Download and read online Structure and Dynamics of Solutions in PDF and EPUB Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their positions in both the short and long range. This book has been designed to meet these criteria. It is possible to develop a sound microscopic picture for reaction dynamics in solution without molecular-level knowledge of how reacting ionic or neutral species are solvated and how rapidly the molecular environment is changing with time. A variety of actual examples is given as to how and when modern molecular approaches can be used to solve specific solution problems. The following tools are discussed: x-ray and neutron diffraction, EXAFS, and XANES, molecular dynamics and Monte Carlo computer simulations, Raman, infrared, NMR, fluorescence, and photoelectron emission spectroscopic methods, conductance and viscosity measurements, high pressure techniques, and statistical mechanics methods. Static and dynamic properties of ionic solvation, molecular solvation, ion-pair formation, ligand exchange reactions, and typical organic solvents are useful for bridging the gap between classical thermodynamic studies and modern single-molecule studies in the gas phase. The book will be of interest to solution, physical, inorganic, analytical and structural chemists as well as to chemical kineticists.
Download and read online Solid State NMR of Polymers in PDF and EPUB In polymer science and technology, the advanced development of various new polymer materials with excellent properties and functions is desirable. For this purpose it is necesary to determine the exact relationship between physical properties and molecular structure-dynamics with powerful techniques. One such technique is solid state NMR. Recently, high resolution NMR studies of solids have been realized by using advanced pulse and mechanical techniques, which has resulted in a variety of structural and dynamical information on polymer systems. Solid state NMR has provided characteristic information which cannot be obtained by other spectroscopic methods. This book is divided into two parts. The first part covers the principles of NMR, important NMR parameters such as chemical shifts, relaxation times, dipolar interactions, quadrupolar interactions, pulse techniques and new NMR methods. In the second part, applications of NMR to a variety of polymer systems in the solid state are described. Features of this book: • Contains an up-to-date and comprehensive account of solid state NMR of polymers by leading researchers in the field • Provides a compilation of solid state NMR of polymers, which makes it an ideal reference book for both NMR researchers and general polymer scientists. This book will be of interest to the NMR community, and will be invaluable for both the beginner and the expert.
Download and read online Structure Fluctuation and Relaxation in Solutions in PDF and EPUB The results of a special research project carried out for "Molecular Approaches to Non-equilibrium Process in Solution" were presented during The 42nd Yamada Conference on "Structure, Fluctuation and Relaxation in Solution" which was held from 11-15 December, 1994. The following topics were discussed at the conference: 1. Solvation Dynamics 2. Relaxation, Fluctuation and Reaction Dynamics 3. Dynamic Structure and Reaction Mechanisms in Solutions. These topics were the main concern of this conference.
Download and read online Thermal Decomposition of Ionic Solids in PDF and EPUB The principal objective of this book is to stimulate interest in research that will extend available theory towards a greater understanding of the steps involved in solid-state decompositions and the properties of solids that control reactivities. Much of the activity in this field has been directed towards increasing the range of reactants for which decomposition kinetic data is available, rather than extending insights into the fundamental chemistry of the reactions being studied. The first part of the book (Chapters 1-6) is concerned with theoretical aspects of the subject. The second part (Chapters 7-17) surveys groups of reactions classified by similarities of chemical composition. The final Chapter (18) reviews the subject by unifying features identified as significant and proposes possible directions for future progress. Studies of thermal reactions of ionic compounds have contributed considerably to the theory of solid-state chemistry. Furthermore, many of these rate processes have substantial technological importance, for example, in the manufacture of cement, the exploitation of ores and in the stability testing of drugs, explosives and oxidizing agents. Despite the prolonged and continuing research effort concerned with these reactions, there is no recent overall review. This book is intended to contribute towards correcting this omission. The essential unity of the subject is recognized by the systematic treatment of reactions, carefully selected to be instructive and representative of the subject as a whole. The authors have contributed more than 200 original research articles to the literature, many during their 25 years of collaboration. Features of this book: • Gives a comprehensive in-depth survey of a rarely-reviewed subject. • Reviews methods used in studies of thermal decompositions of solids. • Discusses patterns of subject development perceived from an extensive literature survey. This book is expected to be of greatest value and interest to scientists concerned with the chemical properties and reactions of solids, including chemists, physicists, pharmacists, material scientists, crystallographers, metallurgists and others. This wide coverage of the literature dealing with thermal reactions of solids will be of value to both academic and industrial researchers by reviewing the current status of the theory of the subject. It could also provide a useful starting point for the exploitation of crystalline materials in practical and industrial applications. The contents will also be relevant to a wide variety of researchers, including, for example, those concerned with the stabilities of polymers and composite materials, the processing of minerals, the shelf-lives of pharmaceuticals, etc.
Download and read online Radiation Chemistry in PDF and EPUB During the twentieth century, radiation chemistry emerged as a multi-faceted field encompassing all areas of science. Radiation chemical techniques are becoming increasingly popular and are being routinely used not only by chemists but also by biologists, polymer scientists, etc. "Radiation Chemistry: Present Status and Future Trends" presents an overall view of the different aspects of the subject. The chapters review the current status of the field and present the future opportunities in utilizing radiation chemical techniques. This will be of interest to chemists in general and in particular to radiation chemists, chemical kineticists, photochemists, physical-organic chemists and spectroscopists. In view of the diverse nature of the field, the book is a multi-authored effort by several experts in their particular areas of research. Six main areas, both basic and applied, were identified and the book is organized around them. The topics were selected in terms of their relative importance and the contribution of radiation chemistry to the general areas of chemistry, biology and physics. The topics covered are as diverse as gas phase radiation chemistry, the use of radiation chemical techniques, the treatment of water pollutants, the chemical basis of radiation biology, and muonium chemistry. The book also contains an update of the next generation electron accelerators.
Download and read online Vibrational Spectra Principles and Applications with Emphasis on Optical Activity in PDF and EPUB This book originated out of a desire to combine topics on vibrational absorption, Raman scattering, vibrational circular dichroism (VCD) and Raman optical activity (VROA) into one source. The theoretical details of these processes are presented in ten different chapters. Using dispersive and Fourier transform techniques, the instrumentation involved in these spectral measurements are given in three chapters. Major emphasis is placed on the newer techniques, i.e. VCD and VROA, with the conventional vibrational absorption and vibrational Raman scattering methods incorporated as natural parts of the newer methods. Features of this book: • Comprehensive coverage of vibrational circular dichroism and vibrational Raman optical activity. • Coverage of theoretical and instrumental details. • A comprehensive survey of VCD and VROA applications is included, so that the reader can get an overview of theory, instrumentation and applications in one source. The topics covered are of an advanced level, which makes this book invaluable for graduate students and practising scientists in vibrational spectroscopy.
Download and read online The chemical physics of solvation in PDF and EPUB
Download and read online Reviews in Computational Chemistry in PDF and EPUB From reviews of the series: 'Many of the articles are indeed accessible to any interested nonspecialist, even without theoretical background.' Journal of the American Chemical Society '...an invaluable resource for the serious molecular modeler.' Chemical Design Automation News
Download and read online Solubilization in Surfactant Aggregates in PDF and EPUB This work covers topics ranging from fundamental studies of solubilization to practical technological applications of the phenomenon. It reviews the solubilization of organic materials into surfactant aggregates, including micelles, vesicles and admicelles. The book also details methods of measuring solubilization that utilize both classical and newer instrumental techniques. It is intended for physical, surface, colloid and surfactant chemists; chemical, environmental and civil engineers; and upper-level undergraduate and graduate students in these disciplines.
Download and read online Publications of the National Institute of Standards and Technology Catalog in PDF and EPUB
Download and read online Physical Chemistry of Polyelectrolytes in PDF and EPUB An examination of the fundamental nature of polyelectrolytes, static and dynamic properties of salt-free and salt-added solutions, and interactions with other charged and neutral species at interfaces with applications to industry and medicine. It applies the Metropolis Monte Carlo simulation to calculate counterion distributions, electric potentials, and fluctuation of counterion polarization for model DNA fragments.
Download and read online Computational Science and Its Applications ICCSA 2015 in PDF and EPUB The five-volume set LNCS 9155-9159 constitutes the refereed proceedings of the 15th International Conference on Computational Science and Its Applications, ICCSA 2015, held in Banff, AB, Canada, in June 2015. The 232 revised full papers presented in 22 workshops and a general track were carefully reviewed and selected from 780 initial submissions for inclusion in this volume. They cover various areas in computational science ranging from computational science technologies to specific areas of computational science such as computational geometry and security.
Download and read online Handbook of Computational Chemistry in PDF and EPUB This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Download and read online Mathematical Challenges from Theoretical Computational Chemistry in PDF and EPUB Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Download and read online Modelling Molecular Structure and Reactivity in Biological Systems in PDF and EPUB Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.