Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

Diffuse X-ray scattering is a rich source of local structural information over and above that obtained by conventional crystal structure determination. The main aim of the book is to show how computer simulation of a model crystal provides a general method by which diffuse scattering of all kinds and from all types of materials can be interpreted and analysed. Since the first edition was published in 2004 there have been major improvements both in the experimental methods for recording diffuse scattering and in our ability to analyse it. The advent of new and better detectors means that fully 3-dimensional diffuse scattering data can be collected routinely for even quite small samples and computational power that is now available has continued its upward trend, meaning modelling calculations inconceivable in 2004 are now routine. The final part of the book traces these recent developments and outlines their future potential in the field.

This monograph provides the first extensive treatment of magnetic small-angle neutron scattering (SANS). The theoretical background required to compute magnetic SANS cross sections and correlation functions related to long-wavelength magnetization structures is laid out. The concepts are scrutinized based on the discussion of experimental neutron data. Regarding prior background knowledge, some familiarity with the basic magnetic interactions and phenomena as well as scattering theory is desired. Besides exposing the different origins of magnetic SANS, and furnishing the basics of the magnetic SANS technique in early chapters, a large part of the book is devoted to a comprehensive treatment of the continuum theory of micromagnetics, as it is relevant for the study of the elastic magnetic SANS cross section. Analytical expressions for the magnetization Fourier components allow to highlight the essential features of magnetic SANS and to analyze experimental data both in reciprocal, as well as in real space. Later chapters provide an overview on the magnetic SANS of nanoparticles and so-called complex systems (e.g., ferrofluids, magnetic steels, spin glasses and amorphous magnets). It is this subfield where major progress is expected to be made in the coming years, mainly via the increased usage of numerical micromagnetic simulations (Chapter 7), which is a very promising approach for the understanding of the magnetic SANS from systems exhibiting nanoscale spin inhomogeneity.

Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

Neutron scattering is arguably the most powerful technique available for looking inside materials and seeing what the atoms are doing. This textbook provides a comprehensive and up-to-date account of the many different ways neutrons are being used to investigate the behaviour of atoms and molecules in bulk matter. It is written in a pedagogical style, and includes many examples and exercises. Every year, thousands of experiments are performed at neutron scattering facilities around the world, exploring phenomena in physics, chemistry, materials science, as well as in interdisciplinary areas such as biology, materials engineering, and cultural heritage. This book fulfils a need for a modern and pedagogical treatment of the principles behind the various different neutron techniques, in order to provide scientists with the essential formal tools to design their experiments and interpret the results. The book will be of particular interest to researchers using neutrons to study the atomic-scale structure and dynamics in crystalline solids, simple liquids and molecular fluids by diffraction techniques, including small-angle scattering and reflectometry, and by spectroscopic methods, ranging from conventional techniques for inelastic and quasielastic scattering to neutron spin-echo and Compton scattering. A comprehensive treatment of magnetic neutron scattering is given, including the many and diverse applications of polarized neutrons.

Crystals have fascinated us for centuries with their beauty and symmetry, and have often been invested with magical powers. The use of X-ray diffraction, first pioneered in 1912 by father and son William and Lawrence Bragg, enabled us to probe the structure of molecules, and heralded the scientific study of crystals, leading to an understanding of their atomic arrangements at a fundamental level. The new discipline, called X-ray crystallography, has subsequently evolved into a formidable science that underpins many other scientific areas. Starting from the determination of the structures of very simple crystals, such as that of common salt, today it has become almost routine to determine the positions of tens of thousands of atoms in a crystal. In this Very Short Introduction Mike Glazer shows how the discoveries in crystallography have been applied to the creation of new and important materials, to drugs and pharmaceuticals and to our understanding of genetics, cell biology, proteins, and viruses. Tracing the history of crystallography, he analyses astonishing developments in new sources of X-rays, as well as of neutrons, and in electron microscopy, and considers the impact they have on the study of crystals today. ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.

Continuous crystallization is an area of intense research, with particular respect to the pharmaceutical industry and fine chemicals. Improvements in continuous crystallization technologies offer chemical industries significant financial gains, through reduced expenditure and operational costs, and consistent product quality. Written by well-known leaders in the field, The Handbook of Continuous Crystallization presents fundamental and applied knowledge, with attention paid to application and scaling up, and the burgeoning area of process intensification. Beginning with concepts around crystallization techniques and control strategies, the reader will learn about experimental methods and computational tools. Case studies spanning fine and bulk chemicals, the pharmaceutical industry, and employing new mathematical tools, put theory into context.

A comprehensive and approachable introduction to crystallography -- now updated in a valuable new edition

The Second Edition of this well-received book continues to offer the most concise, authoritative, and easy-to-follow introduction to the field of crystallography. Dedicated to providing a complete, basic presentation of the subject that does not assume a background in physics or math, the book's content flows logically from basic principles to methods, such as those for solving phase problems, interpretation of Patterson maps and the difference Fourier method, the fundamental theory of diffraction and the properties of crystals, and applications in determining macromolecular structure.

