Solana Perturbation Theories for the Thermodynamic Properties of Fluids and Solids

Erscheinungsjahr 2013
ISBN: 978-1-4398-0776-7
Verlag: Taylor & Francis
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 406 Seiten

This book, Perturbation Theories for the Thermodynamic Properties of Fluids and Solids, provides a comprehensive review of current perturbation theories—as well as integral equation theories and density functional theories—for the equilibrium thermodynamic and structural properties of classical systems. Emphasizing practical applications, the text avoids complex theoretical derivations as much as possible. It begins with discussions of the nature of intermolecular forces and simple potential models. The book also presents a summary of statistical mechanics concepts and formulae. In addition, it reviews simulation techniques, providing background for the performance analyses of theories executed throughout the text using simulation data.

Chapters describe integral equation theories, theoretical approaches for hard-sphere fluid or solid systems, and perturbation theories for simple fluids and solids for monocomponent and multicomponent systems. They also cover density functional theories for inhomogeneous systems and perturbative and nonperturbative approaches to describe the structure and thermodynamics of hard-body molecular fluids. The final chapter examines several more challenging systems, such as fluids near the critical point, liquid metals, molten salts, colloids, and aqueous protein solutions.

This book offers a thorough account of the available equilibrium theories for the thermodynamic and structural properties of fluids and solids, with special focus on perturbation theories, emphasizing their applications, strengths, and weaknesses. Appropriate for experienced researchers as well as postgraduate students, the text presents a wide-ranging yet detailed view and provides a useful guide to the application of the theories described.

Zielgruppe

Researchers and graduate students in the fields of liquid state physics, chemical engineering, statistical mechanics, and chemical physics.

Autoren/Hrsg.

Solana, J. R.

Fachgebiete

• Naturwissenschaften Physik Angewandte Physik Statistische Physik, Dynamische Systeme
• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Physik Mechanik Kontinuumsmechanik, Strömungslehre
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde Kontinuumsmechanik
• Naturwissenschaften Physik Thermodynamik
• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik

Inhaltsverzeichnis

Introduction
Aggregation States of Matter
Nature of the Intermolecular Forces
Simple potential models

Some Basics on Statistical Mechanics
Virial Theorem and the Equation of State
Distribution functions
Thermodynamic Properties in Terms of the Radial Distribution Function
Static Structure Factor

Overview of Computer Simulation Methods
Computer Simulations
Monte Carlo Method
Molecular Dynamics Method
Some Technical Details
Thermodynamic and Structural Properties from Computer Simulation
Computer Simulation of Phase Equilibria

Integral Equation Theories
Ornstein-Zernike Equation
Closure Conditions
Universality of the Bridge Function
Integral Equation Perturbation Theories
Some Results from Integral Equation Theories for Selected Potential Models

The Radial Distribution Function and Equation of State of the Hard-Sphere Fluid and Solid
Fluid and Solid Phases in the Hard-Sphere System
Scaled Particle Theory
Solution of the Percus-Yevick Equation
Rational Function Approximation
First-Order Mean Spherical Approximation
Equation of State and Radial Distribution Function of the Hard-Sphere Solid

Free Energy Perturbation Theories for Simple Fluids and Solids
Series Expansion of the Free Energy
Calculation of the Perturbation Terms by Computer Simulation
Perturbation Theories for Hard-Core Potentials
Perturbation Theories for Soft-Core Potentials
Mode Expansion
Hierarchical Reference Theory
Using Non-Hard-Sphere Reference System
Results for Some Potential Models

Perturbation Theories for Simple Fluid Mixtures
Real and Ideal Mixtures
Conformal Mixtures
n-Fluid Models for Conformal Mixtures
Extension to Mixtures of Perturbation Theories for Monocomponent Systems
Mixtures of Additive Hard Spheres
Mixtures of nonadditive Hard Spheres
Other Simple Mixtures

Perturbation Theories for Molecular Fluids
Extension of the Free Energy Perturbation Theory to Fluids with Anisotropic Interactions
Scaled-Particle-Like Approaches for Hard-Body Molecular Fluids
Percus–Yevick Theory for Hard-Sphere Chain Fluids
Generalized Flory Theories for Hard-Sphere Chain Fluids
Wertheim’s Perturbation Theory for Hard-Sphere Chain Fluids
Extensions to Linear Fused Hard-Sphere Chains
Perturbation Theories for Molecular Fluids with Dispersive Forces
Non-Isotropic Phases

Inhomogeneous systems
Fundamentals of the Density Functional Formalism
Some Density Functional Approximations
Fundamental Measure Theory
Simple Fluids and Solids
Surfaces and Interfaces
Inhomogeneous Systems with Anisotropic Interactions

Overview to Perturbation Theories for More Complex Systems
Fluids near the Critical Point
Liquid Metals, Molten Salts, and Electrolyte Solutions
Colloids and Colloid-Polymer Mixtures
Aqueous Protein Solutions

Index

Über Autor(innen)

J. R. Solana currently serves as full professor in the Department of Applied Physics, Faculty of Sciences, University of Cantabria, Spain. He has coauthored more than 100 papers in the field of thermodynamics and statistical mechanics of fluids and solids, including a recent review on perturbation theories. Solana has been active in the field of theory and computer simulation for the thermodynamic and structural properties of fluids and solids. His research interests include computer simulation, perturbation theories, and integral equation theories, with application to simple fluids and solids, molecular fluids, mixtures, colloids, and aqueous protein solutions to obtain equations of state, phase equilibria, thermophysical properties, and pair correlation functions.