Molecular Thermodynamics of Nonideal Fluids serves as an introductory presentation for engineers to the concepts and principles behind and the advances in molecular thermodynamics of nonideal fluids.
The book covers related topics such as the laws of thermodynamics; entropy; its ensembles; the different properties of the ideal gas; and the structure of liquids. Also covered in the book are topics such as integral equation theories; theories for polar fluids; solution thermodynamics; and molecular dynamics.
The text is recommended for engineers who would like to be familiarized with the concepts of molecular thermodynamics in their field, as well as physicists who would like to teach engineers the importance of molecular thermodynamics in the field of engineering.

Contenu

Contents
Preface
Chapter I. Introduction
1.1. The N-Body System
1.2. The Hamiltonian and the Pair Potentials
1.3. The Phase Space
1.4. The Equations of Motion
1.5. Quantum Mechanics
Chapter II. The Statistical Ensembles
II.l. Review of Thermodynamics
II.2. The Information Entropy
II.3. A Distribution Game
II.4. Gibbs Ensembles
II.5. The Canonical Ensemble
II.6. Comments on the First Law of Thermodynamics
II.7. The Grand Canonical Ensemble
II.8. The Microcanonical Ensemble
II.9. The Isothermal-Isobaric Ensemble
Chapter III. The Ideal Gas
III.1 Monatomic Molecules
III.2. Alternative Derivation
III.3. Diatomic Molecules: Rotation
III.4. Diatomic Molecules: Vibration
III.5. Polyatomic Molecules
III.6. Calculation of Ideal-Gas Heat Capacity
III.7. Ideal-Gas Mixtures
III.8. Properties of Mixing
Chapter IV. The Structure of Liquids
IV.l. A Probabilistic Description
IV.2. The n-Body Distribution Functions in Canonical Ensemble: Monatomic Fluids
IV.3. Properties of Distribution Functions
IV.4. Other Correlation Functions
IV.5. The Meaning of g (2)(r)
IV.6. The n-Body Distribution Functions in Grand Canonical Ensemble: Monatomic Fluids
IV.7. The Correlation Functions for Molecular Fluids: The Spherical Harmonic Expansions
IV.8. The Correlation Functions for Molecular Fluids: The Site-Site Correlation Functions
Chapter V. Microthermodynamics
V.l. The Internal Energy
V.2. The Virial Pressure
V.3. The Virial (Cluster) Coefficients
V.4. The Isothermal Compressibility
V.5. The Inverse Isothermal Compressibility
V.6. Chemical Potential
V.7. The Potential Distribution Theorem
V.8. Helmholtz Free Energy
V.9. The Hiroike Consistency
V.10. The Pressure Consistency Conditions
V.l1. The Cluster Series of the RDF
V.12. Thermodynamic Properties of Molecular Fluids
V.13. Approximations for High-Order Correlation Functions
Chapter VI. Integral Equation Theories
VI.1. The Percus-Yevick Generating Functional
VI.2. Bipolar Coordinates
VI.3. Numerical Techniques
VI.4 The Hypemetted Chain Equation
VI.5. BBGKY Hierarchy and the YBG Equation
VI.6. The Kirkwood Equation
VI.7. The Mean Spherical Approximation
VI.8. Numerical Results for Model Potentials
VI.9. Thermodynamic Relations from Integral Equations
VI.10. Equations for Mixtures
VI.11. Second-Order Theories
Chapter VII. Theories for Polar Fluids
VII.l. The Integral Equations for Polar Fluids: MSA for Dipolar Spheres
VII.2. The LHNC and QHNC Equations
VII.3. Applications of the LHNC and the QHNC to Hard Spheres with Embedded Dipoles and Quadrupoles
VII.4. Structure and Thermodynamics of Polar Fluids
Chapter VIII. Hard Spheres and Hard-Core Fluuids
VIII.l. The Hard-Sphere Potential
VIII.2. The Hard Rods in One Dimension
VIII.3. The Hard Disks in Two Dimensions
VIII.4. Hard Spheres: The PY Results
VIII.5. Simulation Results for Hard Spheres
VIII.6. Hard Sphere Mixtures
VIII.7. Analytical Construction of the RDF for Hard Spheres
VIII.8. Hard Convex Bodies: The Scaled Particle Theory
VIII.9. Hard Convex Bodies: Simulation Results
VIII.1O. The Interaction Site Model for Fused Hard Spheres
VIII.ll. Hard Dumbbells
Chapter IX. The Lennard-Jones Fluid
IX.l. The Lennard-Jones Potential
IX.2. Thermodynamic Properties
IX.3. Distribution Functions
IX.4. Mixtures of LJ Molecules
IX.5. The Significance of the LJ Potential for Real Gases
Chapter X. Solution Thermodynamics
X.l. Van der Waals n-Fluid Theories
X.2. Application to Hard-Sphere Mixtures
X.3. Application to Lennard-Jones Mixtures
X.4. The Lattice Gas Model of Mixtures
X.5. A Liquid Theory of Local Compositions
X.6. Distribution of Nearest Neighbors
X.7. Application to the Equations of State of Mixtures
Chapter XI. The Perturbation Theories
XI.1. The Isotropic Fluids
XI.2. Polar and Multipolar Fluids
XI.3. Applications to Polar Fluids
XI.4. The Perturbation Theories for Correlation Functions
XI.5. The Method of Functional Expansions
Chapter XII. Electrolyte Solutions
XII.l. Review of Electrostatics
XII.2. The McMillan-Mayer Theory of Solutions
XII.3. The Debye-Hlickel Theory
XII.4. Derivation from Statistical Mechanics
XII.5. Mean Spherical Approximation in the Restricted Primitive Model
XII.6. Mean Spherical Approximation in the Primitive Model
XII.7. Hypernetted Chain Equation
XII.8. Simulation Results
Chapter XIII. Molecular Dynamics
XIII.l. Time Averages and Ensemble Averages: Ergodicity
XIII.2. Equations of Motion
XIII.3. Algorithms of Molecular Dynamics
XIII.4. Formulas for Equilibrium Properties
XIII.5. Calculation of Transport Properties
XIII.6. Techniques of Computer Simulation
XIII.7. Simulation in Isothermal Ensemble: The Nose Method
Chapter XIV. Interaction Site Models for Polyatomics
XIV.l. The Site-Site Potentials
XIV.2. Transformation of Coordinates
XTV.3. Thermodynamic Properties
XIV.4. The Ornstein-Zernike Relation Generalized
XIV.5. Reference Interaction Site Theories
XIV.6. The Soft ISM
XIV.7. The BBGKY Hierarchy for Polyatomics
XIV.8. Modifications of RISM
Chapter XV. Adsorption: The Solid-Fluid Interface
XV.l. The Surface Potentials
XV.2. Interfacial Thermodynamics
XV.3. The Lattice Gas Models
XV.4. Adsorption of Hard Spheres on a Hard Wall
XV.5. Adsorption of Lennard-Jones Molecules
XV.6. Integral Equation Theories
XV.7. Density Functional Approach
Appendix A. Intermolecular Potentials
Appendix B. Gillan's Method of Solution for Integral Equations
Appendix C. Molecular Dynamics Program in the N-V-E Ensemble
Appendix D. Bibliography
Index