This new edition includes a vast amount of carefully updated materials, as well as two completely new chapters on recording and compiling X-ray data and growing crystals of proteins and other macromolecules.

Richly illustrated throughout to clarify difficult concepts, this book takes a non-technical approach to crystallography that is ideal for professionals and graduate students in structural biology, biophysics, biochemistry, and molecular biology who are studying the subject for the first time.

Sir Isaac Newton once declared that his momentous discoveries were only made thanks to having 'stood on the shoulders of giants'. The same might also be said of the scientists James Watson and Francis Crick. Their discovery of the structure of DNA was, without doubt, one of the biggest scientific landmarks in history and, thanks largely to the success of Watson's best-selling memoir 'The Double Helix', there might seem to be little new to say about this story. But much remains to be said about the particular 'giants' on whose shoulders Watson and Crick stood. Of these, the crystallographer Rosalind Franklin, whose famous X-ray diffraction photograph known as 'Photo 51' provided Watson and Crick with a vital clue, is now well recognised. Far less well known is the physicist William T. Astbury who, working at Leeds in the 1930s on the structure of wool for the local textile industry, pioneered the use of X-ray crystallography to study biological fibres. In so doing, he not only made the very first studies of the structure of DNA culminating in a photo almost identical to Franklin's 'Photo 51', but also founded the new science of 'molecular biology'. Yet whilst Watson and Crick won the Nobel Prize, Astbury has largely been forgotten. The Man in the Monkeynut Coat tells the story of this neglected pioneer, showing not only how it was thanks to him that Watson and Crick were not left empty-handed, but also how his ideas transformed biology leaving a legacy which is still felt today.

Small angle solution scattering (SAS) is increasingly being applied to biological problems. It is a complementary technique that, when applied in appropriate circumstances with carefully structured questions, can provide unique information not available from other techniques. While small angle solution scattering has been around for some time, a confluence of recent developments has dramatically enhanced its power. Intense third generation X-ray sources, low noise detectors, development of new algorithms and the computational power to take advantage of these have all matured, and use of free-electron x-ray laser sources is on the horizon. Whole new classes of experiments and analyses have been created as a result. These include the generation of molecular envelopes, the ability to do time-resolved studies, and the ability to account for structural changes using modelling based on the SAS data. The technical improvements have also reduced the amount of time and material needed to carry out an experiment. Beamtime at synchrotron sources is in demand, workshops on the subject are popular and researchers adopting the technique as part of their repertoire are growing. With these in mind, this book was written to guide structural biologists who may wish to adopt the technique, understand its strengths and weaknesses or just have a general interest in its potential.

A complete account of the theory of the diffraction of X-rays by crystals, with particular reference to the processes of determining the structures of protein molecules. This book is aimed primarily at structural biologists and biochemists but will also be valuable to those entering the field with a background in physical sciences or chemistry. It may be used at any post-school level, and develops from first principles all relevant mathematics, diffraction and wave theory, assuming no mathematical knowledge beyond integral calculus. The book covers a host of important topics in the area, including: - The practical aspects of sample preparation and X-ray data collection, using both laboratory and synchrotron sources - Data analysis at both theoretical and practical levels - The important role played by the Patterson function in structure analysis, by both molecular replacement and experimental phasing approaches - Methods for improving the resulting electron density map - The theoretical basis of methods used in refinement of protein crystal structures - In-depth explanation of the crucial task of defining the binding sites of ligands and drug molecules - The complementary roles of other diffraction methods: these reveal further detail of great functional importance in a crystal structure.

Multi-component crystalline systems or co-crystals have received tremendous attention from academia and industry alike in the past decade. Applications of co-crystals are varied and are likely to positively impact a wide range of industries dealing with molecular solids. Co-crystallization has been used to improve the properties and performance of materials from pharmaceuticals to energetic materials, as well as for separation of compounds. This book combines co-crystal applications of commercial and practical interest from diverse fields in to a single volume. It also examines effective structural design of co-crystals, and provides insights into practical synthesis and characterization techniques. Providing a useful resource for postgraduate students new to applied co-crystal research and crystal engineering, it will also be of interest to established researchers in academia or industry.

Crystallography is an interdisciplinary science covering a wide area, from biology to earth sciences, mathematics and materials science. Its role is growing, owing to the contribution crystallography can offer to the understanding of such diverse fields as biological structures, high-temperature superconductors, mineral properties, and phase transitions. The book describes both the theoretical bases and applications of different areas interacting with crystallography. As with the first and second editions, it is organized as a collection of chapters written by recognized specialists, with all contributions being harmonized into a unified whole. The main text is devoted to the presentation of basics; the appendices deal with specialist aspects. In this third edition topics have been updated so as to document the present state of the art: emphasis is placed upon areas of current research.
To facilitate learning and make teaching more effective, new illustrations have been introduced. As with the second edition, a software package is included via the book's OUP web site: modern graphics will help users to better understand the basics of this science via three-dimensional images, simulation of experiments, and exercises.

