Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.

This book introduces readers to the fundamental physics and chemistry of the proton exchange membrane fuel cell (PEMFC), followed by discussions on recent advances in low platinum electrocatalysis and related catalyst development for PEMFC (the book's primary focus), methods of membrane electrode assembly (MEA) fabrication for low platinum catalysts, and durability issues in connection with MEA. While energy and environmental issues are becoming the two main subjects in global sustainable development, the proton exchange membrane fuel cell (PEMFC), a clean and efficient new energy technology, has attracted more and more attention in recent years The major hurdle for more extensive applications of the PEMFC, especially for the automotive sector, is the high platinum loading requirement. Readers will gain a comprehensive understanding of the fundamentals and methods of low platinum PEMFC. This book is intended for researchers, engineers and graduate students in the fields of new energy technology, the fuel cell vehicle industry and fuel cell design.

This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using knowledge of crystal structures, vibrational properties, energy-transfer mechanisms, and experimentally measured sensitivities, it describes a model that leads to excellent correlation with experimental results in all cases. As such, the book paves the way for a new, fully ab initio approach for the design of safer energetic materials based solely on knowledge of their solid-state structures. Energetic materials (explosives, propellants, gas generators, and pyrotechnics) are defined as materials that release heat and/or gaseous products at a high rate upon stimulus by heat, impact, shock, sparks, etc. They have widespread military and civilian uses, including munitions, mining, quarrying, demolition, emergency signaling, automotive safety, and space exploration. One of their most important properties is sensitivity to accidental initiation during manufacture, transport, storage, and operation, which has important implications for their safe use.

This book provides a comprehensive review of functional nanomaterials for electrochemical applications, presenting interesting examples of nanomaterials with different dimensions and their applications in electrochemical energy storage. It also discusses the synthesis of functional nanomaterials, including quantum dots; one-dimensional, two-dimensional and three-dimensional nanostructures; and advanced nanocomposites. Highlighting recent advances in current electrochemical energy storage hotpots: lithium batteries, lithium-ion batteries, sodium-ion batteries, other metal-ion batteries, halogen ion batteries, and metal-gas batteries, this book will appeal to readers in the various fields of chemistry, material science and engineering.

This monograph covers the most relevant applications of chemometrics in electrochemistry with special emphasis on electroanalytical chemistry. It reviews the use of chemometric methods for exploratory data analysis, experimental design and optimization, calibration, model identification, and experts systems. The book also provides a brief introduction to the fundamentals of the main chemometric methods and offers examples of data treatment for calibration and model identification. Due to the comprehensive coverage, this book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the area of electroanalysis and electrochemical sensors.

Over the last two decades, advances in the design, miniaturization, and analytical capabilities of portable X-ray fluorescence (pXRF) instrumentation have led to its rapid and widespread adoption in a remarkably diverse range of applications in research and industrial fields. The impetus for this volume was that, as pXRF continues to grow into mainstream use, analysts should be increasingly empowered with the right information to safely and effectively employ pXRF as part of their analytical toolkit. This volume provides introductory and advanced-level users alike with readings on topics ranging from basic principles of pXRF and qualitative and quantitative approaches, through to machine learning and artificial intelligence for enhanced applications. It also includes fundamental guidance on calibrations, the mathematics of calculating uncertainties, and an extensive reference index of all elements and their interactions with X-rays. Contributing authors have provided a wealth of information and case studies in industry-specific chapters. These sections delve into detail on current standard practices in industry and research, including examples from agricultural and geo-exploration sectors, research in art and archaeology, and metals industrial and regulatory applications. As pXRF continues to grow in use in industrial and academic settings, it is essential that practitioners continue to learn, share, and implement informed and effective use of this technique. This volume serves as an accessible guidebook and go-to reference manual for new and experienced users in pXRF to achieve this goal.

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters "Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions" and "Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes-A Review" are available open access under a CC BY 4.0 License via link.springer.com.

Corrosion is a degrading material process frequently encountered in engineering structures and components, which may lead to costly and catastrophic failures if not properly and timely addressed. This volume describes a wide spectrum of experimental and analytical studies, which provide a fairly comprehensive account of corrosion manifestations and methodologies for addressing them in structural and industrial design. As such, it is expected to make a valuable reference publication for engineers and scientists interested in the protection of structures and components from harmful and potentially ruinous corrosive action.The collected articles comprising this volume address issues which can be categorised into two main areas. The first is concerned with material science approaches to corrosion, that is, visual or instrumental means of assessing existing behaviour or effectiveness of corrective measures and techniques. The second part of the volume comprises boundary element simulations of cathodic protection schemes for the purpose of predicting and optimising their performance.A number of practical problems are analysed such as: the coating condition on a ballast tank wall; the impressed current cathodic protection of an offshore platform and minimizing a ship's electric and magnetic signature. Topics covered include: Elemental identification; Material loss; Strain fields; Stress corrosion cracking; Corrosion resistance; Fretting corrosion; Contact surface damage; Electrochemical testing; Coating conditions; Cathodic protection; Current density distribution; Pipelines and deep well casings; Electric and magnetic signatures; Coating damage effects; Galvanic corrosion.

