Chemical Modeling: From Atoms to Liquids / Edition 1

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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.


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.

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Editorial Reviews

From the Publisher
".an interesting, eclectic and comprehensive mix of concepts from theoretical and physical chemistry", , , Chemistry in Britain, January 2000#"....A book to be recommended and one that certainly deserves to become very popular - it will certainly be one of the well-worn books on my shelves. I hope it will run to several editions....", , , Talanta, Volume 51#"...Any undergraduate taking a module in molecular modelling would do well to read this book....", , , THES Textbook Supplement#
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Product Details

  • ISBN-13: 9780471999041
  • Publisher: Wiley
  • Publication date: 10/28/1999
  • Edition number: 1
  • Pages: 314
  • Product dimensions: 7.46 (w) x 9.67 (h) x 0.93 (d)

Table of Contents

Software Packages
1 Describing Macroscopic Systems 1
2 Thermodynamics 7
3 Resume of Classical Mechanics 22
4 Modeling Simple Solids (i) 43
5 Introduction to Quantum Mechanics 58
6 Electric Multipoles, Polarizabilities and Intermolecular Forces 96
7 Some Statistical Ideas 112
8 Applications of the Boltzmann Distribution 135
9 Modeling Simple Solids (ii) 147
10 Molecular Mechanics 161
11 Molecular Dynamics and Monte Carlo Techniques 185
12 The Ideal Monatomic Gas 193
13 Quantum Gases 198
14 Introduction to Statistical Thermodynamics 221
15 Modeling Atoms 241
16 Diatomics 263
17 Quantum Modeling of Larger Systems 284
18 Describing Electron Correlation 318
19 The Band Theory of Solids 332
20 Modeling Polymeric Materials 346
21 Modeling Liquids 358
App A Mathematical Toolkit 371
Suggestions for Further Reading 389
Index 391
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