Lee / Brenner Molecular Thermodynamics of Nonideal Fluids

1. Auflage 2016
ISBN: 978-1-4831-0211-5
Verlag: Elsevier Science & Techn.
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, 510 Seiten, Web PDF

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.

Autoren/Hrsg.

Lee, Lloyd L.

Brenner, Howard

Inhaltsverzeichnis

1;Front Cover;1
2;Molecular Thermodynamics of Nonideal Fluids;4
3;Copyright Page;5
4;Table of Contents;6
5;Preface;10
6;CHAPTER I. INTRODUCTION;12
6.1;1.1. The N-Body System;12
6.2;1.2. The Hamiltonian and the Pair Potentials;13
6.3;1.3. The Phase Space;17
6.4;1.4. The Equations of Motion;19
6.5;1.5. Quantum Mechanics;21
7;CHAPTER II. THE STATISTICAL ENSEMBLES;26
7.1;II.l. Review of Thermodynamics;26
7.2;II.2. The Information Entropy;28
7.3;II.3. A Distribution Game;29
7.4;II.4. Gibbs Ensembles;32
7.5;II.5. The Canonical Ensemble;33
7.6;II.6. Comments on the First Law of Thermodynamics;37
7.7;II.7. The Grand Canonical Ensemble;38
7.8;II.8. The Microcanonical Ensemble;42
7.9;II.9. The Isothermal-Isobaric Ensemble;42
8;CHAPTER III. THE IDEAL GAS;48
8.1;III.1. Monatomic Molecules;48
8.2;III.2. Alternative Derivation;51
8.3;III.3. Diatomic Molecules: Rotation;52
8.4;III.4. Diatomic Molecules: Vibration;55
8.5;III.4. Diatomic Molecules: Vibration;56
8.6;III.5. Polyatomic Molecules;56
8.7;III.6. Calculation of Ideal-Gas Heat Capacity;59
8.8;III.7. Ideal-Gas Mixtures;61
8.9;III.8. Properties of Mixing;63
9;CHAPTER IV. THE STRUCTURE OF LIQUIDS;68
9.1;IV.1. A Probabilistic Description;68
9.2;IV.2. The n-Body Distribution Functions in Canonical Ensemble: Monatomic Fluids;69
9.3;IV.3. Properties of Distribution Functions;72
9.4;IV.4. Other Correlation Functions;78
9.5;IV.5. The Meaning of g(2)(r);81
9.6;IV.6. The n-Body Distribution Functions in Grand Canonical Ensemble: Monatomic Fluids;83
9.7;IV.7. The Correlation Functions for Molecular Fluids:The Spherical Harmonic Expansions;89
9.8;IV.8. The Correlation Functions for Molecular Fluids: The Site-Site Correlation Functions;95
10;CHAPTER V. MICROTHERMODYNAMICS;106
10.1;V.l. The Internal Energy;106
10.2;V.2. The Virial Pressure;108
10.3;V.3. The Virial (Cluster) Coefficients;110
10.4;V.4. The Isothermal Compressibility;116
10.5;V.5. The Inverse Isothermal Compressibility;118
10.6;V.6. Chemical Potential;120
10.7;V.7. The Potential Distribution Theorem;121
10.8;V.8. Helmholtz Free Energy;127
10.9;V.9. The Hiroike Consistency;128
10.10;V. 10. The Pressure Consistency Conditions;130
10.11;V.11. The Cluster Series of the RDF;131
10.12;V.12. Thermodynamic Properties of Molecular Fluids;135
10.13;V.13. Approximations for High-Order Correlation Functions;138
11;CHAPTER VI. INTEGRAL EQUATION THEORIES;144
11.1;VI.1. The Percus-Yevick Generating Functional;146
11.2;VI.2. Bipolar Coordinates;150
11.3;VI.3. Numerical Techniques;153
11.4;VI.4. The Hypemetted Chain Equation;164
11.5;VI.5. BBGKY Hierarchy and the YBG Equation;166
11.6;VI.6. The Kirkwood Equation;173
11.7;VI.7. The Mean Spherical Approximation;174
11.8;VI.8. Numerical Results for Model Potentials;175
11.9;VI.9. Thermodynamic Relations from Integral Equations;183
11.10;VI.10. Equations for Mixtures;186
11.11;VI.11. Second-Order Theories;189
12;CHAPTER VII. THEORIES FOR POLAR FLUIDS;196
12.1;VII.1. The Integral Equations for Polar Fluids: MSA for Dipolar Spheres;196
12.2;VII.2. The LHNC and QHNC Equations;202
12.3;VII.3. Applications of the LHNC and the QHNC to Hard Spheres with Embedded Dipoles and Quadrupoles;203
12.4;VII.4. Structure and Thermodynamics of Polar Fluids;208
