Molecular theory of solutions /

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- ;This book presents new and updated developments in the molecular theory of mixtures and solutions. It is based on the theory of Kirkwood and Buff which was published more than fifty years ago. This theory has been dormant for almost two decades. It has.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Ben-Naim, Arieh, 1934-
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Oxford : Oxford University Press, 2006.
Temas:
Solution (Chemistry)
Molecular theory.
Solutions
Solutions (Chimie)
Théorie moléculaire.
solution.
SCIENCE > Chemistry > Physical & Theoretical.
Molecular theory
Gemisch
Lösung > Chemie
Molekültheorie
Solucions (Química)
Teoria molecular.
Lösung.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • List of abbreviations
  • 1 Introduction
  • 1.1 Notation regarding the microscopic description of the system
  • 1.2 The fundamental relations between statistical thermodynamics and thermodynamics
  • 1.3 Fluctuations and stability
  • 1.4 The classical limit of statistical thermodynamics
  • 1.5 The ideal gas and small deviation from ideality
  • 1.6 Suggested references on general thermodynamics and statistical mechanics
  • 2 Molecular distribution functions
  • 2.1 The singlet distribution function
  • 2.2 The pair distribution function
  • 2.3 The pair correlation function
  • 2.4 Conditional probability and conditional density
  • 2.5 Some general features of the radial distribution function
  • 2.5.1 Theoretical ideal gas
  • 2.5.2 Very dilute gas
  • 2.5.3 Slightly dense gas
  • 2.5.4 Lennard-Jones particles at moderately high densities
  • 2.6 Molecular distribution functions in the grand canonical ensemble
  • 2.7 Generalized molecular distribution functions
  • 2.7.1 The singlet generalized molecular distribution function
  • 2.7.2 Coordination number
  • 2.7.3 Binding energy
  • 2.7.4 Volume of the Voronoi polyhedron
  • 2.7.5 Combination of properties
  • 2.8 Potential of mean force
  • 2.9 Molecular distribution functions in mixtures
  • 2.10 Potential of mean force in mixtures.
  • 3 Thermodynamic quantities expressed in terms of molecular distribution functions
  • 3.1 Average values of pairwise quantities
  • 3.2 Internal energy
  • 3.3 The pressure equation
  • 3.4 The chemical potential
  • 3.4.1 Introduction
  • 3.4.2 Insertion of one particle into the system
  • 3.4.3 Continuous coupling of the binding energy
  • 3.4.4 Insertion of a particle at a fixed position: The pseudo-chemical potential
  • 3.4.5 Building up the density of the system
  • 3.4.6 Some generalizations
  • 3.4.7 First-order expansion of the coupling work
  • 3.5 The compressibility equation
  • 3.6 Relations between thermodynamic quantities and generalized molecular distribution functions
  • 4 The Kirkwood-Buff theory of solutions
  • 4.1 Introduction
  • 4.2 General derivation of the Kirkwood-Buff theory
  • 4.3 Two-component systems
  • 4.4 Inversion of the Kirkwood-Buff theory
  • 4.5 Three-component systems
  • 4.6 Dilute system of S in A and B
  • 4.7 Application of the KB theory to electrolyte solutions
  • 5 Ideal solutions
  • 5.1 Ideal-gas mixtures
  • 5.2 Symmetrical ideal solutions
  • 5.2.1 Very similar components: A sufficient condition for SI solutions
  • 5.2.2 Similar components: A necessary and sufficient condition for SI solutions
  • 5.3 Dilute ideal solutions
  • 5.4 Summary.
  • 6 Deviations from ideal solutions
  • 6.1 Deviations from ideal-gas mixtures
  • 6.2 Deviations from SI Behavior
  • 6.3 Deviations from dilute ideal solutions
  • 6.4 Explicit expressions for the deviations from IG, SI, and DI behavior
  • 6.4.1 First-order deviations from ideal-gas mixtures
  • 6.4.2 One-dimensional model for mixtures of hard "spheres"
  • 6.5 The McMillan-Mayer theory of solutions
  • 6.6 Stability condition and miscibility based on first-order deviations from SI solutions
  • 6.7 Analysis of the stability condition based on the Kirkwood-Buff theory
  • 6.8 The temperature dependence of the region of instability: Upper and lower critical solution temperatures
  • 7 Solvation thermodynamics.
  • 7.1 Why do we need solvation thermodynamics?
  • 7.2 Definition of the solvation process and corresponding solvation thermodynamics
  • 7.3 Extracting the thermodynamic quantities of solvation from experimental data
  • 7.4 Conventional standard Gibbs energy of solution and the solvation Gibbs energy
  • 7.5 Other thermodynamic quantities of solvation
  • 7.5.1 Entropy
  • 7.5.2 Enthalpy
  • 7.5.3 Volume 213
  • 7.6 Further relationships between solvation thermodynamics and thermodynamic data
  • 7.6.1 Very dilute solutions of s in l
  • 7.6.2 Concentrated solutions
  • 7.6.3 Pure liquids
  • 7.7 Stepwise solvation processes
  • 7.7.1 Stepwise coupling of the hard and soft part of the of the potential
  • 7.7.2 Stepwise coupling of groups in a molecule
  • 7.7.3 Conditional solvation and the pair correlation function
  • 7.8 Solvation of a molecule having internal rotational degrees of freedom
  • 7.9 Solvation of completely dissociable solutes
  • 7.10 Solvation in water: Probing into the structure of water
  • 7.10.1 Definition of the structure of water
  • 7.10.2 General relations between solvation thermodynamics and the structure of water
  • 7.10.3 Isotope effect on solvation Helmholtz energy and structural aspects of aqueous solutions
  • 7.11 Solvation and solubility of globular proteins.
  • 8 Local composition and preferential solvation
  • 8.1 Introduction
  • 8.2 Definitions of the local composition and the preferential solvation
  • 8.3 Preferential solvation in three-component systems
  • 8.4 Local composition and preferential solvation in two-component systems
  • 8.5 Local composition and preferential solvation in electrolyte solutions
  • 8.6 Preferential solvation of biomolecules
  • 8.7 Some illustrative examples
  • 8.7.1 Lennard-Jones particles having the same e but different diameter s
  • 8.7.2 Lennard-Jones particles with the same s but with different e
  • 8.7.3 The systems of argon-krypton and krypton-xenon
  • 8.7.4 Mixtures of water and alcohols
  • 8.7.5 Mixtures of Water: 1,2 ethanediol and water-glycerol
  • 8.7.6 Mixture of water and acetone
  • 8.7.7 Aqueous mixtures of 1-propanol and 2-propanol
  • Appendices
  • Appendix A: A brief summary of some useful thermodynamic relations
  • Appendix B: Functional derivative and functional Taylor expansion
  • Appendix C: The Ornstein-Zernike relation
  • Appendix D: The Percus-Yevick integral equation
  • Appendix E: Numerical solution of the Percus-Yevick equation
  • Appendix F: Local density fluctuations
  • Appendix G: The long-range behavior of the pair correlation function.
  • Appendix H: Thermodynamics of mixing and assimilation in ideal-gas systems
  • Appendix I: Mixing and assimilation in systems with interacting particles
  • Appendix J: Delocalization process, communal entropy and assimilation
  • Appendix K: A simplified expression for the derivative of the chemical potential
  • Appendix L: On the first-order deviations from SI solutions
  • Appendix M: Lattice model for ideal and regular solutions
  • Appendix N: Elements of the scaled particle theory
  • Appendix O: Solvation volume of pure component
  • Appendix P: Deviations from SI solutions expressed in terms of rdAB and in terms of ra/ra⁰.

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