In the ten years since the first edition appeared the "renaissance" in Free Radical Polymerization has continued and gained momentum.
In this second revised edition, the authors critically evaluate the findings of the last decade, where necessary reinterpreting earlier work in the light of these ideas, and point to the areas where current and future research is being directed. The overall aim is to provide a framework for further extending our understanding of free radical polymerization and create a definable link between synthesis conditions and polymer structure and properties.
The authors have updated all chapters, and added many new references and two new chapters to reflect the significant advances made in radical polymerization. One new chapter has been devoted to
the area of living radical polymerization which is now responsible for a very substantial fraction of the papers in the field.
In addition to offering polymers with unique compositions and properties not achievable with other methodologies, living radical polymerization has also been combined with other
processes and mechanisms to give structures and architectures that were not previously thought possible.
The developments are seen to have great application particularly in the emerging areas of electronics, biotechnology and nanotechnology.
* A new chapter devoted to the growing field of living radical polymerization
* Seven chapters revised and updated with eight years of new research
* An excellent text suitable for graduates in polymer chemistry and a reference source for researchers and practitioners in radical polymerization

This book provides detailed information on the electrochemistry of technetium compounds. After a brief physico-chemical characterization of this element, it presents the comparative chemistry of technetium, manganese and rhenium. Particular attention is paid to the stability, disproportionation, comproportionation, hydrolysis and polymerization reactions of technetium ions and their influence on the observed redox systems. The electrochemical properties of both inorganic as well as organic technetium species in aqueous and non-aqueous solutions are also discussed. The respective chapters cover the whole spectrum of topics related to the application of technetium in nuclear medicine, electrochemistry of technetium in spent nuclear fuel (including corrosion properties of technetium alloys), and detecting trace amounts of technetium with the aid of electrochemical methods. Providing readers with information not easily obtained in any other single source, the book will appeal to researchers working in nuclear chemistry, nuclear medicine or the nuclear industry.

Written by the inventors and leading experts of this new field, the book results from the International Symposium on "Atomic Switch: Invention, Practical use and Future Prospects" which took place in Tsukuba, Japan on March 27th - 28th, 2017. The book chapters cover the different trends from the science and technology of atomic switches to their applications like brain-type information processing, artificial intelligence (AI) and completely novel functional electronic nanodevices. The current practical uses of the atomic switch are also described. As compared with the conventional semiconductor transistor switch, the atomic switch is more compact (~1/10) with much lower power consumption (~1/10) and scarcely influenced by strong electromagnetic noise and radiation including cosmic rays in space (~1/100). As such, this book is of interest to researchers, scholars and students willing to explore new materials, to refine the nanofabrication methods and to explore new and efficient device architectures.

For many years it was believed that translational symmetry would be the fundamental property of crystal structures of natural and synthetic compounds. It is now recognised that many compounds crystallise without translational symmetry of their atomic structures. "Incommensurate Crystallography" gives a comprehensive account of the superspace theory for the description of crystal structures and symmetries of these incommensurately modulated crystals and incommensurate composite crystals. It thus provides the necessary background for quantitative analysis of incommensurate crystals by methods in Solid State Chemistry and Solid State Physics. The second half of "Incommensurate Crystallography" is devoted to crystallographic methods of structural analysis of incommensurate compounds. Thorough accounts are given of the diffraction by incommensurate crystals, the choice of parameters in structure refinements, and the use of superspace in analysing crystal structures. The presentation of methods of structure determination includes modern methods like the Maximum Entropy Method and Charge Flipping.

The extended and revised edition of this textbook provides essential information for a comprehensive upper-level graduate course on the crystalline growth of semiconductor heterostructures. Heteroepitaxy is the basis of today's advanced electronic and optoelectronic devices, and it is considered one of the most important fields in materials research and nanotechnology. The book discusses the structural and electronic properties of strained epitaxial layers, the thermodynamics and kinetics of layer growth, and it describes the major growth techniques: metalorganic vapor-phase epitaxy, molecular-beam epitaxy, and liquid-phase epitaxy. It also examines in detail cubic and hexagonal semiconductors, strain relaxation by misfit dislocations, strain and confinement effects on electronic states, surface structures, and processes during nucleation and growth. Requiring only minimal knowledge of solid-state physics, it provides natural sciences, materials science and electrical engineering students and their lecturers elementary introductions to the theory and practice of epitaxial growth, supported by references and over 300 detailed illustrations. In this second edition, many topics have been extended and treated in more detail, e.g. in situ growth monitoring, application of surfactants, properties of dislocations and defects in organic crystals, and special growth techniques like vapor-liquid-solid growth of nanowires and selective-area epitaxy.

