UID:
almahu_9949628382202882
Format:
1 online resource (213 pages)
Edition:
First edition.
ISBN:
0-443-21916-8
Note:
Front Cover -- The Kirkwood-Buff Theory of Solutions -- Copyright Page -- Dedication -- Contents -- Preface -- 1 Molecular properties→thermodynamic quantities -- 2 Local properties→thermodynamic quantities -- 3 Thermodynamic quantities→local properties -- Acknowledgments -- List of abbreviations -- 1 Introduction to the connection between thermodynamics and statistical thermodynamics -- 1.1 Statistical thermodynamics and thermodynamics -- 1.2 The basic postulates of statistical thermodynamics -- 1.2.1 The first postulate -- average over time equals average over ensembles -- 1.2.2 The second postulate -- equal probability of all energy states of an isolated system -- 1.2.3 Boltzmann definition of entropy -- 1.3 The various ensembles and the structure of statistical thermodynamics -- 1.3.1 The isolated system -- the E, V, N ensemble -- 1.3.2 The isothermal-isochoric system -- the T, V, N ensemble -- 1.3.3 The isothermal-isobaric system -- the T, P, N ensemble -- 1.3.4 The open system -- the T, V, μ or the grand ensemble -- 1.3.5 The generalized "partition function" -- 1.3.6 Summary -- 1.4 Averages and fluctuations -- 1.5 The classical limit of statistical thermodynamics -- 1.6 Thermodynamics of ideal gases -- 1.6.1 Mixture of ideal gases -- 2 Molecular distribution functions and thermodynamic quantities -- 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 -- 2.4.1 Theoretical ideal gas -- 2.4.2 A real gas at very low density -- 2.4.3 The pair correlation function in liquids -- 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.
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2.8 Thermodynamic quantities expressed in terms of molecular distribution functions -- 2.8.1 Internal energy and molecular distribution functions -- 2.8.2 The pressure and molecular distribution functions -- 2.8.3 The chemical potential and molecular distribution functions -- 2.8.4 The entropy and molecular distribution functions -- 2.8.5 The compressibility equation -- 3 The Kirkwood-Buff theory and its inversion -- 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 -- 3.3.1 Two-component systems -- 3.3.2 Three-component systems -- 3.4 Some recent developments -- 3.5 Some concluding remarks -- 4 Characterization of "ideal solutions" using the Kirkwood-Buff integrals -- 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 -- 5 A few applications of the Kirkwood-Buff theory -- 5.1 The unusual negative temperature dependence of the molar volume of water -- 5.1.1 The Wada two-structure model for water -- 5.1.2 Application of an exact two-structure model -- 5.2 The outstanding large and negative entropy of solvation of inert solute in water -- 5.2.1 Introduction to aqueous solutions of inert gases -- 5.2.2 Early theories of aqueous solutions of inert gases -- 5.2.3 The facts and the main problem -- 5.2.4 Application of the mixture model approach to reformulating the problem -- 5.2.5 Formulation of the problem of stabilization of the structure of water within the mixture model approach -- 5.2.6 The application of the Kirkwood-Buff theory -- 5.3 Applications of the Kirkwood-Buff theory to systems at chemical equilibrium.
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5.3.1 The simplest case of an isomerization equilibrium -- 5.3.2 An isomerization equilibrium in a solvent -- 5.3.3 Dissociation equilibrium in a solvent -- 5.3.4 Completely dissociated solutes -- 5.3.5 Conclusion -- 6 Solute and solvent effects on chemical equilibria -- 6.1 Some simple examples -- 6.2 Generalization to multicomponent systems -- 6.3 Some limiting ideal solutions -- 6.3.1 The limit of ρs→0 and ρL and ρH are finite -- 6.3.2 The limit ρL,ρH→0, but ρs is finite -- 6.3.3 The symmetric ideal solution -- 7 Solvation, preferential solvation, and Kirkwood-Buff integrals -- 7.1 Solvation process and solvation thermodynamics -- 7.1.1 Solvation of a solute S in pure S -- 7.1.2 Solvation of a solute S in a DI solution in a solvent W -- 7.2 Preferential solvation and relative affinities -- 7.2.1 Definition of local composition and preferential solvation in liquid mixtures -- 7.2.2 Preferential solvation in three-component systems -- 7.2.3 Preferential solvation in two-component systems -- 8 Application of the Kirkwood-Buff theory to solutions of biomolecules -- 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 -- 8.4.1 Introduction to the protein folding problem -- 8.4.2 Le Chatelier's principle and the protein folding process -- 8.4.3 Pressure denaturation -- 8.4.4 Solute denaturation -- 8.4.5 Conclusion -- 8.5 Application of the Kirkwood-Buff theory to some aspects of self-assembly of proteins -- 8.5.1 Introduction to the problem of self-assembly of proteins -- 8.5.2 Le Chatelier principle formulated for the self-assembly of proteins -- 8.5.3 Temperature effect on self-assembly.
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8.5.4 Pressure effect on self-assembly -- 8.5.5 Solute effect on self-assembly -- 8.5.6 Conclusion -- 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 -- References -- Index -- Back Cover.
Additional Edition:
Print version: Ben-Naim, Arieh The Kirkwood-Buff Theory of Solutions San Diego : Elsevier Science & Technology,c2023 ISBN 9780443219153
Language:
English
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