Our understanding of the properties of materials, from drugs and proteins to catalysts and ceramics, is almost always based on structural information. This book describes the new developments in the realm of powder diffraction which make it possible for scientists to obtain such information even from polycrystalline materials. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.

Any study on the historical evolution of nations and countries points out the decisive importance of productivity trends. We are all very familiar with the main evolution which started with a hunting society at the dawn of civilization, then moved to an agricultural society, and quickly to craftsmanship and com merce. The beginning of the industrial society dates back to the end of the eighteenth century in England, with the introduction of the assembly line in the textile and smelting industries. However, in the last few decades, we are becoming more and more acutely aware of the paramount importance of the production of "information". Indeed, according to a few economists today, we should be classified as living in an information society which has superseded the industrial society. At this point it simply becomes necessary to talk about the computer informa tion industry, which is more and more pervading our lives, from the personal computer, to the workstation, to information networks and electronic mail, to the blueprint executed by robots, to the supercomputer necessary in any major scientific and engineering task. The computer has already brought about a momentous change in the production line - less and less man-size, more and more robot-size. But this rush to tech nical innovation has not stopped at this point. Artificial intelligence and expert systems are becoming a more and more important factor for production by many enterprises and activities.

The purpose of this easy-to-use handbook is to provide a quick, accessible reference to nucleobase complexes. It describes these complexes with reference to methods of preparation, their characterization, and their toxicity and therapeutic indices. It lists the modes of coordination together with the relevant spectral data and major methods of investigation. This concise resource guide also includes data on the uncomplexed bases, such as solubility, pk, accepted structures in the solid state and solutions, and the natural occurrence of the base. Investigators in the fields of transition metal chemistry, biological inorganic chemistry and those working in medical laboratories will find this handbook indispensable.

This book considers the different concepts of hydrophile-lipophile balance (HLB) of surfactants and solid particles and the main physicochemical properties of surfactant and solid interfaces which are used to definite the hydrophile-lipophile balance. The book comprehensively analyses all interfacial and bulk properties of surfactants used for the determination of HLB (such as interfacial tension, distribution coefficient, adsorption, surface pressure, surfactants solubility, structure characteristics, distribution between heteropolar phases, micellar formation, chromatographic characteristics, phase separation in emulsions, phase inversion temperature, formation of three phase systems).
The central point of the book is the energetic interpretation of the balance, i.e. the hydrophile-lipophile ratio. At the same time the HLB-number systems of Griffin and Davies and other independant methods of the hydrophile-lipophile balance definitions are discussed: PIT, polarity indexes, surfactant affinity difference etc. The possibility of application of the different characteristics of the hydrophile-lipophile balance as a criterion of phase inversion in emulsions and microemulsion systems water-oil-surfactant are considered.
For the first time the different methods of the hydrophile-lilophile balance definition for solid particles in compact and dispersed form are suggested by the author. The use of hydrophile-lipophile characteristics of solid particles as a criterion of phase inversion in emulsion stabilisation and for other applications is discussed.

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.

Molecular properties and reactions are controlled by electrons in the molecules. Electrons had been thought to be particles. Quantum mechanics showed that el- trons have properties not only as particles but also as waves. A chemical theory is required to think about the wave properties of electrons in molecules. These prop- ties are well represented by orbitals, which contain the amplitude and phase ch- acteristics of waves. This volume is a result of our attempt to establish a theory of chemistry in terms of orbitals - A Chemical Orbital Theory. The amplitude of orbitals represents a spatial extension of orbitals. An orbital strongly interacts with others at the position and in the direction of great extension. Orbital amplitude controls the reactivities and selectivities of chemical reactions. In the first paper on frontier orbital theory by Fukui the amplitude appeared in the form of its square, i.e., the density of frontier electrons in 1952 (Scheme 1). Orbital mixing rules were developed by Libit and Hoffmann and by Inagaki and Fukui in 1974 and Hirano and Imamura in 1975 to predict magnitudes of orbital amplitudes (Scheme 2) for understanding and designing stereoselective reactions.

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.

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.

