This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in: fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco

Despite the fact that crystals make up an estimated 80% of chemical and pharmaceutical products, few resources exist that provide practical guidance on achieving precision control of their size and size distribution. Based on a model developed by the author and his colleagues, Precision Crystallization: Theory and Practice of Controlling Crystal Size presents scientists and product engineers with the tools to control crystal nucleation, enabling them to ultimately control crystal size and size distribution for batch and continuous crystallizations. At the cutting edge of crystallization science and technology, this volume presents information never before available. Introducing the Balanced Nucleation and Growth (BNG) model, the book demonstrates how the results of the nucleation process are quantitatively related to practical experimental control values such as: reaction addition rate crystal solubility temperature residence time (continuous crystallizations) the effect of ripening agents (crystal supersizing) during nucleation the effect of crystal growth restrainers (crystal nanosizing) during nucleation control of renucleation The author shows how the BNG theory predicts previously unknown phenomena and also how it corrects erroneous perceptions of the importance of reaction volume on the outcome of crystal nucleation. Going above and beyond classical nucleation theories which rely to a large extent on guesswork, the BNG model gives precise guidance to scientists working in a range of critical areas, leading to promising implications for research, quality control, product development, production processes, pilot plant operations, and manufacturing.

A brief historical account of the background leading to the publication of the first four editions of the World Directory of Crystallographers was presented by G. Boom in his preface to the Fourth Edition, published late in 1971. That edition was produced by traditional typesetting methods from compilations of biographical data prepared by national Sub-Editors. The major effort required to produce a directory by manual methods provided the impetus to use computer techniques for the Fifth Edition. The account of the production of the first computer assisted Directory was described by S.C. Abrahams in the preface of the Fifth Edition. Computer composition, which required a machine readable data base, offered several major advantages. The choice of typeface and range of characters was flexible. Corrections and additions to the data base were rapid and, once established, it was hoped updating for future editions would be simple and inexpensive. The data base was put to other Union uses, such as preparation of mailing labels and formulation of lists of crystallographers with specified common fields of interest. The Fifth Edition of the World Directory of Crystallographers was published in June of 1977, the Sixth in May of 1981. The Subject Indexes for the Fifth and Sixth Editions were printed in 1978 and 1981 respectively, both having a limited distribution.

In the last decade mathematical crystallography has found increasing interest. Siginificant results have been obtained by algebraic, geometric, and group theoretic methods. Also classical crystallography in three-dimen sional Euclidean space has been extended to higher dimen sions in order to understand better the dimension independent crystallographic properties. The aim of this note is to introduce the reader to the fascinating and rich world of geometric crystallography. The prerequisites for reading it are elementary geometry and topological notations, and basic knowledge of group theory and linear algebra. Crystallography is geometric by its nature. In many cases, geometric arguments are the most appropriate and can thus best be understood. Thus the geometric point of view is emphasized here. The approach is axiomatic start ing from discrete point sets in Euclidean space. Symmetry comes in very soon and plays a central role. Each chapter starts with the necessary definitions and then the subject is treated in two- and three-dimensional space. Subsequent sections give an extension to higher dimensions. Short historical remarks added at the end of the chapters will show the development of the theory. The chapters are main ly self-contained. Frequent cross references, as well as an extended subject index, will help the reader who is only interested in a particular subject."

Liquid crystal displays were discovered in the 1960s, and today we continue to enjoy the benefits of that fundamental discovery and its translation into a wide variety of products. Like liquid crystals, polymers are unusual materials, and have similarly enjoyed a great deal of research attention because of their vast applications and uses and complex fundamental properties. The combination of liquid crystal and polymer properties produces a broad array of new effects-spanning from densely crosslinked, rigid polymer networks to weakly crosslinked elastomers-that are not simply manifestations of either native liquid crystals or polymers alone. Cross-Linked Liquid Crystalline Systems brings together liquid crystal and polymer systems and their variations. The field, much like traditional liquid crystals, is one of an interdisciplinary nature with a broad spectrum, from the very fundamental questions of nature to a myriad of practical uses. There seems to be no shortage of unusual properties and far-reaching applications in densely crossed-linked liquid crystal systems and liquid crystal elastomers. These systems provide a rich new avenue for both fundamental and applied research and continue to fascinate scientists and engineers. Specifically, this book covers: Cross-linked networks created from reactive mesogen materials Manipulation of liquid crystalline by external constraints Advances in liquid crystal display screen technology Physical and electromagnetic properties of elastomers and magnetic gels Computer simulations and theory of liquid crystal polymeric networks and elastomers Side-on nematic liquid-crystalline elastomers for artificial muscle applications Liquid crystal display technology has driven much of the fundamental research in crosslinked liquid crystalline systems. The systems' ability to enforce three-di

