In the 1980's sonochemistry was considered to be a rather restricted branch of chemistry involving the ways in which ultrasound could improve synthetic procedures, predominantly in heterogeneous systems and particularly for organometallic reactions. Within a few years the subject began to expand into other disciplines including food technology, environmental protection and the extraction of natural materials. Scientific interest grew and led to the formation of the European Society of Sonochemistry in 1990 and the launch of a new journal Ultrasonics Sonochemistry in 1994. The subject continues to develop as an exciting and multi-disciplinary science with the participation of not only chemists but also physicists, engineers and biologists. The resulting cross-fertilisation of ideas has led to the rapid growth of interdisciplinary research and provided an ideal way for young researchers to expand their knowledge and appreciation of the ways in which different sciences can interact. It expands scientific knowledge through an opening of the closed doors that sometimes restrict the more specialist sciences. The journey of exploration in sonochemistry and its expansion into new fields of science and engineering is recounted in "Sonochemistry Evolution and Expansion" written by two pioneers in the field. It is unlike other texts about sonochemistry in that it follows the chronological developments in several very different applications of sonochemistry through the research experiences of the two authors Tim Mason and Mircea Vinatoru. Designed for chemists and chemical engineers Written by two experts and practitioners in the subject Volume 1 covers the historical background and evolution of sonochemistry Volume 2 explains the wider applications and expansion of the subject VOLUME 2 Applications and Developments Volume 2 contains six chapters which detail the developments of sonochemistry in fields which continue to attract considerable research and development interest from academia and industry. The topics range from the important developments in chemical synthesis through food technology and materials processing to therapeutic ultrasound. The authors have made contributions to all of these and so the content is written in a way which should be understandable to readers whose expertise may not necessarily be in the individual topic. Each of the applications and developments described help to illustrate not only the diverse nature of sonochemistry but also the unifying theme of the effects of acoustic cavitation on a wide range of procedures.

This thesis makes significant advances to the understanding of bottlebrush polymers. While bottlebrushes have received much attention due to the recent discovery of their unprecedented properties, including supersoftness, ultra-low viscosity, and hyperelasticity, this thesis is the first fundamental investigation at the molecular level that comprises structure and dynamics. Neutron scattering experiments, detailed within, reveal spherical or cylindrical shapes, instead of a random coil conformation. Another highlight is the analysis of the fast dynamics at the sub nm-length scale. The combination of three neutron spectrometers and the development of a new analysis technique enabled the calculation of the mean-square displacement over seven orders of magnitude in time scale. This unprecedented result can be applied to a broad class of samples, including polymers and other materials. The thesis is accessible to scientists from other fields, provides the reader with easily understandable guidelines for applying this analysis to other materials, and has the potential to make a significant impact on the analysis of neutron scattering data.

This book presents a comprehensive overview of state-of-the-art quantum dot photodetectors, including device fabrication technologies, optical engineering/manipulation strategies, and emerging photodetectors with building blocks of novel quantum dots (e.g. perovskite) as well as their hybrid structured (e.g. 0D/2D) materials. Semiconductor quantum dots have attracted much attention due to their unique quantum confinement effect, which allows for the facile tuning of optical properties that are promising for next-generation optoelectronic applications. Among these remarkable properties are large absorption coefficient, high photosensitivity, and tunable optical spectrum from ultraviolet/visible to infrared region, all of which are very attractive and favorable for photodetection applications. The book covers both fundamental and frontier research in order to stimulate readers' interests in developing novel ideas for semiconductor photodetectors at the center of future developments in materials science, nanofabrication technology and device commercialization. The book provides a knowledge sharing platform and can be used as a reference for researchers working in the fields of photonics, materials science, and nanodevices.

This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2019. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe's leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Special numerical techniques are already needed to deal with n x n matrices for large n. Tensor data are of size n x n x...x n=nd, where nd exceeds the computer memory by far. They appear for problems of high spatial dimensions. Since standard methods fail, a particular tensor calculus is needed to treat such problems. This monograph describes the methods by which tensors can be practically treated and shows how numerical operations can be performed. Applications include problems from quantum chemistry, approximation of multivariate functions, solution of partial differential equations, for example with stochastic coefficients, and more. In addition to containing corrections of the unavoidable misprints, this revised second edition includes new parts ranging from single additional statements to new subchapters. The book is mainly addressed to numerical mathematicians and researchers working with high-dimensional data. It also touches problems related to Geometric Algebra.