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters "Ionic Liquid-Liquid Chromatography: A New General Purpose Separation Methodology", "Proteins in Ionic Liquids: Current Status of Experiments and Simulations", "Lewis Acidic Ionic Liquids" and "Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids" are available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.

This book investigates a wide range of phase equilibrium modelling and calculation problems for compositional thermal simulation. Further, it provides an effective solution for multiphase isenthalpic flash under the classical framework, and it also presents a new flash calculation framework for multiphase systems, which can handle phase equilibrium and chemical reaction equilibrium simultaneously. The framework is particularly suitable for systems with many phases and reactions. In this book, the author shows how the new framework can be generalised for different flash specifications and different independent variables. Since the flash calculation is at the heart of various types of compositional simulation, the findings presented here will promote the combination of phase equilibrium and chemical equilibrium calculations in future simulators, aiming at improving their robustness and efficiency.

Lithium air rechargeable batteries are the best candidate for a power source for electric vehicles, because of their high specific energy density. In this book, the history, scientific background, status and prospects of the lithium air system are introduced by specialists in the field. This book will contain the basics, current statuses, and prospects for new technologies. This book is ideal for those interested in electrochemistry, energy storage, and materials science.

This volume explores how ionic liquids are used in different areas of biotechnology. It also provides insights on the interaction of ionic liquids with biomolecules and biomaterials. Ionic liquids have become essential players in the fields of synthesis, catalysis, extraction and electrochemistry, and their unique properties have opened a wide range of applications in biotechnology. Readers will discover diverse examples of the application of ionic liquids as solvents for biomaterials extraction and pretreatment, in enzymatic and whole cell catalysed reaction, and as activation agents for biocatalysis. Particular attention is given to the biologically functionalized ionic liquids employed in medical and pharmaceutical applications. Although ionic liquids are considered "green solvents", the contributing authors will also explore their environmental impact when applied to biotechnology. Chemical, biological and medical scientists interested in ionic liquids and biotechnology will find this work instructive and informative.

This book provides a modern and easy-to-understand introduction to the chemical equilibria in solutions. It focuses on aqueous solutions, but also addresses non-aqueous solutions, covering acid-base, complex, precipitation and redox equilibria. The theory behind these and the resulting knowledge for experimental work build the foundations of analytical chemistry. They are also of essential importance for all solution reactions in environmental chemistry, biochemistry and geochemistry as well as pharmaceutics and medicine. Each chapter and section highlights the main aspects, providing examples in separate boxes. Questions and answers are included to facilitate understanding, while the numerous literature references allow students to easily expand their studies.

This book is a concise introductory guide to understanding the foundations of electrochemistry. By using simplified classroom-tested methods developed while teaching the subject to engineering students, the author explains in simple language an otherwise complex subject that can be difficult to master for most. It provides readers with an understanding of important electrochemical processes and practical industrial applications, such as electrolysis processes, metal electrowinning, corrosion and analytical applications, and galvanic cells such as batteries, fuel cells, and supercapacitors. This powerful tutorial is a great resource for students, engineers, technicians, and other busy professionals who need to quickly acquire a solid understanding of the science of electrochemistry.

This book studies the dynamics of fundamental collective excitations in quantum materials, focusing on the use of state-of-the-art ultrafast broadband optical spectroscopy. Collective behaviour in solids lies at the origin of several cooperative phenomena that can lead to profound transformations, instabilities and phase transitions. Revealing the dynamics of collective excitations is a topic of pivotal importance in contemporary condensed matter physics, as it provides information on the strength and spatial distribution of interactions and correlation. The experimental framework explored in this book relies on setting a material out-of-equilibrium by an ultrashort laser pulse and monitoring the photo-induced changes in its optical properties over a broad spectral region in the visible or deep-ultraviolet. Collective excitations (e.g. plasmons, excitons, phonons...) emerge either in the frequency domain as spectral features across the probed range, or in the time domain as coherent modes triggered by the pump pulse. Mapping the temporal evolution of these collective excitations provides access to the hierarchy of low-energy phenomena occurring in the solid during its path towards thermodynamic equilibrium. This methodology is used to investigate a number of strongly interacting and correlated materials with an increasing degree of internal complexity beyond conventional band theory.