Crystallography is one of the most multidisciplinary sciences, with roots in fields as varied as mathematics, physics, chemistry, biology, materials science, computation and earth and planetary science. The structural knowledge gained from crystallography has been instrumental in acquiring new levels of understanding in numerous scientific areas. Perspectives in Crystallography provides an overview of the current state of the field, reviews its historical origins and explains how crystallography contributes to the sustainability of life. This book resonates with the recent United Nations and UNESCO International Year of Crystallography, a celebration of its achievements and importance, undertaken with the International Union of Crystallography. The author of this book is the editor in chief of Crystallography Reviews, where some of the contents have been previously published. Here, subjects of interest to specialists and non-specialists have been brought together in a single source. The book opens with a description of the ways to explain crystallography to diverse general audiences. It also addresses various topics in crystallography, including: The evolution and importance of synchrotron radiation to crystallography The structural chemistry and biology of colouration in marine crustacea Predicting protonation states of proteins versus crystallographic experimentation The book then offers a projection of crystal structure analysis in the next 100 years and concludes by emphasizing the societal impacts of crystallography that allow for sustainability of life. Perspectives in Crystallography offers a threefold look into the past, present and long-term development and relevance of crystal structure analysis. It is concerned not only with the state of the field, but with its role in the perpetuation of life on earth. As such, it is a reference of vital interest to a bro

This book introduces the growing problem of microplastics pollution in the soil and aquatic environment and its interaction with other chemical pollutants. Further, it provides a detailed review of existing analysis techniques for characterization, separation, and quantification of microplastics including their merits and demerits with possible suggestions. Additionally, the regulatory need and actions for improving the economic and quality of plastic recycling, curbing microplastic littering, and stakeholders, researchers, and recyclers challenges are reviewed comprehensively. Priorities are identified to bridge the knowledge gaps for appropriate management of existing challenges. Features: Provides a comprehensive description of the fate and environmental impact of microplastics, along with various characterization methods Overviews the interaction of microplastics with other toxic chemicals and further their transportation in environment Explains how microplastics enter in environment and its effect on biota and human health Analyses existing analytical techniques for characterization of microplastics Describes societal awareness related to use of plastic and discarding This book focusses on graduate students, researchers in environmental engineering, ecological engineering, chemical and biological engineering, plastics and material sciences/engineering, waste management. materials science.

Introduction to Liquid Crystals: Chemistry and Physics, Second Edition relies on only introductory level chemistry and physics as the foundation for understanding liquid crystal science. Liquid crystals combine the material properties of solids with the flow properties of fluids. As such they have provided the foundation for a revolution in low-power, flat-panel display technology (LCDs). In this book, the essential elements of liquid crystal science are introduced and explained from the perspectives of both the chemist and physicist. This new edition relies on only introductory level physics and chemistry as the foundation for understanding liquid crystal science and is, therefore, ideal for students and recent graduates. Features Introduces and explains the essential elements of liquid crystal science, including discussion of how liquid crystals have been utilized for innovative and important applications. New to this edition are over 300 figures, 90 end-of chapter exercises, and an increased scope that includes recent developments. Combines the knowledge of two eminent scientists in the field; they have fully updated and expanded the text to cover undergraduate/graduate course work as well as current research in what is now a billion-dollar industry. Immerses the reader in the vocabulary, structures, data, and kinetic models, rapidly building up an understanding of the theories and models in current use. Begins with a historical account of the discovery of liquid crystals and continues with a description of how different phases are generated and how different molecular architectures affect liquid crystal properties.

