Water in Biology, Chemistry and Physics : Experimental Overviews and Computational Methodologies
G.W. Robinson
Bok Engelsk 1996 · Electronic books.
| Annen tittel | |
|---|---|
| Utgitt | Singapore : : World Scientific Publishing Company, , 1996.
|
| Omfang | 1 online resource (527 p.)
|
| Opplysninger | Description based upon print version of record.. - Preface; Acknowledgments; Contents; Chapter 1 Introduction; 1.1 Importance of Water; 1.2 Means of Theoretical Study; 1.3 Historical Review; 1.4 Scope of This Book; Chapter 2 Molecular Dynamics Methods; 2.1 Basics; 2.2 Interactions; 2.3 Equations of Motion; 2.4 Rotational Motion; 2.5 Constraint Dynamics; 2.6 MD in Isothermal Ensembles; 2.7 MD in Isobaric Ensembles; 2.8 MD at Constant Chemical Potential; 2.9 Nonequilibrium Molecular Dynamics; Chapter 3 Statistical Averages; 3.1 Principles of Statistical Mechanics; 3.2 Thermodynamic Properties; 3.3 Free Energy Computations. - 3.4 Structure and Orientational Order3.5 Time Correlation Functions; 3.6 Transport Coefficients; 3.7 Dielectric Theory; 3.8 Error Analysis; Chapter 4 Experimental Description of Water; 4.1 Water Monomer; 4.2 Ice; 4.3 Structure and Dynamics of the Liquid; 4.3.1 Scattering Techniques; 4.3.2 Vibrational Spectroscopy; 4.3.3 Non-Arrhenius Dynamics; 4.3.4 Viscosity Anomalies; 4.3.5 Other Dynamical Properties; 4.4 Thermodynamic Properties of the Liquid; 4.5 Dielectric Properties of the Liquid; 4.6 Other Liquid State Properties; 4.7 Interfacial Water; Chapter 5 Theoretical Description of Water. - 5.1 Survey of Earlier Work5.2 Analytical Approaches; 5.2.1 Models for Pure Water; 5.2.2 Models for Electrolyte Solutions; 5.2.3 Models for Water near Surfaces; 5.3 Molecular-Level Approaches; 5.3.1 Hybrid Methods; 5.3.2 Computational Limitations; 5.3.3 Development of Potentials; 5.4 Internal Degrees of Freedom; 5.5 Dimer Interactions; 5.6 Non-Additive Contributions; 5.7 Potentials Based on Ab Initio Results; 5.8 Empirical Models; 5.8.1 One-Site Models; 5.8.2 Three-Site Models; 5.8.3 Four-Site Models; 5.8.4 Five-Site Models; 5.9 Summary of Models; Chapter 6 Bulk Water Computations. - 6.1 Thermodynamics6.2 Equilibrium Structure; 6.3 Hydrogen Bonding Patterns; 6.4 Dynamic Properties; 6.5 Dielectric Properties; 6.6 Molecular Geometry and Vibrations; 6.7 System Size Dependence; 6.8 Ice; 6.9 Supercritical Water; Chapter 7 Results for Aqueous Solutions; 7.1 Hydrophilic/Hydrophobic Interactions; 7.2 Solvent-Induced Interactions; 7.3 Hydration Structure; 7.4 Atomic Solutes and Alkanes; 7.5 Organic Solutes; 7.6 Single Ion Solutes; 7.7 Salt Solutions; 7.8 Like Ion Pairs in Solution; 7.9 Aqueous Solutions of Biomolecules; 7.10 Reactions in Aqueous Solutions. - 9.4 Water near Macromolecular Surfaces. - Chapter 8 Computations for Water at Interfaces8.1 Survey of Surface Properties; 8.2 Liquid/Vapor Interface; 8.2.1 Surface Tension; 8.2.2 Surface Structure; 8.2.3 Ions at Liquid/Vapor Interface; 8.3 Pure Water Clusters; 8.4 Aqueous Solute Clusters; 8.5 Water Near Solid Surfaces; 8.5.1 Potentials; 8.5.2 Water-Ice Interface; 8.5.3 Other Nonmetallic Surfaces; 8.5.4 Metallic Surfaces; 8.6 Water-Liquid Interfaces; Chapter 9 Interfacial Water in Chemistry and Biology; 9.1 Ionic Solutions at Interfaces; 9.2 Hydrophobic Effects on Adsorption; 9.3 Water in Micropores. - The central theme, which threads through the entire book, concerns computational modeling methods for water. Modeling results for pure liquid water, water near ions, water at interfaces, water in biological microsystems, and water under other types of perturbations such as laser fields are described. Connections are made throughout the book with statistical mechanical theoretical methods on the one hand and with experimental data on the other. The book is expected to be useful not only for theorists and computer analysts interested in the physical, chemical, biological and geophysical aspects
|
| Emner | |
| Sjanger | |
| Dewey | |
| ISBN | 9810224516
|
