Eine Einführung in die Molekülmodellierung für Studenten der unteren Semester! Um die Ausführungen des Autors zur klassischen und zur Quantenmechanik verstehen zu können, sind keine umfangreichen Vorkenntnisse erforderlich. Es werden statistische, thermodynamische, quantenmechanische und Monte-Carlo-Ansätze zur Modellierung von einfachen Festkörpern, Flüssigkeiten, Atomen und großen Systemen wie Polymeren diskutiert. (09/99)
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.
".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#
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.
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.
".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#
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.
".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
"....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