This book walks you through the fundamental deformation and damage mechanisms. It lends the reader the key to open the doors into the maze of deformation/fracture phenomena under various loading conditions. Furthermore it provides the solution method to material engineering design and analysis problems, for those working in the aerospace, automotive or energy industries. The book introduces the integrated creep-fatigue theory (ICFT) that considers holistic damage evolution from surface/subsurface crack nucleation to propagation in coalescence with internally-distributed damage/discontinuities.

The field of crystal engineering concerns the design and synthesis of molecular crystals with desired properties. This requires an in-depth understanding of the intermolecular interactions within crystal structures. This new book brings together the latest information and theories about intermolecular bonding, providing an introductory text for graduates. The book is divided into three parts. The first part covers the nature, physical meaning and methods for identification and analysis of intermolecular bonds. The second part explains the different types of bond known to occur in molecular crystals, with each chapter written by a specialist in that specific bond type. The final part discusses the cooperativity effects of different bond types present in one solid. This comprehensive textbook will provide a valuable resource for all students and researchers in the field of crystallography, materials science and supramolecular chemistry.

This new fourth edition of the standard text on atomic-resolution transmission electron microscopy (TEM) retains previous material on the fundamentals of electron optics and aberration correction, linear imaging theory (including wave aberrations to fifth order) with partial coherence, and multiple-scattering theory. Also preserved are updated earlier sections on practical methods, with detailed step-by-step accounts of the procedures needed to obtain the highest quality images of atoms and molecules using a modern TEM or STEM electron microscope. Applications sections have been updated - these include the semiconductor industry, superconductor research, solid state chemistry and nanoscience, and metallurgy, mineralogy, condensed matter physics, materials science and material on cryo-electron microscopy for structural biology. New or expanded sections have been added on electron holography, aberration correction, field-emission guns, imaging filters, super-resolution methods, Ptychography, Ronchigrams, tomography, image quantification and simulation, radiation damage, the measurement of electron-optical parameters, and detectors (CCD cameras, Image plates and direct-injection solid state detectors). The theory of Scanning transmission electron microscopy (STEM) and Z-contrast are treated comprehensively. Chapters are devoted to associated techniques, such as energy-loss spectroscopy, Alchemi, nanodiffraction, environmental TEM, twisty beams for magnetic imaging, and cathodoluminescence. Sources of software for image interpretation and electron-optical design are given.

Liquid Crystal Sensors discusses novel applications of liquid crystals that lie beyond electrically driven optical switches and displays. The main focus is on recent progress in the area of sensors based on low molar mass and polymer liquid crystals. This area of research became "hot" in recent years since the possibilities for applications of liquid crystal sensors are growing in many areas, ranging from the detection of mechanical displacements to the detection of environmental pollutants and chemical agents. This book is well-suited for students, as well as scientists from different backgrounds. For students and researchers new to the field, it gives a thorough introduction. For experienced researchers it shows the latest breakthroughs and serves as an inspiration for solving problems or sparking new ideas. Key Features: Emphasizes how liquid crystals are extremely sensitive to external stimuli and therefore can be used for the construction of stimuli-responsive devices, such as sensors Includes the contributions of editors who are deeply involved in the field and author chapters on hot topics such as the sensitivity of liquid crystals to pollutants, UV light, and strain Provides an exclusive on LC sensors where having the data in one place will be very useful to the community Gives more information on sensors and broadens the scope by having a contributed volume rather than authored Combines recent data on advances in the area of liquid crystal sensors that includes many types of liquid crystal materials

This book presents the reader with a fresh and unconventional approach to teaching crystallographic symmetry. Whereas traditional crystallography textbooks make a heavy use of algebra and rapidly become very technical, this book adopts in the first few chapters a 'pictorial' approach based on the symmetry diagrams of the International Tables for Crystallography. Readers are led step-by-step through simple 'frieze' and 'wallpaper' patterns, with many examples from the visual arts. At the end of chapter 3 they should be able to identify and analyse all these simple symmetries and apply to them the nomenclature and symbols of the International Tables. Mathematical formalism is introduced later on in the book, and by that time the reader will have gained a solid intuitive grasp of the subject matter. This book will provide graduate students, advanced undergraduate students and practitioners in physics, chemistry, earth sciences and structural biology with a solid foundation to master the International Tables of Crystallography, and to understand the relevant literature.

