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, 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.
1. Chapter 1 Introduction to the connection between thermodynamics and statistical thermodynamics - p. 1 2. Chapter 2 Molecular distribution functions and thermodynamic quantities - p. 25 3. 2.1: The singlet distribution function in the canonical ensemble - p. 25 4. 2.2: The pair distribution function in the canonical ensemble - p. 32 5. 2.3: The pair correlation function - p. 34 6. 2.4: Some features of the pair correlation function - p. 37 7. 2.5: Molecular distribution functions in the grand ensemble - p. 40 8. 2.6: The pair potential of mean force - p. 42 9. 2.7: The pair correlation functions in mixtures - p. 43 10. 2.8: Thermodynamic quantities expressed in terms of molecular distribution functions - p. 46 11. Chapter 3 The Kirkwood–Buff theory and its inversion - p. 59 12. Chapter 4 Characterization of “ideal solutions” using the Kirkwood–Buff integrals - p. 81 13. Chapter 5 A few applications of the Kirkwood–Buff theory - p. 93 14. Chapter 6 Solute and solvent effects on chemical equilibria - p. 123 15. Chapter 7 Solvation, preferential solvation, and Kirkwood–Buff integrals - p. 131 16. Chapter 8 Application of the Kirkwood–Buff theory to solutions of biomolecules - p. 143 17. 8.1: Definitions, notations, and the source of difficulties in the application of the Kirkwood–Buff theory - p. 143 18. 8.2: Biopolymer solutions viewed as a mixture of conformers - p. 147 19. 8.3: Solvation of molecules with internal rotations - p. 149 20. 8.4: Application of the Kirkwood–Buff theory to some aspects of protein folding - p. 152 21. 8.5: Application of the Kirkwood–Buff theory to some aspects of self-assembly of proteins - p. 164 22. Appendix A Long-range behavior of the pair correlation function in liquids and liquid mixtures - p. 177 23. Appendix B An inequality due to the stability condition for the chemical equilibrium - p. 183 24. Index - p. 187
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, 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.
1. Chapter 1 Introduction to the connection between thermodynamics and statistical thermodynamics - p. 1 2. Chapter 2 Molecular distribution functions and thermodynamic quantities - p. 25 3. 2.1: The singlet distribution function in the canonical ensemble - p. 25 4. 2.2: The pair distribution function in the canonical ensemble - p. 32 5. 2.3: The pair correlation function - p. 34 6. 2.4: Some features of the pair correlation function - p. 37 7. 2.5: Molecular distribution functions in the grand ensemble - p. 40 8. 2.6: The pair potential of mean force - p. 42 9. 2.7: The pair correlation functions in mixtures - p. 43 10. 2.8: Thermodynamic quantities expressed in terms of molecular distribution functions - p. 46 11. Chapter 3 The Kirkwood–Buff theory and its inversion - p. 59 12. Chapter 4 Characterization of “ideal solutions” using the Kirkwood–Buff integrals - p. 81 13. Chapter 5 A few applications of the Kirkwood–Buff theory - p. 93 14. Chapter 6 Solute and solvent effects on chemical equilibria - p. 123 15. Chapter 7 Solvation, preferential solvation, and Kirkwood–Buff integrals - p. 131 16. Chapter 8 Application of the Kirkwood–Buff theory to solutions of biomolecules - p. 143 17. 8.1: Definitions, notations, and the source of difficulties in the application of the Kirkwood–Buff theory - p. 143 18. 8.2: Biopolymer solutions viewed as a mixture of conformers - p. 147 19. 8.3: Solvation of molecules with internal rotations - p. 149 20. 8.4: Application of the Kirkwood–Buff theory to some aspects of protein folding - p. 152 21. 8.5: Application of the Kirkwood–Buff theory to some aspects of self-assembly of proteins - p. 164 22. Appendix A Long-range behavior of the pair correlation function in liquids and liquid mixtures - p. 177 23. Appendix B An inequality due to the stability condition for the chemical equilibrium - p. 183 24. Index - p. 187
