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Algebraic Theory of Molecules presents a fresh look at the mathematics of wave functions that provide the theoretical underpinnings of molecular spectroscopy. Written by renowned authorities in the field, the book demonstrates the advantages of algebraic theory over the more conventional geometric approach to developing the formal quantum mechanics inherent in molecular spectroscopy. Many examples are provided that compare the algebraic and geometric methods, illustrating the relationship between the algebraic approach and current experiments. The authors develop their presentation from a basic level so as to enable newcomers to enter the field while providing enough details and concrete examples to serve as a reference for the expert. Chemical physicists, physical chemists, and spectroscopists will want to read this exciting new approach to molecular spectroscopy.

Designed for undergraduates, graduate students, and industry practitioners, Bioseparations Science and Engineering fills a critical need in the field of bioseparations. Current, comprehensive, and concise, it covers bioseparations unit operations in unprecedented depth. In each of the chapters, the authors use a consistent method of explaining unit operations, starting with a qualitative description noting the significance and general application of the unit operation. They then illustrate the scientific application of the operation, develop the required mathematical theory, and finally, describe the applications of the theory in engineering practice, with an emphasis on design and scaleup. Unique to this text is a chapter dedicated to bioseparations process design and economics, in which a process simular, SuperPro Designer® is used to analyze and evaluate the production of three important biological products. New to this second edition are updated discussions of moment analysis, computer simulation, membrane chromatography, and evaporation, among others, as well as revised problem sets. Unique features include basic information about bioproducts and engineering analysis and a chapter with bioseparations laboratory exercises. Bioseparations Science and Engineering is ideal for students and professionals working in or studying bioseparations, and is the premier text in the field.

This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics. The applications discussed are among the most fundamental processes that underlie physical, chemical and biological phenomena in complex systems. The first part of the book starts with a general review of basic mathematical and physical methods (Chapter 1) and a few introductory chapters on quantum dynamics (Chapter 2), interaction of radiation and matter (Chapter 3) and basic properties of solids (chapter 4) and liquids (Chapter 5). In the second part the text embarks on a broad coverage of the main methodological approaches. The central role of classical and quantum time correlation functions is emphasized in Chapter 6. The presentation of dynamical phenomena in complex systems as stochastic processes is discussed in Chapters 7 and 8. The basic theory of quantum relaxation phenomena is developed in Chapter 9, and carried on in Chapter 10 which introduces the density operator, its quantum evolution in Liouville space, and the concept of reduced equation of motions. The methodological part concludes with a discussion of linear response theory in Chapter 11, and of the spin-boson model in chapter 12. The third part of the book applies the methodologies introduced earlier to several fundamental processes that underlie much of the dynamical behaviour of condensed phase molecular systems. Vibrational relaxation and vibrational energy transfer (Chapter 13), Barrier crossing and diffusion controlled reactions (Chapter 14), solvation dynamics (Chapter 15), electron transfer in bulk solvents (Chapter 16) and at electrodes/electrolyte and metal/molecule/metal junctions (Chapter 17), and several processes pertaining to molecular spectroscopy in condensed phases (Chapter 18) are the main subjects discussed in this part.

This book covers important new developments of the last five years in the area of cluster chemistry, presenting an excellent view of the successes and shortcomings of both current state-of-the-art theory and experiment. Each chapter, contributed by a leading expert, places heavy emphasis on theory without which the detailed analysis of the spectroscopic and kinetic results would be compromised. The cluster reactions reviewed in this work include electron and proton transfer reactions, hot atom reactions, vibrational predissociation, radical reactions, and ionic reactions. Some of the theories applied throughout the text are product state distribution determinations, state-to-state dynamical information, and access to the transition stage of the reaction. The discussions serve as a benchmark of how far the field has come since the mid 1980's and will be a good update for students and researchers interested in this area of physical chemistry.