Bees are critically important for ecosystem function and biodiversity maintenance through their pollinating activity. Unfortunately, bee populations are faced with many threats, and evidence of a massive global pollination crisis is steadily growing. As a result, there is a need to understand and, ideally, predict how bees respond to pollution disturbance, to the changes over landscape gradients, and how their responses can vary in different habitats, which are influenced to different degrees by human activities. Modeling approaches are useful to simulate the behavior of whole population dynamics as well as to focus on important phenomena detrimental to bee-life history traits. They also allow simulation of how a disease or a pesticide can impact the survival and growth of a bee population. In Silico Bees provides a collection of computational methods to those primarily interested in the study of the ecology, ethology, and ecotoxicology of bees. The book presents different cases studies to enable readers to understand the significance and also the limitations of models in theoretical and applied bee research. The text covers modeling of honey bee society organization, infectious diseases in colonies, pesticide toxicity, chemical contamination of the hive, and more. Written by an international team of scientists, this book is of primary interest to those whose research or professional activity is directly concerned with the study of bees. It is also intended to provide graduate and post-graduate students with a clear and accessible text covering the main types of modeling approaches that can be used in terrestrial ecology and ecotoxicology.

Juvenile hormones (JHs) are a group of structurally related sesquiterpenes secreted by the insect corpora allata. They affect most insect life-cycle stages and physiological functions, including embryogenesis, larval and adult development, metamorphosis, reproduction, metabolism, diapause, polyethism, and migration. Juvenoids such as methoprene, hydroprene, kinoprene, pyriproxyfen, and fenoxycarb are man-made chemicals that mimic the structure and/or activity of JHs, selectively targeting and disrupting the endocrine system of insects. They are particularly suited as larvicides for the control of pest and disease vectoring insects such as mosquitoes. Juvenile Hormones and Juvenoids: Modeling Biological Effects and Environmental Fate discusses the various modeling approaches that can be used to study the mechanism of action of JHs in insects and to estimate the adverse effects and the environmental fate of the juvenoids that mimic their activity. This book is the third of the QSAR in Environmental and Health Sciences series, but the first dedicated to the use of QSAR and other in silico techniques to provide these insights into JHs and their analogs. With contributions by an international team of scientists, the book begins with a historical survey of JHs and juvenoids. It then discusses biosynthesis of sesquiterpenoids followed by chapters covering JH activity such as morph-specific JH titers in crickets, and JH analog activity including soldier-specific organ development in termites and the role of methoprene in gene transcription. The book examines modeling approaches applied to resistance to JH analogs, to population dynamics of nontarget species in the presence of juvenoids, and to SAR and QSAR of JH mimics. The book concludes with a discussion on the use of multicriteria analysis for selecting insecticides for vector control.

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.

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 power of electrochemical measurements in respect of thermodynamics, kinetics and analysis is widely recognised but the subject can be unpredictable to the novice even if they have a strong physical and chemical background, especially if they wish to pursue quantitative measurements. Accordingly, some significant experiments are perhaps wisely never attempted while the literature is sadly replete with flawed attempts at rigorous voltammetry.This textbook considers how to implement designing, explaining and interpreting experiments centered on various forms of voltammetry (cyclic, microelectrode, hydrodynamic, etc.). The reader is assumed to have knowledge of physical chemistry equivalent to Master's level but no exposure to electrochemistry in general, or voltammetry in particular. While the book is designed to stand alone, references to important research papers are given to provide an introductory entry into the literature.The third edition contains new material relating to electron transfer theory, experimental requirements, scanning electrochemical microscopy, adsorption, electroanalysis and nanoelectrochemistry.

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.

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.

