Chemical Modeling: From Atoms to Liquids

ISBN-13: 9780471999041 / Angielski / Miękka / 1999 / 412 str.

Alan Hinchliffe

Opis

Chemical Modeling: From Atoms to Liquids examines materials in terms of the basic properties of atoms, molecules and polymer chains. In particular, the interactions between these fundamental building blocks and the intermolecular and intramolecular potentials are examined. Fundamental theories of the constituent particles are covered, introducing and developing classical mechanics and quantum mechanics from basics. These theories are then applied to modeling, developing models from both classical mechanics and quantum mechanics. The book aims to make this subject both appealing and relevant, whilst avoiding excessive mathematical rigour.

Carefully structured, the text starts by introducing classical, quantum and statistical mechanics, before moving on to cover the modeling of solids, gases and liquids. To bring the subject alive, many real life examples and applications have been included. This book brings together the often scattered and diffuse background information that is essential for a full understanding of chemical modeling.

FEATURES

- Assumes no prior knowledge of modeling

- Brings together all the background information that a reader needs to know to fully understand modeling

- Develops classical and quantum mechanical theories from basics

- Avoids unnecessary mathematical rigour

- Includes a detailed mathematical 'Toolbox' as a ready reference

- Includes brief descriptions and web addresses of key software packages

CONTENTS: Introduction; Acknowledgements; Software Packages; Describing Macroscopic Systems; Thermodynamics; Resume of Classical Mechanics; Modeling Simple Solids (I); Introduction to Quantum Mechanics; Electric Multipoles, Polarizabilities and Intermolecular Forces; Some Statistical Ideas; Applications of the Boltzmann Distribution; Modeling Simple Solids (II); Molecular Mechanics: Molecular Dynamics and Monte Carlo Techniques; The Ideal Monatomic Gas; Quantum Gases; Introduction to Statistical Thermodynamics; Modeling Atoms; Diatomics; Quantum Modeling of Larger Systems; Describing Electron Correlation; The Band Theory of Solids; Modeling Polymeric Materials; Modeling Liquids; Appendices; Suggestions for Further Reading; Index.

Recenzje

"the book is a valuable contribution to understanding the behavior of solids, liquids and gases...."--Colloid Polymer Science, June 2000"An achievement of the author is the presentation of such sophisticated material in an interesting way."--High Temperatures - High Pressures, Vol 32/4, 2000

Spis treści

Describing Macroscopic Systems.

Thermodynamics.

Résumé of Classical Mechanics.

Modeling Simple Solids (i).

Introduction to Quantum Mechanics.

Electric Multipoles, Polarizabilities and Intermolecular Forces.

Some Statistical Ideas.

Applications of the Boltzmann Distribution.

Modeling Simple Solids (ii).

Molecular Mechanics.

Molecular Dynamics and Monte Carlo Techniques.

The Ideal Monatomic Gas.

Quantum Gases.

Introduction to Statistical Thermodynamics.

Modeling Atoms.

Diatomics.

Quantum Modeling of Larger Systems.

Describing Electron Correlation.

The Band Theory of Solids.

Modeling Polymeric Materials.

Modeling Liquids.

Appendices.

Suggestions for Further Reading.

Index.

O autorze

Alan Hinchliffe Department of Chemistry, UMIST, Manchester, UK.

Blurb

Chemical Modeling equips the reader with the knowledge to understand the behaviour of solids, gases and liquids in terms of the basic properties of their atoms, molecules, and polymer chains. In particular the interactions between these fundamental building blocks and the intermolecular and intramolecular potentials are examined. Carefully structured, the book starts by the discussion of classical, quantum and statistical mechanics which then leads on to a discussion of modeling techniques applied to solids, gases and liquids. The subject is brought to life through many real life examples and practical illustrations. Features
∗ Classical mechanics and quantum mechanics are both introduced from a basic level
∗ Explains the relationships between microscopic and macroscopic quantities
∗ Gives an up–to–date treatment of a variety of chemical modeling techniques
∗ Avoids unnecessary mathematical rigour
∗ Carefully structured into ′bite–sized′ chapters
Ideal for undergraduates of chemistry, chemical physics, physics, materials science and polymer science.