In a chemical system with many chemical species several questions can be asked: what species react with other species: in what temporal order: and with what results? These questions have been asked for over one hundred years about simple and complex chemical systems, and the answers constitute the macroscopic reaction mechanism. In Determination of Complex Reaction Mechanisms authors John Ross, Igor Schreiber, and Marcel Vlad present several systematic approaches for obtaining information on the causal connectivity of chemical species, on correlations of chemical species, on the reaction pathway, and on the reaction mechanism. Basic pulse theory is demonstrated and tested in an experiment on glycolysis. In a second approach, measurements on time series of concentrations are used to construct correlation functions and a theory is developed which shows that from these functions information may be inferred on the reaction pathway, the reaction mechanism, and the centers of control in that mechanism. A third approach is based on application of genetic algorithm methods to the study of the evolutionary development of a reaction mechanism, to the attainment given goals in a mechanism, and to the determination of a reaction mechanism and rate coefficients by comparison with experiment. Responses of non-linear systems to pulses or other perturbations are analyzed, and mechanisms of oscillatory reactions are presented in detail. The concluding chapters give an introduction to bioinformatics and statistical methods for determining reaction mechanisms.

Flow cytometry is a sensitive and quantitative platform for the measurement of particle fluorescence. In flow cytometry, the particles in a sample flow in single file through a focused laser beam at rates of hundreds to thousands of particles per second. During the time each particle is in the laser beam, on the order of ten microseconds, one or more fluorescent dyes associated with that particle are excited. The fluorescence emitted from each particle is collected through a microscope objective, spectrally filtered, and detected with photomultiplier tubes. Flow cytometry is uniquely capable of the precise and quantitative molecular analysis of genomic sequence information, interactions between purified biomolecules and cellular function. Combined with automated sample handling for increased sample throughput, these features make flow cytometry a versatile platform with applications at many stages of drug discovery. Traditionally, the particles studied are cells, especially blood cells; flow cytometry is used extensively in immunology. This volume shows how flow cytometry is integrated into modern biotechnology, dealing with issues of throughput, content, sensitivity, and high throughput informatics with applications in genomics, proteomics and protein-protein interactions, drug discovery, vaccine development, plant and reproductive biology, pharmacology and toxicology, cell-cell interactions and protein engineering.

Electrochemistry is the study of a special class of interfaces-those between an ionic and an electronic conductor-that can conduct current. This makes it especially important to research and for industrial applications such as semiconductors. This book examines different topics within interfacial electrochemistry, including the theory of structures and processes at metal- solution and semiconductor-solution interfaces, the principles of classical and modern experimental methods, and some of the applications of electrochemistry. Students and nonspecialists in materials science, surface science, and chemistry will find this a valuable source of information.

Introduction to Critical Phenomena in Fluids encompasses the fundamentals of this relatively young field, as well as applications in the fields of chemical engineering, analytical chemistry, and environmental remediation processing. The exercises in the text have been developed in a way that makes the book suitable for graduate courses in chemical engineering thermodynamics and physical chemistry.

Just a few decades ago, chemical oscillations were thought to be exotic reactions of only theoretical interest. Now known to govern an array of physical and biological processes, including the regulation of the heart, these oscillations are being studied by a diverse group across the sciences. This book is the first introduction to nonlinear chemical dynamics written specifically for chemists. It covers oscillating reactions, chaos, and chemical pattern formation, and includes numerous practical suggestions on reactor design, data analysis, and computer simulations. Assuming only an undergraduate knowledge of chemistry, the book is an ideal starting point for research in the field. The book begins with a brief history of nonlinear chemical dynamics and a review of the basic mathematics and chemistry. The authors then provide an extensive overview of nonlinear dynamics, starting with the flow reactor and moving on to a detailed discussion of chemical oscillators. Throughout the authors emphasize the chemical mechanistic basis for self-organization. The overview is followed by a series of chapters on more advanced topics, including complex oscillations, biological systems, polymers, interactions between fields and waves, and Turing patterns. Underscoring the hands-on nature of the material, the book concludes with a series of classroom-tested demonstrations and experiments appropriate for an undergraduate laboratory.

Fifty years ago solution chemistry occupied a major fraction of physical chemistry textbooks, and dealt mainly with classical thermodynamics, phase equilibria, and non-equilibrium phenomena, especially those related to electrochemistry. Much has happened in the intervening period, with tremendous advances in theory and the development of important new experimental techniques. This book brings the reader through the developments from classical macroscopic descriptions to more modern microscopic details.

