Since the publication of the previous volumes many new aspects of the physical and life sciences have been developed in which the properties of water play a dominant role. Although, according to its preface, Volume 5 was to be the last one of the treatise, these recent developments have led to a revision of that statement. The present volume and its companion, still in preparation, deal with topics that were already mentioned in the preface to Volume 5 as gaining in importance. The recent development of X-ray and, more particularly, neutron scattering techniques have led to studies of "structure" in aqueous solutions of electrolytes on the one hand, and to the role of water in protein structure and function on the other. Both these topics have reached a stage where reviews of the present state of knowledge are useful. The application of ab initio methods to calculations of hydration and conformation of small molecules has a longer history, but here again a critical summary is timely. The role of solvent effects in reaction kinetics and mechanisms should have had a place in Volume 2 of this treatise, but, as sometimes happens, the author who had taken on this task failed tQ live up to his promise. However, since 1972 the physical chemistry of mixed aqueous solvents has made considerable strides, so that the belated discussion of this topic (by a new author) is built on evidence that was not available at the time of publication of Volume 2.
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ISBN-13
978-1-4684-8018-4 (9781468480184)
DOI
10.1007/978-1-4684-8018-4
Schweitzer Klassifikation
1 X-Ray and Neutron Scattering by Aqueous Solutions of Electrolytes.- 1. The Basic Structural Problem.- 2. X-Ray Studies.- 3. Neutron Studies.- 4. Structural Information Derived from Neutron Studies.- 5. Conclusions and Future Prospects.- 2 The Organization and Function of Water in Protein Crystals.- 1. Introduction.- 2. Water-Water and Water-Protein Interactions.- 3. Crystal Structure Analysis of Proteins and Its Subsequent Refinement.- 4. Solvent Information from Crystal Structure Analysis.- 5. Summary: What We Think We Now Know.- 6. Current Work and Future Developments.- 3 Ab Initio Methods and the Study of Molecular Hydration.- 1. Introduction.- 2. Monomeric Water.- 3. The Water Dimer.- 4. Polymers of Water.- 5. Solvated Ion Pairs.- 6. Solvation of Molecules and Ions.- 7. Conclusions.- 4 Mixed Aqueous Solvent Effects on Kinetics and Mechanisms of Organic Reactions.- 1. Introduction.- 2. Mixed Aqueous Solutions.- 3. Solute-Solvent Interactions in Mixed Aqueous Solutions.- 4. Mixed Aqueous Solvent Effects and Transition-State Theory.- 5. Kinetic Solvent Effects on Organic Reactions in Mixed Aqueous Solvents.- 5 Solvent Structure and Hydrophobic Solutions.- 1. Introduction.- 2. Thermodynamics: Formalism and Notation.- 3. Solvent Structure and Solution Thermodynamics: Models.- 4. Evidence from van der Waals Forces.- 5. Effect of Solvent Structure on Long-Range Forces.- 6. Short-Range Solute-Solute Interaction.- 7. Mean-Field Theory of Solvent Structure.- 8. Conclusion.- 6 Computer Simulation of Water and Aqueous Solutions.- 1. Introduction.- 2. Some Aspects of Statistical Mechanics for Molecular Assemblies.- 3. The Molecular Dynamics Method.- 4. Models of the Water Molecule.- 5. Potentials for Aqueous Solutions.- 6. Molecular Dynamics Studies of Pure Water.- 7.Monte Carlo Simulations of Pure Water.- 8. Molecular Dynamics Results for Aqueous Solutions.- 9. Monte Carlo Results for Aqueous Solutions.- References.- Author Index.- Compound Index.
