood-Buff (KB) Theory of solution in a simple and didactic manner, m… Read more
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Request a sales quoteThe Kirkwood-Buff Theory of Solutions: With Selected Applications to Solvation and Proteins presents the Kirkwood-Buff (KB) Theory of solution in a simple and didactic manner, making it understandable to those with minimal background in thermodynamics. Aside from the fact that the KB Theory may be the most important and useful theory of solutions, it is also the most general theory that can be applied to all possible solutions, including aqueous solutions of proteins and nucleic acids. Introductory chapters give readers grounding in the necessary chemical thermodynamics and statistical mechanics, but then move to a systematic derivation of Kirkwood-Buff theory and its inversion.
Originally published in 1951, the KB theory was dormant for over 20 years. It became extremely useful after the publication of the "Inversion of the KB theory" by the author Arieh Ben-Naim in 1978. The book explains all necessary concepts in statistical mechanics featured in the theory in a simple and intuitive way. Researchers will find the theory useful in solving any problem in mixtures or solutions in any phase. Some examples of applications of the KB theory, to water, aqueous solutions, protein folding, and self-association of proteins, are provided in the book.
- Presents an authoritative accounting of the Kirkwood-Buff (KB) Theory of solution as well as the derivation of the inversion of the Kirkwood-Buff Theory
- Provides a grounding in the necessary chemical thermodynamics and statistical mechanics
- Features useful examples of the applications of KB Theory to water, aqueous solutions, protein folding, and self-association of proteins
- Written by world-renowned expert Arieh Ben-Naim, who himself developed the "inversion" of Kirkwood-Buff theory
Advanced undergraduate and graduate-level students in physical chemistry, chemical engineering, and chemical physics. It will also appeal to academic and industrial researchers seeking to acquire a molecular-level understanding of the thermodynamic properties of solutions and soft matter systems. Students and researchers in the adjacent fields of materials science, biophysical chemistry, biochemistry, and molecular biology
- Cover image
- Title page
- Table of Contents
- Copyright
- Dedication
- Preface
- 1 Molecular properties → thermodynamic quantities
- 2 Local properties → thermodynamic quantities
- 3 Thermodynamic quantities → local properties
- Acknowledgments
- List of abbreviations
- Chapter 1. Introduction to the connection between thermodynamics and statistical thermodynamics
- Abstract
- 1.1 Statistical thermodynamics and thermodynamics
- 1.2 The basic postulates of statistical thermodynamics
- 1.3 The various ensembles and the structure of statistical thermodynamics
- 1.4 Averages and fluctuations
- 1.5 The classical limit of statistical thermodynamics
- 1.6 Thermodynamics of ideal gases
- Chapter 2. Molecular distribution functions and thermodynamic quantities
- Abstract
- 2.1 The singlet distribution function in the canonical ensemble
- 2.2 The pair distribution function in the canonical ensemble
- 2.3 The pair correlation function
- 2.4 Some features of the pair correlation function
- 2.5 Molecular distribution functions in the grand ensemble
- 2.6 The pair potential of mean force
- 2.7 The pair correlation functions in mixtures
- 2.8 Thermodynamic quantities expressed in terms of molecular distribution functions
- Chapter 3. The Kirkwood–Buff theory and its inversion
- Abstract
- 3.1 The relationship between the KBI and the cross fluctuations in the grand ensemble
- 3.2 The relationship between thermodynamic quantities and the Kirkwood–Buff integrals
- 3.3 Inversion of the Kirkwood–Buff Theory
- 3.4 Some recent developments
- 3.5 Some concluding remarks
- Chapter 4. Characterization of “ideal solutions” using the Kirkwood–Buff integrals
- Abstract
- 4.1 Ideal gas mixtures
- 4.2 Symmetrical ideal solutions
- 4.3 Dilute ideal solutions
- 4.4 Small deviation from ideal solutions
- 4.5 Some examples of SI solutions
- Chapter 5. A few applications of the Kirkwood–Buff theory
- Abstract
- 5.1 The unusual negative temperature dependence of the molar volume of water
- 5.2 The outstanding large and negative entropy of solvation of inert solute in water
- 5.3 Applications of the Kirkwood–Buff theory to systems at chemical equilibrium
- Chapter 6. Solute and solvent effects on chemical equilibria
- Abstract
- 6.1 Some simple examples
- 6.2 Generalization to multicomponent systems
- 6.3 Some limiting ideal solutions
- Chapter 7. Solvation, preferential solvation, and Kirkwood–Buff integrals
- Abstract
- 7.1 Solvation process and solvation thermodynamics
- 7.2 Preferential solvation and relative affinities
- Chapter 8. Application of the Kirkwood–Buff theory to solutions of biomolecules
- Abstract
- 8.1 Definitions, notations, and the source of difficulties in the application of the Kirkwood–Buff theory
- 8.2 Biopolymer solutions viewed as a mixture of conformers
- 8.3 Solvation of molecules with internal rotations
- 8.4 Application of the Kirkwood–Buff theory to some aspects of protein folding
- 8.5 Application of the Kirkwood–Buff theory to some aspects of self-assembly of proteins
- Appendix A. Long-range behavior of the pair correlation function in liquids and liquid mixtures
- A.1 The ideal-gas case
- A.2 The case of a pure liquid
- A.3 The case of mixture of two components
- Appendix B. An inequality due to the stability condition for the chemical equilibrium
- Index
- No. of pages: 240
- Language: English
- Edition: 1
- Published: October 1, 2023
- Imprint: Elsevier Science
- Paperback ISBN: 9780443219153
- eBook ISBN: 9780443219160
AB
Arieh Ben-Naim
Arieh Ben-Naim is Emeritus Professor of physical chemistry who retired in 2003 from the Department of Chemistry, Hebrew University of Jerusalem, Israel. He has made major contributions over 40 years to the theory of the structure of water, aqueous solutions, and hydrophobic-hydrophilic interactions. He is mainly concerned with theoretical and experimental aspects of the general theory of liquids and solutions. In recent years, he has advocated the use of information theory to better understand and advance statistical mechanics and thermodynamics. He has authored more than 230 journal papers and 30 books
Affiliations and expertise
Professor Emeritus, Department of Physical Chemistry, The Institute of Chemistry, Hebrew University of Jerusalem, IsraelRead The Kirkwood-Buff Theory of Solutions on ScienceDirect