Since 1969, the international chemistry community has only held conferences on the topic of the Periodic Table three times, and the 2012 conference in Cusco, Peru was the first in almost a decade. The conference was highly interdisciplinary, featuring papers on geology, physics, mathematical and theoretical chemistry, the history and philosophy of chemistry, and chemical education, from the most reputable Periodic Table scholars across the world. Eric Scerri and Guillermo Restrepo have collected fifteen of the strongest papers presented at this conference, from the most notable Periodic Table scholars. The collected volume will contain pieces on chemistry, philosophy of science, applied mathematics, and science education.

This much-anticipated new edition of Jolivet's work builds on the edition published in 2000. It is entirely updated, restructured and increased in content. The book focuses on the formation by techniques of green chemistry of oxide nanoparticles having a technological interest. Jolivet introduces the most recent concepts and modelings such as dynamics of particle growth, ordered aggregation, ionic and electronic interfacial transfers. A general view of the metal hydroxides, oxy-hydroxides and oxides through the periodic table is given, highlighting the influence of the synthesis conditions on crystalline structure, size and morphology of nanoparticles. The formation of aluminum, iron, titanium, manganese and zirconium oxides are specifically studied. These nanomaterials have a special interest in many technological fields such as ceramic powders, catalysis and photocatalysis, colored pigments, polymers, cosmetics and also in some biological or environmental phenomena.

What ingredient in Coke can remove rust from chrome? What is the bitterest substance on earth? What is the worst smelling one? In this entertaining tour of chemistry, John Emsley answers these and many other questions as he illuminates the materials that make up our world. Dozens of lively articles explore such well-known molecules as water, oxygen, and glass; versatile plastics like polypropylene, polystyrene, and polyurethane; even “elements from hell” such as Sarin (a lethal nerve gas). With no formulas, equations, or molecular diagrams to baffle the non-expert, each piece blends history, science, and anecdote, with many intriguing facts added to the mix. “The world of chemistry has never been made as entertaining,” writes Nobel Prize-winning chemist Roald Hoffmann. Indeed, this book will fascinate everyone curious about the chemicals in the foods we eat, the clothes we wear, and the air we breathe.

This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic potential functions using NNs; (v) self-starting methods for obtaining analytic PES from ab inito electronic structure calculations using direct dynamics; (vi) development of a novel method, namely, combined function derivative approximation (CFDA) for simultaneous fitting of a PES and its corresponding force fields using feedforward neural networks; (vii) development of generalized PES using many-body expansions, NNs, and moiety energy approximations; (viii) NN methods for data analysis, reaction probabilities, and statistical error reduction in chemical reaction dynamics; (ix) accurate prediction of higher-level electronic structure energies (e.g. MP4 or higher) for large databases using NNs, lower-level (Hartree-Fock) energies, and small subsets of the higher-energy database; and finally (x) illustrative examples of NN applications to chemical reaction dynamics of increasing complexity starting from simple near equilibrium structures (vibrational state studies) to more complex non-adiabatic reactions. The monograph is prepared by an interdisciplinary group of researchers working as a team for nearly two decades at Oklahoma State University, Stillwater, OK with expertise in gas phase reaction dynamics; neural networks; various aspects of MD and Monte Carlo (MC) simulations of nanometric cutting, tribology, and material properties at nanoscale; scaling laws from atomistic to continuum; and neural networks applications to chemical reaction dynamics. It is anticipated that this emerging field of NN in chemical reaction dynamics will play an increasingly important role in MD, MC, and quantum mechanical studies in the years to come.

The current chemical engineering curriculum concentrates on process: the efficient manufacturing in quantity of traditional chemical products such as ammonia and benzene. However, many chemical companies now invent and manufacture specialty products with particular properties such as pharmaceuticals, cosmetics, and electronic coatings, and their employees need to know how to design the products as well as manufacture them. James Wei, a famous chemical engineer, is writing this book to provide theories and case studies in product engineering the design of new, useful products with desired properties. The first section relates historical case studies of successful product invention and development by individuals and companies. The second part of the book describes the toolbox of molecular structure-property relations. A desired product needs to have certain properties (for example, phase transition or thermal properties) and the chemist must find or design a molecular structure with the required properties This section will instruct chemists in the analysis of structure and property information. The third section is concerned with the next stage: product research and design. It will discuss improving the desired product by additives and blending, among other strategies. It will also cover future challenges in product engineering.

