Molecular Thermodynamics of Nonideal Fluids

Molecular Thermodynamics of Nonideal Fluids

1st Edition - January 6, 1988

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  • Author: Lloyd L. Lee
  • eBook ISBN: 9781483102115

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Description

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.

Table of Contents


  • 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

Product details

  • No. of pages: 510
  • Language: English
  • Copyright: © Butterworth-Heinemann 1988
  • Published: January 6, 1988
  • Imprint: Butterworth-Heinemann
  • eBook ISBN: 9781483102115

About the Author

Lloyd L. Lee

About the Editor

Howard Brenner

Affiliations and Expertise

Massachusetts Institute of Technology

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