This volume reflects the huge breadth and diversity in research and the application of industrial and engineering chemistry and cheminformatics. The book presents cutting-edge research developments and new insights that emphasize the vibrancy of industrial and engineering chemistry and cheminformatics today. The first section of the book focuses on new insights in engineering chemistry while the second part looks at the promising future and novel approaches in chemical informatics, which has vast implications for industrial and pharmaceutical applications. Several chapters examine various industrial processes for emerging materials and determine practical use under a wide range of conditions, helping to establish what is needed to produce a new generation of materials.

This book explores the remarkable information correspondences and probability structures of proteins. Correspondences are pervasive in biochemistry and bioinformatics: proteins share homologies, folding patterns, and mechanisms. Probability structures are just as paramount: folded state graphics reflect Angstrom-scale maps of electron density. The author explores protein sequences (primary structures), both individually and in sets (systems) with the help of probability and information tools. This perspective will enhance the reader's knowledge of how an important class of molecules is designed and put to task in natural systems, and how we can approach class members in hands-on ways.

Concepts, procedures and programs described in this book make it possible for readers to solve both simple and complex equilibria problems quickly and easily and to visualize results in both numerical and graphical forms. They allow the user to calculate concentrations of reactants and products for both simple and complicated situations. The user can spend less time doing calculations and more time thinking about what the results mean in terms of a larger problem in which she or he may be interested.

A practical approach to chemical reaction kinetics from basic concepts to laboratory methods featuring numerous real-world examples and case studies This book focuses on fundamental aspects of reaction kinetics with an emphasis on mathematical methods for analyzing experimental data and interpreting results. It describes basic concepts of reaction kinetics, parameters for measuring the progress of chemical reactions, variables that affect reaction rates, and ideal reactor performance. Mathematical methods for determining reaction kinetic parameters are described in detail with the help of real-world examples and fully-worked step-by-step solutions. Both analytical and numerical solutions are exemplified. The book begins with an introduction to the basic concepts of stoichiometry, thermodynamics, and chemical kinetics. This is followed by chapters featuring in-depth discussions of reaction kinetics; methods for studying irreversible reactions with one, two and three components; reversible reactions; and complex reactions. In the concluding chapters the author addresses reaction mechanisms, enzymatic reactions, data reconciliation, parameters, and examples of industrial reaction kinetics. Throughout the book industrial case studies are presented with step-by-step solutions, and further problems are provided at the end of each chapter. * Takes a practical approach to chemical reaction kinetics basic concepts and methods * Features numerous illustrative case studies based on the author s extensive experience in the industry * Provides essential information for chemical and process engineers, catalysis researchers, and professionals involved in developing kinetic models * Functions as a student textbook on the basic principles of chemical kinetics for homogeneous catalysis * Describes mathematical methods to determine reaction kinetic parameters with the help of industrial case studies, examples, and step-by-step solutions Chemical Reaction Kinetics is a valuable working resource for academic researchers, scientists, engineers, and catalyst manufacturers interested in kinetic modeling, parameter estimation, catalyst evaluation, process development, reactor modeling, and process simulation. It is also an ideal textbook for undergraduate and graduate-level courses in chemical kinetics, homogeneous catalysis, chemical reaction engineering, and petrochemical engineering, biotechnology.

This book is a comprehensive summary of 50 years of research from theoretical predictions to experimental confirmation of the manifestation of spin exchange in EPR spectroscopy. The author unfolds the details of comprehensive state of the art of theoretical calculations, which have been proven to become the core of the paradigm shift in spin exchange and set the direction for the future of spin exchange research. The book refers to important experimental data that confirms the theory. It describes the modern protocol for determining the bi-molecular spin exchange rate from the EPR spectra, which will be especially interesting for experimentalists. Given its scope, the book will benefit all researchers engaged in theory and experiments in the area of spin exchange and its manifestations in EPR spectroscopy, where many remarkable applications of the spin probe have been developed.