This book aims to explain how and why the detailed three-dimensional architecture of molecules can be determined by an analysis of the diffraction patterns obtained when X rays or neutrons are scattered by the atoms in single crystals. Part 1 deals with the nature of the crystalline state, diffraction generally, and diffraction by crystals in particular, and, briefly, the experimental procedures that are used. Part II examines the problem of converting the experimentally obtained data into a model of the atomic arrangement that scattered these beams. Part III is concerned with the techniques for refining the approximate structure to the degree warranted by the experimental data. It also describes the many types of information that can be learned by modern crystal structure analysis. There is a glossary of terms used and several appendixes to which most of the mathematical details have been relegated.

This text focuses on the practical aspects of crystal structure analysis, and provides the necessary conceptual framework for understanding and applying the technique. By choosing an approach that does not put too much emphasis on the mathematics involved, the book gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results. The technique described is a core experimental method in modern structural chemistry, and plays an ever more important role in the careers of graduate students, postdoctoral and academic staff in chemistry, and final-year undergraduates.
Much of the material of the first edition has been significantly updated and expanded, and some new topics have been added. The approach to several of the topics has changed, reflecting the book's new authorship, and recent developments in the subject.

Hydrogen bond (H-bond) effects are known: it makes sea water iquid, joins cellulose microfibrils in trees, shapes DNA nto genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries.
New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway.
Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.

Polymorphism - the multiplicity of structures or forms - is a term that is used in many disciplines. In chemistry it refers to the existence of more than one crystal structure for a particular chemical substance. The properties of a substance are determined by its composition and by its structure. In the last two decades, there has been a sharp rise in the interest in polymorphic systems, as an intrinsically interesting phenomenon and as an increasingly important component in the development and marketing of a variety of materials based on organic molecules (e.g. pharmaceuticals, dyes and pigments, explosives, etc.). This book summarizes and brings up to date the current knowledge and understanding of polymorphism of molecular crystals, and concentrates it in one comprehensive source. The book will be an invaluable reference for students, researchers, and professionals in the field.

This sixth edition of what was previously known as the Brief Teaching Edition of Volume A provides an introduction to the basic crystallographic data for space groups found in Volume A, for symmetry relations between space groups in Volume A1 and for subperiodic groups in Volume E of International Tables for Crystallography, to magnetic space groups and to the symmetry database that forms part of International Tables Online at https: //it.iucr.org. It is designed for graduate students and young researchers who are new to the field of crystallographic symmetry, and includes many illustrative examples to help readers to understand and use these different kinds of information. Selected tables of symmetry data from the full volumes in the series are also included, making this a handy aid for classroom teaching. References are also provided to further specialized sources for those who need to go deeper into the subject and to textbooks for those who need more background information.

This concise book is for chemists, material scientists, and physicists who deal with description of crystalline matter and the determination of its structure, and would like to gain more understanding of the principles involved. The main purpose of the book is to introduce the reader to principles of crystallographic symmetry, to discuss some traditional, as well as modern, experimental techniques, to formulate the phase problem of crystallography, and present in some detail the methods for its indirect and direct solution which are indispensable for further work. The book also contains discussions of structure-factor statistics, of value for resolving space-group ambiguities, and atomic displacement parameters which form an inseparable part of the structure. A discussion of the refinement of structural parameters, conventional, constrained and restrained, concludes the book. Derivations are, as far as possible, self contained and wherever mathematical detail might disrupt the line of reasoning the reader is referred to one of four appendices present in the book. The book is of course valuable for students of crystallography at a graduate and upper undergraduate level. No previous course on crystallography is a prerequisite for graduates in the above fields.

This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.

Das Buch bietet zunachst eine analytische Beschreibung von Grundwasserstroemungsprozessen in der gesattigten bzw. ungesattigten Zone. Es folgt die numerische Behandlung von Grundwasserstroemungen sowie die darauf aufbauende Entwicklung beispielhafter Modelle. Ein zweiter Teil beinhaltet die Stoffausbreitungsprozesse im Grundwasser. Hier steht zunachst die analytische Beschreibung von Transport-, Sorptions-, Abbau- und Produktionsprozessen im Vordergrund. Anschliessend erfolgt die numerische Umsetzung der Prozesse und die Ableitung beispielhafter Ausbreitungsmodelle. Die beiliegende CD-ROM bietet eine Auswahl an Stroemungs- und Ausbreitungsmodellen zur Veranschaulichung u. zu UEbungszwecken.

Much of the business of science is involved in developing and improving the properties of materials: from drugs to dyes, agrochemicals to adhesives, fibers to fuels, the variety is limitless. Key to understanding these materials is knowledge of the relationship between their structures and their properties. This book deals with polymorphism - the existence of different solid structures of the same chemical entity (for example graphite and diamond, both composed of carbon) which provide ideal systems for investigating the relationship between the structure and properties of a wide variety of materials.

The weak or non-conventional hydrogen bond has been the subject of intense scrutiny over recent years. Now available in paperback, this highly acclaimed book provides a critical assessment on this interesting and occasionally controverstial interaction type.