This book reviews some of the latest developments in the field of water treatment using multi-functional chitosan-based materials. It covers the production of chitosan beads and membranes from chitosan powder, as well as modification techniques for enhancing the material for commercial and industrial purposes. The book summarizes the results of experimental adsorption/desorption studies for elucidating the underlying reaction mechanism of heavy-metal removal from wastewater, presenting an advanced overview of an array of characterization techniques such as Fourier-transform infrared spectroscopy, thermogravimetric analysis, x-ray diffraction, and scanning electron microscopy. Additionally, it features a look at the development and application of specialized engineering software and image analysis for modelling the kinetics of adsorption. This book is ideal for scientists and engineers working in the broader field of environmental materials science. It is all well suited for chemists, as well as industrial and civil engineers, interested in wastewater treatment and mitigation of water pollution

This book discusses recent advances in theoretical-computational studies on the biosynthesis of melanin pigment (melanogenesis). These advances are being driven by the development of high-performance computers, new experimental findings, and extensive work on medical applications involving the control of pigmentation and the treatment of challenging dermatological diseases. Understanding the elementary processes involved in chemical reactions at the atomic scale is important in biochemical reaction design for effective control of the pigmentary system. Accordingly, the book focuses on the elementary steps involved in melanogenesis, which crucially affect the composition of the resulting melanin pigment by means of competitive reactions. The book also addresses reactions analogous to melanogenesis, with a focus on o-quinone reactions, which are especially important for understanding melanogenesis-associated cytotoxicity.

This book covers intentional design aspects for combinations of drugs, single-molecule hybrids with potential or actual multiple actions, pro-drugs which could yield multiple activity outcomes, and future possibilities. The approach of the book is interdisciplinary, and it provides greater understanding of the complex interplay of factors involved in the medicinal chemistry design and laboratory development of multiply active antibacterials. The scope of the book appeals to readers who are researching in the field of antibacterials using the approach of medicinal chemistry design and drug development.

This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and developing various solar cell systems through practical examples. Compared to most existing books in the market, which usually analyze existing solar cell approaches this volume provides a more comprehensive view on the field. Thus, it offers an in-depth discussion of the basic concepts of solar cell design and their development, leading to higher power conversion efficiencies. The book will appeal to readers who are interested in both fundamental and application-oriented research while it will also be an excellent tool for graduates, researchers, and professionals working in the field of photovoltaics and solar cell systems.

This textbook facilitates students' ability to apply fundamental principles and concepts in classical thermodynamics to solve challenging problems relevant to industry and everyday life. It also introduces the reader to the fundamentals of statistical mechanics, including understanding how the microscopic properties of atoms and molecules, and their associated intermolecular interactions, can be accounted for to calculate various average properties of macroscopic systems. The author emphasizes application of the fundamental principles outlined above to the calculation of a variety of thermodynamic properties, to the estimation of conversion efficiencies for work production by heat interactions, and to the solution of practical thermodynamic problems related to the behavior of non-ideal pure fluids and fluid mixtures, including phase equilibria and chemical reaction equilibria. The book contains detailed solutions to many challenging sample problems in classical thermodynamics and statistical mechanics that will help the reader crystallize the material taught. Class-tested and perfected over 30 years of use by nine-time Best Teaching Award recipient Professor Daniel Blankschtein of the Department of Chemical Engineering at MIT, the book is ideal for students of Chemical and Mechanical Engineering, Chemistry, and Materials Science, who will benefit greatly from in-depth discussions and pedagogical explanations of key concepts. Distills critical concepts, methods, and applications from leading full-length textbooks, along with the author's own deep understanding of the material taught, into a concise yet rigorous graduate and advanced undergraduate text; Enriches the standard curriculum with succinct, problem-based learning strategies derived from the content of 50 lectures given over the years in the Department of Chemical Engineering at MIT; Reinforces concepts covered with detailed solutions to illuminating and challenging homework problems.

This book explores the potential of quantum crystallography. The field accompanied the major milestones of x-ray diffraction and it has undergone a rapid evolution in the past few years. For this reason, some reflections are necessary in order to scrutinize the next steps and anticipate the future developments. After a short survey of the historical background and in depth description of the state of the art, some examples are provided of current and future applications of the know-how in this discipline. This implies attracting readership of both experts in the field and neophytes. The former will test their own views with the one exposed in the book; the newcomers, instead, will learn both what has been done and what could be done with quantum crystallography.

Proteins are exposed to various interfacial stresses during drug product development. They are subjected to air-liquid, liquid-solid, and, sometimes, liquid-liquid interfaces throughout the development cycle-from manufacturing of drug substances to storage and drug delivery. Unlike small molecule drugs, proteins are typically unstable at interfaces where, on adsorption, they often denature and form aggregates, resulting in loss of efficacy and potential immunogenicity. This book covers both the fundamental aspects of proteins at interfaces and the quantification of interfacial behaviors of proteins. Importantly, this book introduces the industrial aspects of protein instabilities at interfaces, including the processes that introduce new interfaces, evaluation of interfacial instabilities, and mitigation strategies. The audience that this book targets encompasses scientists in the pharmaceutical and biotech industry, as well as faculty and students from academia in the surface science, pharmaceutical, and medicinal chemistry areas.