The subject of this book is truly original. By encoding of algebraic equations into graphs-originally a purely pedagogical technique-the exploration of physics and physical chemistry reveals common pictures through all disciplines. The hidden structure of the scientific formalism that appears is a source of astonishment and provides efficient simplifications of the representation of physical laws. Understanding Physics and Physical Chemistry Using Formal Graphs is organized according to the structures emerging from formal graphs, from simple to elaborate, providing after each series of case studies the theoretical elements necessary for understanding their common features. More than 80 case studies are tackled in domains ranging from translational mechanics to Newtonian gravitation to chemical reactions. With the help of this new tool, the modeling of physical phenomena becomes a fascinating cross-disciplinary exploration. The graphs encourage a visual, unified comprehension of the relationships between physical concepts and variables, properties, and operators. Out-of-the-box and thought provoking, this book inspires lively discussions and fruitful thinking about the connections between mechanics, chemical reactivity, electrodynamics, thermodynamics, and more.

The authors examine topics in modern physics and offer a unitary and original treatment of the fundamental problems of the dynamics of physical systems, as well as a description of the nuclear matter within a framework of general relativity. They show that some physical phenomena studied at two different resolution scales (e.g. microscale, cosmological scale), apparently with no connection between them, become compatible by means of the operational procedures, acting either as some "hidden" symmetries, or harmonic-type mappings. The book is addressed to the students, researchers and university/high school teachers working in the fields of mathematics, physics, and chemistry.

This new volume presents an up-to-date review of modern materials and physical chemistry concepts, issues, and recent advances in the field. It presents a modern theoretical and experimental approach in applied physical chemistry. The volume discusses the developments of advanced chemical products and respective tools to characterize and predict the chemical material properties and behavior. With chapters from distinguished scientists and engineers from key institutions worldwide, the volume provides understanding through numerous examples and practical applications drawn from research and development chemistry. It emphasizes the intersection of chemistry, math, physics, and the resulting applications across many disciplines of science and explores applied physical chemistry principles in specific areas. At the same time, each topic is framed within the context of a broader more interdisciplinary approach, demonstrating its relationship and interconnectedness to other areas. This new book fills a gap within modeling texts, focusing on applications across a broad range of disciplines, and presents information on many important problems in physical chemistry. These investigations are accompanied by real-life applications in practice.

Experiments in Nuclear Science is an introductory-level laboratory manual providing hands-on opportunities for developing insights into the origins and properties of nuclear radiations, their interactions with matter, their detection and measurement, and their applications in the physical and life sciences. Based on experiments successfully performed by hundreds of students at Rutgers University and the University of Wisconsin, this manual can be used as a stand-alone volume or alongside a textbook such as Introduction to Nuclear Science by Jeff C. Bryan. Relevant to a range of courses Each of the 32 exercises includes an overview of the scientific phenomenon, instructions for conducting the experiments and recording the data, directions for analyzing the data and reporting the results, specific questions relating to the experiments, and several problems relating to the scientific phenomena being investigated. Validated for safety and pedagogy in the undergraduate instructional laboratory, the exercises can be used in an undergraduate course in nuclear science. Individual exercises can also be adopted to demonstrate fundamental principles in a general science course as well as introductory biology and chemistry courses. Making use of off-the-shelf instrumentation, these exercises can be performed in a conventional laboratory under the supervision of an experienced instructor. Applicable to numerous career fields Demonstrating fundamental principles, the concepts explored through these experiments are relevant to a host of career opportunities, including those in the health sciences, the nuclear power industry, regulatory agencies, and waste management services.

Certain small solid particles are surface-active at fluid interfaces and thus are able to stabilize materials previously considered impossible to stabilize in their absence. Liquid marbles, particle-coated non-sticking liquid droplets, represent one of these materials. Preparation of liquid marbles was described only about 15 years ago and they are now widely studied by many research groups and numerous applications of liquid marbles have been advanced. The book is written for postgraduates and researchers working on the area who are training to become chemists, soft matter physicists, materials scientists, and engineers.

This book characterizes the kinematic and chemical structures of disk-forming regions around low-mass protostellar sources and their interplay based on Atacama Large Millimeter/submillimeter Array (ALMA) observations. It describes the chemical evolution of molecules formed in an interstellar gas using the ALMA observations of 5 Sun-like protostars at a spatial resolution of a few tens au scale, which unveils the physical mechanism of star and planetary formation. The book reviews the author's successful works, focusing on two key findings: (i) A drastic change in the chemical composition of the gas around the centrifugal barrier of the infalling-rotating envelopes, and (ii) the chemical composition in the disk-forming regions, which varies from source to source depending on the chemical characteristics of the parent molecular cloud. These findings are based on the fine characterization of physical structures based on careful kinematic analyses. An additional attraction is the inclusion of the skillful reviews of ALMA observatory and its observation and physical models to describe the observed gas structure.