The fascinating world of intermetallics is largely unexplored. There are many exciting physical properties and important technological applications of intermetallics, from magnetism to superconductivity. The main focus of this book is on the statistics, topology and geometry of crystal structures and structure types of intermetallic phases. The underlying physics, in particular chemical bonding, is discussed whenever it helps understand the stability of structures and the origin of their physical properties. The authors' approach, based on the statistical analysis of more than twenty thousand intermetallic compounds in the data base Pearson's Crystal Data, uncovers important structural relationships and illustrates the relative simplicity of most of the general structural building principles. It also shows that a large variety of actual structures can be related to a rather small number of aristotypes. The text aims to be readable and beneficial in one way or another to everyone interested in intermetallic phases, from graduate students to experts in solid state chemistry and physics, and materials science. For that purpose it avoids the use of enigmatic abstract terminology for the classification of structures. Instead, it focuses on the statistical analysis of crystal structures and structure types in order to draw together a larger overview of intermetallics, and indicate the gaps in it - areas still to be explored, and potential sources of worthwhile research. The text should be read as a reference guide to the incredibly rich world of intermetallic phases.

'To summarise, Professor Ladd has written a highly engaging text designed to provide the underlying principles of crystal structure determination through X-ray diffraction data. This text would be most appropriate for an early stage postgraduate or researcher interested in learning both the underlying principles of crystallography and gaining some practice with structure-solving software.'Contemporary PhysicsDesigned for those who wish to understand and engage with the principles behind the process of crystal structure determination by X-ray diffraction, this title contains a comprehensive series of chapters, each of which concludes with a set of problems, for which solutions are provided. An ideal resource for senior undergraduates and early-stage postgraduates, The Essence of Crystallography has an accompanying website with programs written for the text, including an interactive simulation of crystal structure determination using prepared intensity data sets.

The scanning tunneling microscope and the atomic force microscope, both capable of imaging and manipulating individual atoms, were crowned with the Nobel Prize in Physics in 1986, and are the cornerstones of nanotechnology today. The first edition of this book has nurtured numerous beginners and experts since 1993. The second edition is a thoroughly updated version of this 'bible' in the field. The second edition includes a number of new developments in the field. Non-contact atomic-force microscopy has demonstrated true atomic resolution. It enables direct observation and mapping of individual chemical bonds. A new chapter about the underlying physics, atomic forces, is added. The chapter on atomic force microscopy is substantially expanded. Spin-polarized STM has enabled the observation of local magnetic phenomena down to atomic scale. A pedagogical presentation of the basic concepts is included. Inelastic scanning tunneling microscopy has shown the capability of studying vibrational modes of individual molecules. The underlying theory and new instrumentation are added. For biological research, to increase the speed of scanning to observe life phenomena in real time is a key. Advances in this direction are presented as well. The capability of STM to manipulate individual atoms is one of the cornerstones of nanotechnology. The theoretical basis and in particular the relation between tunneling and interaction energy are thoroughly presented, together with experimental facts.

