Chemical Modeling
From Atoms to Liquids
1. Edition August 1999
XVIII, 396 Pages, Softcover
Wiley & Sons Ltd
Short Description
This introductory-level text/self-study guide discusses the basic properties of the atoms, molecules, and polymer chains that make up a material, paying particular attention to the interactions between these fundamental building blocks. Ideal for the practicing scientist who needs a starting point into molecular modeling, as well as students, the book provides the basic knowledge needed for chemistry, physics, and materials science research. Well-organized, the book begins with a discussion of classical, quantum, and statistical mechanics, then moves through the properties of isolated atoms and molecules to discuss the behavior of gases, solids, and liquids.
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; 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.
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.