The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal. Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book: Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2) Examines local and density fitted schemes for MP2 in crystalline systems Presents test calculations for a variety of systems with small and medium-sized unit cells The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book: Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.

Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks. Presenting the simulation-based nanoscale characterizations in biological science, Part 1: Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel Presents recent advances made in continuum mechanics-based modeling of membrane proteins Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics Provides the computational simulation-based mechanical characterization of protein materials Discussing advances in modeling techniques and their applications, Part 2: Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles' optical properties; and nanoparticle-based applications in therapeutics Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.

This book provides the scientific community for the very first time, a comprehensive review on cucurbit[n]uril (CB[n], n = 510), a new family of molecular hosts, which has gained much attention in the new millennium for its exceptional molecular recognition ability. This pioneering publication starts with a brief overview on the history of CBs, followed by six chapters which cover the synthesis, structures, recognition properties of CBs; supramolecular assemblies built with CBs; applications of CBs; functionalization of CBs; applications of functionalized CBs; and CBs analogues and congeners. Full and up-to-date coverage of all the key issues in the area of CB chemistry are also provided, as are fresh perspectives.

Presents a new method for producing simple and complex metal oxide and fluoride nanopowders Based on the "evaporation-condensation" process using pulsed electron beam evaporation (PEBE) Presents the results of more than 10 years of study of the characteristics of nanopowders produced using the aforementioned method. Useful for the researchers in nanotechnology, physical chemistry, biomedicine, and pharmaceuticals, especially those with an interest in drug delivery or cancer therapy.

This book covers the broad subject of equilibrium statistical mechanics along with many advanced and modern topics such as nucleation, spinodal decomposition, inherent structures of liquids and liquid crystals. Unlike other books on the market, this comprehensive text not only deals with the primary fundamental ideas of statistical mechanics but also covers contemporary topics in this broad and rapidly developing area of chemistry and materials science.

Introduction to Chemical Graph Theory is a concise introduction to the main topics and techniques in chemical graph theory, specifically the theory of topological indices. These include distance-based, degree-based, and counting-based indices. The book covers some of the most commonly used mathematical approaches in the subject. It is also written with the knowledge that chemical graph theory has many connections to different branches of graph theory (such as extremal graph theory, spectral graph theory). The authors wrote the book in an appealing way that attracts people to chemical graph theory. In doing so, the book is an excellent playground and general reference text on the subject, especially for young mathematicians with a special interest in graph theory. Key Features: A concise introduction to topological indices of graph theory Appealing to specialists and non-specialists alike Provides many techniques from current research About the Authors: Stephan Wagner grew up in Graz (Austria), where he also received his PhD from Graz University of Technology in 2006. Shortly afterwards, he moved to South Africa, where he started his career at Stellenbosch University as a lecturer in January 2007. His research interests lie mostly in combinatorics and related areas, including connections to other scientific fields such as physics, chemistry and computer science. Hua Wang received his PhD from University of South Carolina in 2005. He held a Visiting Research Assistant Professor position at University of Florida before joining Georgia Southern University in 2008. His research interests include combinatorics and graph theory, elementary number theory, and related problems

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid -state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed.
The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book.
Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes.
New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe, Co, Ni, Cu, Zn, Cd)."

The primary goal of the book is to promote research and developmental activities in energy, power technology and chemical technology. Besides, it aims to promote scientific information interchange between scholars from top universities, business associations, research centers and high-tech enterprises working all around the world. The conference conducted in-depth exchanges and discussions on relevant topics such as energy engineering and chemical engineering, aiming to provide an academic and technical communication platform for scholars and engineers engaged in scientific research and engineering practice in the field of energy materials, energy equipment and electrochemistry. By sharing the research status of scientific research achievements and cutting-edge technologies, it helps scholars and engineers all over the world comprehend the academic development trends and broaden research ideas. So as to strengthen international academic research, academic topics exchange and discussion, and promote the industrialization cooperation of academic achievements.