The year 2012 marked the centenary of one of the most significant discoveries of the early twentieth century, the discovery of X-ray diffraction (March 1912, by Laue, Friedrich and Knipping) and of Bragg's law (November 1912). The discovery of X-ray diffraction confirmed the wave nature of X-rays and the space-lattice hypothesis. It had two major consequences: the analysis of the structure of atoms, and the determination of the atomic structure of materials. This had a momentous impact in chemistry, physics, mineralogy, material science, biology and X-ray spectroscopy. The book relates the discovery itself, the early days of X-ray crystallography, and the way the news of the discovery spread round the world. It explains how the first crystal structures were determined by William Bragg and his son Lawrence, and recounts which were the early applications of X-ray crystallography in chemistry, mineralogy, materials science, physics, biological sciences and X-ray spectroscopy. It also tells how the concept of space lattice developed since ancient times up to the nineteenth century, and how our conception of the nature of light has changed over time. The contributions of the main actors of the story, prior to the discovery, at the time of the discovery and immediately afterwards, are described through their writings and are put into the context of the time, accompanied by brief biographical details. This thoroughly researched account on the multiple faces of a scientific specialty, X-ray crystallography, is aimed both at the scientists, who rarely subject the historical material of past discoveries in their field to particular scrutiny with regard to the historical details and at the historians of science who often lack the required expert knowledge to scrutinize the involved technical content in sufficient depth (M. Eckert - Metascience).

This book provides a clear and very broadly based introduction to crystallography, light, X-ray and electron diffraction - a knowledge which is essential to students in a wide range of scientific disciplines but which is otherwise generally covered in subject-specific and more mathematically detailed texts. The text is also designed to appeal to the more general reader since it shows, by historical and biographical references, how the subject has developed from the work and insights of successive generations of crystallographers and scientists. The book shows how an understanding of crystal structures, both inorganic and organic may be built up from simple ideas of atomic and molecular packing. Beginning with (two dimensional) examples of patterns and tilings, the concepts of lattices, symmetry point and space groups are developed. 'Penrose' tilings and quasiperiodic structures are also included. The reciprocal lattice and its importance in understanding the geometry of light, X-ray and electron diffraction patterns is explained in simple terms, leading to Fourier analysis in diffraction, crystal structure determination, image formation and the diffraction-limited resolution in these techniques. Practical X-ray and electron diffraction techniques and their applications are described. A recurring theme is the common principles: the techniques are not treated in isolation. The fourth edition has been revised throughout, and includes new sections on Fourier analysis, Patterson maps, direct methods, charge flipping, group theory in crystallography, and a new chapter on the description of physical properties of crystals by tensors (Chapter 14).

Focusing on the physical properties of diamond and sapphire, this monograph provides readers with essential details on crystal structure and growth, mechanical properties, thermal properties, optical properties, light scattering of diamond and sapphire crystals, and sapphire lasers. Various physical properties are comprehensively discussed: Mechanical properties include hardness, tensile strength, compressive strength, and Young's modulus. Thermal properties include thermal expansion, specific heat, and thermal conductivity. Optical properties of diamond and sapphire include transmission, refractive index, and absorption. Light scattering includes Raman scattering and Brillouin scattering. Sapphire lasers include chromium-doped and titanium-doped lasers. Aimed at researchers and industry professionals working in materials science, physics, electrical engineering, and related fields, this monograph is the first to concentrate solely on physical properties of these increasingly important materials.

Plasmonic nanoparticles (NPs) represent an outstanding class of nanomaterials that have the capability to localize light at the nanoscale by exploiting a phenomenon called localized plasmon resonance. The book is aimed at reviewing recent efforts devoted to utilize NPs in many research fields, such as photonics, optics, and plasmonics. In this framework, particular interest is devoted to active plasmonics, a quite broad concept that indicates those applications in which NPs play an active role, like realization of gain-assisted means, utilization of NPs embedded in liquid crystalline and flexible materials, and exploitation of renewable solar energy. The book puts together contributions from outstanding research groups in the field of plasmonic nanomaterials all over the world. It provides basic and advanced knowledge in the fields of plasmonics, photonics, and optics and covers research on plasmonic nanomaterials for applications ranging from plasmonics to photonics.

The terms 'liquid crystal' or 'liquid crystal display' (LCD) are recognized in the context of flat-screen televisions, but the properties and history of liquid crystals are little known. This book tells the story of liquid crystals, from their controversial discovery at the end of the nineteenth century, to their eventual acceptance as another state of matter to rank alongside gases, liquids, and solids. As their story unfolds, the scientists involved and their works are put into illuminating broader socio-political contexts. In recent years, liquid crystals have had a major impact on the display industry, culminating in the now widely available flat-screen televisions. This development is described in detail over three chapters, and the basic science behind it is explained in simple terms accessible to a general reader. New applications of liquid crystals in materials, biosystems, medicine, and technology are also explained. The authors' approach to the subject defines a new genre of popular science books. The historical background to the scientific discoveries is given in detail, and the personal communications between the scientists involved are explored. The book tells the story of liquid crystals, but it also shows that scientific discovery and exploitation relies on human interactions, and the social and political environments in which they operate.

