Liquid-State Physical Chemistry: Fundamentals, Modeling, and Applications (2013)

Preface

List of Important Symbols and Abbreviations

1. Introduction

1.1. The Importance of Liquids

1.2. Solids, Gases, and Liquids

1.3. Outline and Approach

1.4. Notation

2. Basic Macroscopic and Microscopic Concepts: Thermodynamics, Classical, and Quantum Mechanics

2.1. Thermodynamics

2.2. Classical Mechanics

2.3. Quantum Concepts

2.4. Approximate Solutions

3. Basic Energetics: Intermolecular Interactions

3.1. Preliminaries

3.2. Electrostatic Interaction

3.3. Induction Interaction

3.4. Finishing the Painter Game

3.5. The total Interaction

3.6. Model Potentials

3.7. Refinements

3.8. The Virial Theorem

4. Describing Liquids: Phenomenological Behavior

4.1. Phase Behavior

4.2. Equations of State

4.3. Corresponding States

5. The Transition from Microscopic to Macroscopic: Statistical Thermodynamics

5.1. Statistical Thermodynamics

5.2. Perfect Gases

5.3. The Semi-Classical Approximation

5.4. A Few General Aspects

5.5. Internal Contributions

5.6. Real Gases

6. Describing Liquids: Structure and Energetics

6.1. The Structure of Solids

6.2. The Meaning of Structure for Liquids

6.3. The Experimental Determination of g(r)

6.4. The Structure of Liquids

6.5. Energetics

6.6. The Potential of Mean Force

7. Modeling the Structure of Liquids: The Integral Equation Approach

7.1. The Vital Role of the Correlation Function

7.2. Integral Equations

7.3. Hard-Sphere Results

7.4. Perturbation Theory

7.5. Molecular Fluids

7.6. Final Remarks

8. Modeling the Structure of Liquids: The Physical Model Approach

8.1. Preliminaries

8.2. Cell Models

8.3. Hole Models

8.4. Significant Liquid Structures

8.5. Scaled-Particle Theory

9. Modeling the Structure of Liquids: The Simulation Approach

9.1. Preliminaries

9.2. Molecular Dynamics

9.3. The Monte Carlo Method

9.4. An Example: Ammonia

10. Describing the Behavior of Liquids: Polar Liquids

10.1. Basic Aspects

10.2. Towards a Microscopic Interpretation

10.3. Dielectric Behavior of Gases

10.4. Dielectric Behavior of Liquids

10.5. Water

11. Mixing Liquids: Molecular Solutions

11.1. Basic Aspects

11.2. Ideal and Real Solutions

11.3. Colligative Properties

11.4. Ideal Behavior in Statistical Terms

11.5. The Regular Solution Model

11.6. A Slightly Different Approach

11.7. The Activity Coefficient for Other Composition Measures

11.8. Empirical Improvements

11.9. Theoretical Improvements

12. Mixing Liquids: Ionic Solutions

12.1. Ions in Solution

12.2. The Born Model and Some Extensions

12.3. Hydration Structure

12.4. Strong and Weak Electrolytes

12.5. Debye–Hückel Theory

12.6. Structure and Thermodynamics

12.7. Conductivity

12.8. Conductivity Continued

12.9. Final Remarks

13. Mixing Liquids: Polymeric Solutions

13.1. Polymer Configurations

13.2. Real Chains in Solution

13.3. The Flory–Huggins Model

13.4. Solubility Theory

13.5. EoS Theories

13.6. The SAFT Approach

14. Some Special Topics: Reactions in Solutions

14.1. Kinetics Basics

14.2. Transition State Theory

14.3. Solvent Effects

14.4. Diffusion Control

14.5. Reaction Control

14.6. Neutral Molecules

14.7. Ionic Solutions

14.8. Final Remarks

15. Some Special Topics: Surfaces of Liquids and Solutions

15.1. Thermodynamics of Surfaces

15.2. One-Component Liquid Surfaces

15.3. Gradient Theory

15.4. Two-Component Liquid Surfaces

15.5. Statistics of Adsorption

15.6. Characteristic Adsorption Behavior

15.7. Final Remarks

16. Some Special Topics: Phase Transitions

16.1. Some General Considerations

16.2. Discontinuous Transitions

16.3. Continuous Transitions and the Critical Point

16.4. Scaling

16.5. Renormalization

16.6. Final Remarks

Appendix A. Units, Physical Constants, and Conversion Factors

Appendix B. Some Useful Mathematics

Appendix C. The Lattice Gas Model

Appendix D. Elements of Electrostatics

Appendix E. Data

Appendix F. Numerical Answers to Selected Problems