In this unique illustrated book, PhD students, postdoctoral researchers, senior visiting scholars, and staff describe their personal experiences in working with the late Prof. Ahmed H. Zewail at Caltech. Their reminiscences provide snapshots of their rich interactions, reflecting the great scientific achievements, as well as the human and humorous sides of Ahmed H. Zewail.The contributors tell us their stories covering a period of forty years, beginning from the time of Zewail's arrival at Caltech in 1976. Some of them cover the time when Zewail was starting his pioneering work on femtochemistry at the end of 80's, while others relate events long after he was awarded the Nobel Prize in Chemistry (1999) and had embarked on a new career in ultrafast electron imaging. The aims and scope of this book is to provide both scientists and non-scientists descriptions of the experiences of scientists in the early or mature stages of their careers when interacting with one of the greatest scientists of the 20th century, from developing the field of femtochemistry to pioneering ultrafast electron diffraction and imaging technology. The personal dimension of Zewail's leadership is reflected in all the contributions, and highlighted by special tributes from two of his children.The scientific and anecdotal stories recounted in the book give a rare view of experiences in shaping science. The reader will get firsthand accounts of how a Nobel Prize winner interacted daily with his co-workers to develop the laser-based science and technology for which he was internationally recognized. The recounted experiences may serve as a basis for scientists developing their own research, tutoring students, and supervising postdoctoral researchers.

In this unique illustrated book, PhD students, postdoctoral researchers, senior visiting scholars, and staff describe their personal experiences in working with the late Prof. Ahmed H. Zewail at Caltech. Their reminiscences provide snapshots of their rich interactions, reflecting the great scientific achievements, as well as the human and humorous sides of Ahmed H. Zewail.The contributors tell us their stories covering a period of forty years, beginning from the time of Zewail's arrival at Caltech in 1976. Some of them cover the time when Zewail was starting his pioneering work on femtochemistry at the end of 80's, while others relate events long after he was awarded the Nobel Prize in Chemistry (1999) and had embarked on a new career in ultrafast electron imaging. The aims and scope of this book is to provide both scientists and non-scientists descriptions of the experiences of scientists in the early or mature stages of their careers when interacting with one of the greatest scientists of the 20th century, from developing the field of femtochemistry to pioneering ultrafast electron diffraction and imaging technology. The personal dimension of Zewail's leadership is reflected in all the contributions, and highlighted by special tributes from two of his children.The scientific and anecdotal stories recounted in the book give a rare view of experiences in shaping science. The reader will get firsthand accounts of how a Nobel Prize winner interacted daily with his co-workers to develop the laser-based science and technology for which he was internationally recognized. The recounted experiences may serve as a basis for scientists developing their own research, tutoring students, and supervising postdoctoral researchers.

This text presents an introduction to the field of statistical physics of macromolecules, from the basic concepts to modern achievements. Applications in various fields of polymer physical chemistry and molecular biophysics are also covered, as are: the fundamentals of statistical theory of polymer solutions and melts; classical, sealing and renormalization group approaches; the main ideas of statistical theories of polymer liquid crystals, polymer networks and polyelectrolytes; dynamic viscoelastic behavior of polymer systems; models of house, Zimm and reptation concepts; and specific features of main biopolymers - DNA and proteins. This English edition also includes sections describing the most important recent advances such as: statistical theory of DNA gel-electrophoresis, polymers at interfaces, and dynamics of concentrated solutions of rigid polymers.

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

From the rise of chemical technology in antiquity to the present day, Igniting the Chemical Ring of Fire tracks the development of professional chemistry communities in the countries of the Pacific Rim. Critical in this process was the development of local education and training in chemistry. The doctorate in chemistry is generally regarded as coming into existence in early 19th century Germany, with the model spreading globally as time passed. In early years it was common for international chemistry scholars to train at the ranking German or English universities before returning to their home countries to seed a local version of the doctorate. However, little has been formally written about this process outside of Europe.Representing a first in the field for countries of the Pacific Rim, this book documents the detailed history of chemical communities in ten countries from a team of internationally renowned historians. Providing insights into how and when these countries initiated local chemistry PhD programs and became independent chemical entities, Igniting the Chemical Ring of Fire shows that there is no single path to development.

The primary goal of this text book is to ensure that any physical science student, even one who has never heard of the subject, should be able to learn what ultrafast spectroscopy is, why optics related to the subject requires special attention, how to use the basic ideas of the subject in laboratory-based ultrafast spectroscopy experiments, how to interpret the experimental observations and so on. This book gives a more than adequate introduction to mathematical representation of an ultrafast pulse, chirp, time-band width product, nonlinear optical effects, dispersion effects, construction of ultrafast laser, ultrafast measurement techniques and different ultrafast processes of chemical interest.