Chemical Modeling - pr_1942

Chemical Modeling

From Atoms to Liquids



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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. 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.

Product code: 9780471999041

ISBN 9780471999041
Dimensions (HxWxD in mm) H244xW189xS22
No. Of Pages 314
Publisher John Wiley & Sons Inc
This text enables the reader to discuss everyday scientific topics in terms of the basic properties of the atoms, molecules, and polymer chains that go to make up a material. It also discusses the interactions between these fundamental building blocks.