Kepler's essay, On the Six-Cornered Snowflake, provides the first published evidence of the ideas of regular arrangements and close-packing which have proved fundamental to crystallography. In it, Kepler ponders on the problem of why snowflakes are hexagonal, two centuries before the first successful steps were taken towards its solution. The purpose of this volume is to display the historical, literary, scientific, and philosophical treasures of Kepler's essay. The book includes the modernized text of the 1611 Latin edition, with an English translation by Colin Hardie on the opposite pages. The text is accompanied by an introduction giving details of the history of the work, and two essays; Professor B. J. Mason's discussion of the scientific meaning and validity of Kepler's arguments and their relation to the history of crystallography and of space filling, and L. L. Whyte's examination of Kepler's facultas formatrix in relation to the history of philosophical and scientific ideas on the genesis of forms.

Small-angle scattering of X-rays (SAXS) and neutrons (SANS) is an established method for the structural characterization of biological objects in a broad size range from individual macromolecules (proteins, nucleic acids, lipids) to large macromolecular complexes. SAXS/SANS is complementary to the high resolution methods of X-ray crystallography and nuclear magnetic resonance, allowing for hybrid modeling and also accounting for available biophysical and biochemical data. Quantitative characterization of flexible macromolecular systems and mixtures has recently become possible. SAXS/SANS measurements can be easily performed in different conditions by adding ligands or binding partners, and by changing physical and/or chemical characteristics of the solvent to provide information on the structural responses. The technique provides kinetic information about processes like folding and assembly and also allows one to analyze macromolecular interactions. The major factors promoting the increasingly active use of SAXS/SANS are modern high brilliance X-ray and neutron sources, novel data analysis methods, and automation of the experiment, data processing and interpretation. In this book, following the presentation of the basics of scattering from isotropic macromolecular solutions, modern instrumentation, experimental practice and advanced analysis techniques are explained. Advantages of X-rays (rapid data collection, small sample volumes) and of neutrons (contrast variation by hydrogen/deuterium exchange) are specifically highlighted. Examples of applications of the technique to different macromolecular systems are considered with specific emphasis on the synergistic use of SAXS/SANS with other structural, biophysical and computational techniques.

The first systematic experiments in neutron scattering were carried out in the late 1940s using fission reactors built for the nuclear power programme. Crystallographers were amongst the first to exploit the new technique, but they were soon followed by condensed matter physicists and chemists. Engineers and biologists are the most recent recruits to the club of neutron users. The aim of the book is to provide a broad survey of the experimental activities of all these users. There are many specialist monographs describing particular examples of the application of neutron scattering: fifteen of such monographs have been published already in the Oxford University Press series edited by S. Lovesey and E. Mitchell. However this book will appeal to newcomers to the field of neutron scattering, who may be intimidated by the bewildering array of instruments at central facilities (such as the Institut Laue Langevin in France, the ISIS Laboratory in the UK, or the PSI Laboratory in Switzerland), and who may be uncertain as to which instrument to use.

In 1984 physicists discovered a monster in the world of crystallography, a structure that appeared to contain five-fold symmetry axes, which cannot exist in strictly periodic structures. Such quasi-periodic structures became known as quasicrystals. A previously formulated theory in terms of higher dimensional space groups was applied to them and new alloy phases were prepared which exhibited the properties expected from this model more closely. Thus many of the early controversies were dissolved. In 2011, the Nobel Prize for Chemistry was awarded to Dan Shechtman for the discovery of quasicrystals. This primer provides a descriptive approach to the subject for those coming to it for the first time. The various practical, experimental, and theoretical topics are dealt with in an accessible style. The book is completed by problem sets and there is a computer program that generates a Penrose lattice.