Illustrated with remarkable new full-color images--indeed, one or more on every page--and written by one of the world's leading authorities on the subject, Reactions offers a compact, pain-free tour of the inner workings of chemistry. Reactions begins with the chemical formula almost everyone knows--the formula for water, H2O--a molecule with an "almost laughably simple chemical composition." But Atkins shows that water is also rather miraculous--it is the only substance whose solid form is less dense than its liquid (hence ice floats in water)--and incredibly central to many chemical reactions, as it is an excellent solvent, being able to dissolve gases and many solids. Moreover, Atkins tells us that water is actually chemically aggressive, and can react with and destroy the compounds dissolved in it, and he shows us what happens at the molecular level when water turns to ice--and when it melts. Moving beyond water, Atkins slowly builds up a toolkit of basic chemical processes, including precipitation (perhaps the simplest of all chemical reactions), combustion, reduction, corrosion, electrolysis, and catalysis. He then shows how these fundamental tools can be brought together in more complex processes such as photosynthesis, radical polymerization, vision, enzyme control, and synthesis. Peter Atkins is the world-renowned author of numerous best-selling chemistry textbooks for students. In this crystal-clear, attractively illustrated, and insightful volume, he provides a fantastic introductory tour--in just a few hundred colorful and lively pages - for anyone with a passing or serious interest in chemistry.

Volume 1 presents first fundamental principles of the rheology of polymeric fluid including kinematics and stresses of a deformable body, the continuum theory for the viscoelasticity of flexible homogeneous polymeric liquids, the molecular theory for the viscoelasticity of flexible homogeneous polymeric liquids, and the experimental methods for the measurement of the rheological properties of poylmeric liquids. The materials presented are intended to set a stage for the subsequent chapters by introducing the basic concepts and principles of rheology, from both phenomenological and molecular perspectives, ofstructurally simple flexible and homogeneous polymeric liquids. Next, this volume presents the rheological behavior of structurally complex polymeric materials including miscible polymer blends, block copolymers, liquid-crystalline polymers, thermoplastic polyurethanes, immiscible polymer blends, perticulare-filled polymers, organoclay nanocomposites, molten polymers with dissolved gas, and thermosts.

Volume 2 presents the fundamental principles related to polymer processign operations including the processing of thermoplastic polymers and thermosets. The objective of this volume is not to provide recipies that necessarily guarantee better product quality. Rather, emphasis is placed on presenting a fundamental approach to effectively analyze processing operations. The specific polymer processing operations for thermoplastics include plasticating single-screw extrusion, morphology evolution during compounding of polymer blends, compatibilization of immiscible polymer blends, wire coating extrusion, fiber spinning, tubular film blowing, coextrusion, and thermoplastic foam extrusion. The specific polymer processing operations for thermosets include reaction injection molding, pultrusion of fiber-reinforced thermosets, and compression molding of thermoset composites.

A World From Dust describes how a set of chemical rules combined with the principles of evolution in order to create an environment in which life as we know it could unfold. Beginning with simple mathematics, these predictable rules led to the advent of the planet itself, as well as cells, organs and organelles, ecosystems, and increasingly complex life forms. McFarland provides an accessible discussion of a geological history as well, describing how the inorganic matter on Earth underwent chemical reactions with air and water, allowing for life to emerge from the world's first rocks. He traces the history of life all the way to modern neuroscience, and shows how the bioelectric signals that make up the human brain were formed. Most popular science books on the topic present either the physics of how the universe formed, or the biology of how complex life came about; this book's approach would be novel in that it condenses in an engaging way the chemistry that links the two fields. This book is an accessible and multidisciplinary look at how life on our planet came to be, and how it continues to develop and change even today. This book includes 40 illustrations by Gala Bent, print artist and studio faculty member at Cornish College of the Arts, and Mary Anderson, medical illustrator.

This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.