Perturbation Theories for the Thermodynamic Properties of Fluids and Solids: 1st Edition (Hardback) book cover

Perturbation Theories for the Thermodynamic Properties of Fluids and Solids

1st Edition

By J. R. Solana

CRC Press

406 pages | 64 B/W Illus.

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Hardback: 9781439807750
pub: 2013-03-22
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Description

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.

Reviews

"The book is devoted to an up-to-date description of perturbation theories with respect to thermodynamic equilibrium for fluids and solids. … The book will surely be useful to researchers who want to know the up-to-date useful tools for perturbation theories in different phases of fluids and solids. Engineers involved in the use of complex fluids or solids will find in the book some useful tools for the description of the behaviors of these complex systems. The many figures and tables which can be found in the different chapters of the book will help the readers for the comprehension of these tools."

—Alain Brillard (Riedisheim), Zentralblatt MATH, Vol. 1272

Table of Contents

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

About the Author

Author

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.

Subject Categories

BISAC Subject Codes/Headings:
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
SCI065000
SCIENCE / Mechanics / Dynamics / Thermodynamics