Chemical Modeling: From Atoms to Liquids examines materials interms of the basic properties of atoms, molecules and polymerchains. In particular, the interactions between these fundamentalbuilding blocks and the intermolecular and intramolecularpotentials are examined. Fundamental theories of the constituentparticles are covered, introducing and developing classicalmechanics and quantum mechanics from basics. These theories arethen applied to modeling, developing models from both classicalmechanics and quantum mechanics. The book aims to make this subjectboth appealing and relevant, whilst avoiding excessive mathematicalrigour.Carefully structured, the text starts by introducing classical,quantum and statistical mechanics, before moving on to cover themodeling of solids, gases and liquids. To bring the subject alive,many real life examples and applications have been included. Thisbook brings together the often scattered and diffuse backgroundinformation that is essential for a full understanding of chemicalmodeling.FEATURES· Assumes no prior knowledge of modeling· Brings together all the background information that a readerneeds to know to fully understand modeling· Develops classical and quantum mechanical theories frombasics· Avoids unnecessary mathematical rigour· Includes a detailed mathematical 'Toolbox' as a readyreference· Includes brief descriptions and web addresses of keysoftware packagesCONTENTS: Introduction; Acknowledgements; Software Packages;Describing Macroscopic Systems; Thermodynamics; Résumé ofClassical Mechanics; Modeling Simple Solids (I); Introduction toQuantum Mechanics; Electric Multipoles, Polarizabilities andIntermolecular Forces; Some Statistical Ideas; Applications of theBoltzmann Distribution; Modeling Simple Solids (II); MolecularMechanics: Molecular Dynamics and Monte Carlo Techniques; The IdealMonatomic Gas; Quantum Gases; Introduction to StatisticalThermodynamics; Modeling Atoms; Diatomics; Quantum Modeling ofLarger Systems; Describing Electron Correlation; The Band Theory ofSolids; Modeling Polymeric Materials; Modeling Liquids; Appendices;Suggestions for Further Reading; Index.
|Product dimensions:||7.46(w) x 9.67(h) x 0.93(d)|
About the Author
Alan Hinchliffe Department of Chemistry, UMIST, Manchester, UK.
Table of ContentsDescribing Macroscopic Systems.Thermodynamics.Résumé of Classical Mechanics.Modeling Simple Solids (i).Introduction to Quantum Mechanics.Electric Multipoles, Polarizabilities and IntermolecularForces.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.