This book presents the most important advances in the class of topological materials and discusses the topological characterization, modeling and metrology of materials. Further, it addresses currently emerging characterization techniques such as optical and acoustic, vibrational spectroscopy (Brillouin, infrared, Raman), electronic, magnetic, fluorescence correlation imaging, laser lithography, small angle X-ray and neutron scattering and other techniques, including site-selective nanoprobes. The book analyzes the topological aspects to identify and quantify these effects in terms of topology metrics. The topological materials are ubiquitous and range from (i) de novo nanoscale allotropes of carbons in various forms such as nanotubes, nanorings, nanohorns, nanowalls, peapods, graphene, etc. to (ii) metallo-organic frameworks, (iii) helical gold nanotubes, (iv) Moebius conjugated polymers, (v) block co-polymers, (vi) supramolecular assemblies, to (vii) a variety of biological and soft-matter systems, e.g. foams and cellular materials, vesicles of different shapes and genera, biomimetic membranes, and filaments, (viii) topological insulators and topological superconductors, (ix) a variety of Dirac materials including Dirac and Weyl semimetals, as well as (x) knots and network structures. Topological databases and algorithms to model such materials have been also established in this book. In order to understand and properly characterize these important emergent materials, it is necessary to go far beyond the traditional paradigm of microscopic structure-property-function relationships to a paradigm that explicitly incorporates topological aspects from the outset to characterize and/or predict the physical properties and currently untapped functionalities of these advanced materials. Simulation and modeling tools including quantum chemistry, molecular dynamics, 3D visualization and tomography are also indispensable. These concepts have found applications in condensed matter physics, materials science and engineering, physical chemistry and biophysics, and the various topics covered in the book have potential applications in connection with novel synthesis techniques, sensing and catalysis. As such, the book offers a unique resource for graduate students and researchers alike.

Separation of Isotopes of Biogenic Elements provides a detailed overview of this area of research covering all aspects from the value of isotope effects to their practical use (equilibrium single-stage isotope effect - kinetics and mass transfer - multiplication of the single-stage isotope separation factor - technological peculiarity of processes) with the purpose of extraction from the natural mixture of the enriched and highly concentrated isotopes. In contrast to traditional books on the theory of isotope separation, the theoretical part of the book describes separation in two-phase processes in counter-flow columns. The experimental part of the book presents systematic analysis of specialists in the field of isotope separation in counter-flow columns. This book will be of interest to scientists, engineers and technical workers engaged in isotope separation processes and isotope application in nuclear physics, medicine, agro-chemistry, biology and other areas. This book may also be used in teaching theory and practical aspects in courses on physical chemistry and Isotope separation of light elements by physicochemical methods.
* summarises current state of isotope research, especially biogenic elements
* covering all aspects from the value of isotope effects to their practical use
* of interest to scientists, engineers and technical workers engaged in isotope separation processes and isotope application

This book presents the applications of ion-exchange materials in the chemical and food industries. It includes topics related to the application of ion exchange chromatography in water softening, purification and separation of chemicals, separation and purification of food products and catalysis. This title is a highly valuable source of knowledge on ion-exchange materials and their applications suitable for postgraduate students and researchers but also to industrial R&D specialists in chemistry, chemical, and biochemical technology. Additionally, this book will provide an in-depth knowledge of ion-exchange column and operations suitable for engineers and industrialists.

This book discusses several new, near-net-shape techniques for fabricating highly reliable, high-performance, complex ceramic parts. In the context of materials design, the creation of high-performance ceramic products of desired shapes has led to the need for new ceramic forming processes. The near-net-shape techniques combine both injection-molding and colloidal-forming processes. Reviewing and summarizing the research and latest advances, the book is divided into 6 parts: (1) the basic theory, development, and application of the colloidal injection molding of ceramics; (2) the tape casting technology; (3) the reliability of the product; (4) the colloidal injection molding of Si3N4 and SiC; (5) low-toxicity systems; and (6) the novel in-situ coagulation casting of ceramic suspensions via controlled release of high-valence counter ions and dispersant removal. It is intended for researchers and graduates in materials science and engineering.

This book presents the optimal auxiliary functions method and applies it to various engineering problems and in particular in boundary layer problems. The cornerstone of the presented procedure is the concept of "optimal auxiliary functions" which are needed to obtain accurate results in an efficient way. Unlike other known analytic approaches, this procedure provides us with a simple but rigorous way to control and adjust the convergence of the solutions of nonlinear dynamical systems. The optimal auxiliary functions are depending on some convergence-control parameters whose optimal values are rigorously determined from mathematical point of view. The capital strength of our procedure is its fast convergence, since after only one iteration, we obtain very accurate analytical solutions which are very easy to be verified. Moreover, no simplifying hypothesis or assumptions are made. The book contains a large amount of practical models from various fields of engineering such as classical and fluid mechanics, thermodynamics, nonlinear oscillations, electrical machines, and many more. The book is a continuation of our previous books "Nonlinear Dynamical Systems in Engineering. Some Approximate Approaches", Springer-2011 and "The Optimal Homotopy Asymptotic Method. Engineering Applications", Springer-2015.