This book is designed to serve as a textbook for core courses offered to postgraduate students enrolled in chemistry. This book can also be used as a core or supplementary text for nuclear chemistry courses offered to students of chemical engineering. The book covers various topics of nuclear chemistry like Shell model, fission/fusion reaction, natural radioactive equilibrium series, nuclear reactions carried by various types of accelerators. In addition, it describes the law of decay of radioactivity, type of decay, and interaction of radiation with matter. It explains the difference between ionization counter, scintillation counter and solid state detector. This book also consists of end-of-book problems to help readers aid self-learning. The detailed coverage and pedagogical tools make this an ideal textbook for postgraduate students and researchers enrolled in various chemistry and engineering courses. This book will also be beneficial for industry professionals in the allied fields.

Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book focuses on the first of these methods, ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

This book deals with a central topic at the interface of chemistry and physics-the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

This volume summarises recent developments and highlights new techniques which will define possible future directions for small molecule X-ray crystallography. It provides an insight into how specific aspects of crystallography are developing and shows how they may interact or integrate with other areas of science. The development of more sophisticated equipment and the massive rise in computing power has made it possible to solve the three-dimensional structure of an organic molecule within hours if not minutes. This successful trajectory has resulted in the ability to study ever more complex molecules and use smaller and smaller crystals. The structural parameters for over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of information creates a new set of problems for future generations of scientists. The volume provides some insight into how users of crystallographic structural data banks can navigate their way through a world where "big data" has become the norm. The coupling of crystallography to quantum chemical calculations provides detailed information about electron distributions in crystals affording a much more detailed analysis of bonding than has been possible previously. In quantum crystallography, quantum mechanical wavefunctions are used to extract information about bonding and properties from the measured X-ray structure factors. The advent of quantum crystallography has resulted in form and structure factors derived from quantum mechanics which have been used in advanced refinement and wavefunction fitting. This volume describes how quantum mechanically derived atomic form factors and structure factors are constructed to allow the improved description of the diffraction experiment. It further discusses recent developments in this field and illustrates their applications with a wide range of examples. This volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. It will also be relevant for the community of computational chemists who study chemical systems. Postgraduate students entering the field will benefit from a historical introduction to the way in which scientists have used the data derived from crystallography to develop new structural and bonding models.

This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely "watch" chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding. The volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. Postgraduate students entering the field will benefit from a historical introduction to the subject and a description of those techniques which are currently used. Since X-ray crystallography is used so widely in modern chemistry it will serve to alert senior chemists to those developments which will become routine in coming decades. It will also be of interest to the broad community of computational chemists who study chemical systems.

This graduate level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognised experts in the field. The authors build on the foundation of Lewis- and Pauling-like localized structural and hybridization concepts to present a book that is directly based on current ab-initio computational technology. The presentation is highly visual and intuitive throughout, based on the recognizable and transferable graphical forms of natural bond orbitals (NBOs) and their spatial overlaps in the molecular environment. The book shows applications to a broad range of molecular and supramolecular species of organic, inorganic and bioorganic interest. Hundreds of orbital illustrations help to convey the essence of modern NBO concepts for those with no extensive background in the mathematical machinery of the Schroedinger equation. This book will appeal to those studying chemical bonding in relation to chemistry, chemical engineering, biochemistry and physics.

This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.

This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.

This book deals with the basic principles and techniques of nonequilibrium statistical mechanics. The importance of this subject is growing rapidly in view of the advances being made, both experimentally and theoretically, in statistical physics, chemical physics, biological physics, complex systems and several other areas. The presentation of topics is quite self-contained, and the choice of topics enables the student to form a coherent picture of the subject. The approach is unique in that classical mechanical formulation takes center stage. The book is of particular interest to advanced undergraduate and graduate students in engineering departments.

This book provides advanced undergraduate and graduate students with an overview of the fundamentals of cold and ultracold chemistry. Beginning with definitions of what cold and ultracold temperatures mean in chemistry, the book then takes the student through the essentials of scattering theory (classical and quantum mechanical), light-matter interaction, reaction dynamics and Rydberg physics. The author aims to show the reader the richness of the topic while motivating students to understand the fundamentals of these intriguing reactions and underlying connecting relationships. Including material which was previously only found in specialized review articles, this book provides students working in the fields of ultracold gases, chemical physics and physical chemistry with the tools they need to immerse themselves in the realm of cold and ultracold chemistry. This book opens up the exciting chemical laws which govern chemistry at low temperatures to the next generation of researchers.

This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.

This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which "big-data" generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering.