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THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
This book presents the fundamentals of irreversible thermodynamics for nonlinear transport processes in gases and liquids, as well as for generalized hydrodynamics extending the classical hydrodynamics of Navier, Stokes, Fourier, and Fick. Together with its companion volume on relativistic theories, it provides a comprehensive picture of the kinetic theory formulated from the viewpoint of nonequilibrium ensembles in both nonrelativistic and, in Vol. 2, relativistic contexts. Theories of macroscopic irreversible processes must strictly conform to the thermodynamic laws at every step and in all approximations that enter their derivation from the mechanical principles. Upholding this as the inviolable tenet, the author develops theories of irreversible transport processes in fluids (gases or liquids) on the basis of irreversible kinetic equations satisfying the H theorem. They apply regardless of whether the processes are near to or far removed from equilibrium, or whether they are linear or nonlinear with respect to macroscopic fluxes or thermodynamic forces. Both irreversible Boltzmann and generalized Boltzmann equations are used for deriving theories of irreversible transport equations and generalized hydrodynamic equations, which rigorously conform to the tenet. All observables described by the so-formulated theories therefore also strictly obey the tenet.
A complete and timely overview of the topic, this volume of the encyclopedia imparts knowledge of fundamental principles of polymer blends. Each article is uniformly structured for easy navigation, containing the latest research & development and its basic principles and applications.
Natural phenomena consist of simultaneously occurring transport processes and chemical reactions. These processes may interact with each other and lead to instabilities, fluctuations, and evolutionary systems. This book explores the unifying role of thermodynamics in natural phenomena. Nonequilibrium Thermodynamics, Second Edition analyzes the transport processes of energy, mass, and momentum transfer processes, as well as chemical reactions. It considers various processes occurring simultaneously, and provides students with more realistic analysis and modeling by accounting possible interactions between them. This second edition updates and expands on the first edition by focusing on the balance equations of mass, momentum, energy, and entropy together with the Gibbs equation for coupled processes of physical, chemical, and biological systems. Every chapter contains examples and practical problems to be solved. This book will be effective in senior and graduate education in chemical, mechanical, systems, biomedical, tissue, biological, and biological systems engineering, as well as physical, biophysical, biological, chemical, and biochemical sciences. - Will help readers in understanding and modelling some of the coupled and complex systems, such as coupled transport and chemical reaction cycles in biological systems - Presents a unified approach for interacting processes - combines analysis of transport and rate processes - Introduces the theory of nonequilibrium thermodynamics and its use in simultaneously occurring transport processes and chemical reactions of physical, chemical, and biological systems - A useful text for students taking advanced thermodynamics courses
This new volume focuses on the limitations, properties, and models in the chemistry and physics of engineering materials that have potential for applications in several disciplines of engineering and science. Contributions range from new methods to novel applications of existing methods. The collection of topics in this volume reflects the diversity of recent advances in chemistry and physics of engineering materials with a broad perspective that will be useful for scientists as well as for graduate students and engineers. This new book presents leading-edge research from around the world. Topics in the book include: • aerogels materials and technology • diffusion dynamics in nanomaterials • entropic nomograms • structural analyses of particulate-filled polymer nanocomposites mechanical properties • protection of rubbers against aging • structure-property correlation and forecast of corrosion This volume is also sold as part of a two-volume set. Volume 1 focuses on modern analytic methodologies in the chemistry and physics of engineering materials.
The progress in polymer science is revealed in the chapters of Polymer Science: A Comprehensive Reference, Ten Volume Set. In Volume 1, this is reflected in the improved understanding of the properties of polymers in solution, in bulk and in confined situations such as in thin films. Volume 2 addresses new characterization techniques, such as high resolution optical microscopy, scanning probe microscopy and other procedures for surface and interface characterization. Volume 3 presents the great progress achieved in precise synthetic polymerization techniques for vinyl monomers to control macromolecular architecture: the development of metallocene and post-metallocene catalysis for olefin polymerization, new ionic polymerization procedures, and atom transfer radical polymerization, nitroxide mediated polymerization, and reversible addition-fragmentation chain transfer systems as the most often used controlled/living radical polymerization methods. Volume 4 is devoted to kinetics, mechanisms and applications of ring opening polymerization of heterocyclic monomers and cycloolefins (ROMP), as well as to various less common polymerization techniques. Polycondensation and non-chain polymerizations, including dendrimer synthesis and various "click" procedures, are covered in Volume 5. Volume 6 focuses on several aspects of controlled macromolecular architectures and soft nano-objects including hybrids and bioconjugates. Many of the achievements would have not been possible without new characterization techniques like AFM that allowed direct imaging of single molecules and nano-objects with a precision available only recently. An entirely new aspect in polymer science is based on the combination of bottom-up methods such as polymer synthesis and molecularly programmed self-assembly with top-down structuring such as lithography and surface templating, as presented in Volume 7. It encompasses polymer and nanoparticle assembly in bulk and under confined conditions or influenced by an external field, including thin films, inorganic-organic hybrids, or nanofibers. Volume 8 expands these concepts focusing on applications in advanced technologies, e.g. in electronic industry and centers on combination with top down approach and functional properties like conductivity. Another type of functionality that is of rapidly increasing importance in polymer science is introduced in volume 9. It deals with various aspects of polymers in biology and medicine, including the response of living cells and tissue to the contact with biofunctional particles and surfaces. The last volume is devoted to the scope and potential provided by environmentally benign and green polymers, as well as energy-related polymers. They discuss new technologies needed for a sustainable economy in our world of limited resources. Provides broad and in-depth coverage of all aspects of polymer science from synthesis/polymerization, properties, and characterization methods and techniques to nanostructures, sustainability and energy, and biomedical uses of polymers Provides a definitive source for those entering or researching in this area by integrating the multidisciplinary aspects of the science into one unique, up-to-date reference work Electronic version has complete cross-referencing and multi-media components Volume editors are world experts in their field (including a Nobel Prize winner)