13;CHAPTER VIII. HARD SPHERES AND HARD-CORE FLUIDS;220
13.1;VIII.1. The Hard-Sphere Potential;220
13.2;VIII.2. The Hard Rods in One Dimension;221
13.3;VIII.3. The Hard Disks in Two Dimensions;223
13.4;VIII.4. Hard Spheres: The PY Results;225
13.5;VIII.5. Simulation Results for Hard Spheres;228
13.6;VIII.6. Hard Sphere Mixtures;229
13.7;VIII.7. Analytical Construction of the RDF for Hard Spheres;234
13.8;VIII.8. Hard Convex Bodies: The Scaled Particle Theory;237
13.9;VIII.9. Hard Convex Bodies: Simulation Results;239
13.10;VIII.10. The Interaction Site Model for Fused Hard Spheres;240
13.11;VIII.11. Hard Dumbbells;243
14;CHAPTER IX. THE LENNARD-JONES FLUID;256
14.1;IX.1. The Lennard-Jones Potential;256
14.2;IX.2. Thermodynamic Properties;257
14.3;IX.3. Distribution Functions;261
14.4;IX.4. Mixtures of LJ Molecules;266
14.5;IX.5. The Significance of the LJ Potential for Real Gases;268
15;CHAPTER X. SOLUTION THERMODYNAMICS;274
15.1;X.1. Van der Waals n-Fluid Theories;275
15.2;X.2. Application to Hard-Sphere Mixtures;278
15.3;X.3. Application to Lennard-Jones Mixtures;280
15.4;X.4. The Lattice Gas Model of Mixtures;281
15.5;X.5. A Liquid Theory of Local Compositions;287
15.6;X.6. Distribution of Nearest Neighbors;297
15.7;X.7. Application to the Equations of State of Mixtures;298
16;CHAPTER XI. THE PERTURBATION THEORIES;308
16.1;XI. 1. The Isotropic Fluids;308
16.2;XI.2. Polar and Multipolar Fluids;317
16.3;XI.3. Applications to Polar Fluids;321
16.4;XI.4. The Perturbation Theories for Correlation Functions;323
16.5;XI.5. The Method of Functional Expansions;334
17;CHAPTER XII. ELECTROLYTE SOLUTIONS;342
17.1;XII.1. Review of Electrostatics;344
17.2;XII.2. The McMillan-Mayer Theory of Solutions;345
17.3;XII.3. The Debye-Hückel Theory;349
17.4;XII.4. Derivation from Statistical Mechanics;353
17.5;XII.5. Mean Spherical Approximation in the Restricted Primitive Model;357
17.6;XII.6. Mean Spherical Approximation in the Primitive Model;360
17.7;XII.7. Hypernetted Chain Equation;368
17.8;XII.8. Simulation Results;376
18;CHAPTER XIII. MOLECULAR DYNAMICS;384
18.1;XIII.1. Time Averages and Ensemble Averages: Ergodicity;385
18.2;XIII.2. Equations of Motion;385
18.3;XIII.3. Algorithms of Molecular Dynamics;387
18.4;XIII.4. Formulas for Equilibrium Properties;388
18.5;XIII.5. Calculation of Transport Properties;389
18.6;XIII.6. Techniques of Computer Simulation;391
18.7;XIII.7. Simulation in Isothermal Ensemble: The Nose Method;398
19;CHAPTER XIV. INTERACTION SITE MODELS FOR POLYATOMICS;406
19.1;XIV.1. The Site-Site Potentials;407
19.2;XIV.2. Transformation of Coordinates;411
19.3;XIV.3. Thermodynamic Properties;414
19.4;XIV.4. The Ornstein-Zernike Relation Generalized;417
19.5;XIV.5. Reference Interaction Site Theories;423
19.6;XIV.6. The Soft ISM;424
19.7;XIV.7. The BBGKY Hierarchy for Polyatomics;425
19.8;XIV.8. Modifications of RISM;427
20;CHAPTER XV. ADSORPTION: THE SOLID-FLUID INTERFACE;434
20.1;XV.1. The Surface Potentials;435
20.2;XV.2. Interfacial Thermodynamics;441
20.3;XV.3. The Lattice Gas Models;444
20.4;XV.4. Adsorption of Hard Spheres on a Hard Wall;450
20.5;XV.5. Adsorption of Lennard-Jones Molecules;454
20.6;XV.6. Integral Equation Theories;457
20.7;XV.7. Density Functional Approach;468
21;APPENDIX A: INTERMOLECULAR POTENTIALS;474
22;APPENDIX B: GILLAN'S METHOD OF SOLUTION FOR INTEGRAL EQUATIONS;480
23;APPENDIX C: MOLECULAR DYNAMICS PROGRAM IN THE N-V-E ENSEMBLE
USING A FIFTH-ORDER PREDICTOR-CORRECTOR METHOD
TO SOLVE THE EQUATIONS OF MOTION;490
24;APPENDIX D: BIBLIOGRAPHY;504
25;INDEX;508