Support vector machines (SVMs) are used in a range of applications, including drug design, food quality control, metabolic fingerprint analysis, and microarray data-based cancer classification. While most mathematicians are well-versed in the distinctive features and empirical performance of SVMs, many chemists and biologists are not as familiar with what they are and how they work. Presenting a clear bridge between theory and application, Support Vector Machines and Their Application in Chemistry and Biotechnology provides a thorough description of the mechanism of SVMs from the point of view of chemists and biologists, enabling them to solve difficult problems with the help of these powerful tools. Topics discussed include: Background and key elements of support vector machines and applications in chemistry and biotechnology Elements and algorithms of support vector classification (SVC) and support vector regression (SVR) machines, along with discussion of simulated datasets The kernel function for solving nonlinear problems by using a simple linear transformation method Ensemble learning of support vector machines Applications of support vector machines to near-infrared data Support vector machines and quantitative structure-activity/property relationship (QSAR/QSPR) Quality control of traditional Chinese medicine by means of the chromatography fingerprint technique The use of support vector machines in exploring the biological data produced in OMICS study Beneficial for chemical data analysis and the modeling of complex physic-chemical and biological systems, support vector machines show promise in a myriad of areas. This book enables non-mathematicians to understand the potential of SVMs and utilize them in a host of applications.

Hundreds of lubricant additives are available industry-wide to improve base stock properties and protect metal surfaces; however, the wrong combination of these commodities can result in substandard performance. Surface Activity of Petroleum Derived Lubricants explains how surface activity is affected by several factors: the interfacial properties of lube oil base stocks at oil/surface interfaces, lubricant solvency properties, additive interactions, and variations in temperature. The book provides an understanding of these factors that will influence proper selection of base stocks and additives necessary for resisting foaming and air entrainment, inhibiting rust and corrosion, preventing wear, and controlling emulsification and demulsification. Using 300 tables to provide experimental data from books, journals, and the patent literature, this practical and comprehensive reference examines: the refining of lube oil base stocks the chemistry of additives the formulation technology of lubricants the performance of the most important finished products such as turbine oils, hydraulic fluids, and engine oils Insight into these variables enables petroleum chemists and engineers to choose the right lubricant base stock and additive combination. By becoming aware of these important elements, those in industry are better able to make the right choices, leading to reduced costs, improved performance, and better management of production timelines.

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.

Thermodynamics and information touch theory every facet of chemistry. However, the physical chemistry curriculum digested by students worldwide is still heavily skewed toward heat/work principles established more than a century ago. Rectifying this situation, Chemical Thermodynamics and Information Theory with Applications explores applications drawn from the intersection of thermodynamics and information theory-two mature and far-reaching fields. In an approach that intertwines information science and chemistry, this book covers: The informational aspects of thermodynamic state equations The algorithmic aspects of transformations-compression, expansion, cyclic, and more The principles of best-practice programming How molecules transmit and modify information via collisions and chemical reactions Using examples from physical and organic chemistry, this book demonstrates how the disciplines of thermodynamics and information theory are intertwined. Accessible to curiosity-driven chemists with knowledge of basic calculus, probability, and statistics, the book provides a fresh perspective on time-honored subjects such as state transformations, heat and work exchanges, and chemical reactions.

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.

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.

This volume is a continuation of the five volumes of "The Chemistry of the Actinide and Transactinide Elements" (published 2006). It expounds on topics in actinide science that are undergoing rapid scientific developments and that are germane to the safe development of nuclear energy in the 21st century, from nuclear fuels to the environmental science and management of waste.

The scope of Volume 6 encompasses: actinides in the geosphere, subsurface interactions of actinides species with microorganisms, chemistry of nuclear fuels, actinide waste forms and radiation effects, analytical chemistry of plutonium, actinide chalcogenide compounds, molecular spectroscopy and reaction of the actinide ions in the gas phase and rare gas matrices, and hydrothermal synthesis of actinide compounds.

This volume is written by active practitioners and recognized experts in their specialty areas. Each of the topics represents the current state of knowledge in this fascinating area of science and technology.

NMR Case Studies: Data Analysis of Complicated Molecules provides a detailed discussion of the full logical flow associated with assigning the NMR spectra of complex molecules, also helping readers further develop their NMR spectral assignment skills. The robust case studies present the logic of each assignment, from beginning to end, fully exploring the available range of potential solutions. Readers will gain a better appreciation of various approaches and develop an intuitive sense for when this particular concept should be implemented, thus enhancing their skillsets and providing a host of methodologies potentially amenable to yielding correct assignments. Authored by a scientist with more than 20 years of experience in research and instruction, this book is the ideal reference for anyone in search of application-based content. The book addresses complicated molecules, including corticosteroids, biomolecules, polypeptides, and secondary metabolites.