Molecular Modeling Applications in Crystallization

Molecular Modeling Applications in Crystallization
Author: Allan S. Myerson
Publisher: Cambridge University Press
Total Pages: 370
Release: 1999-06-28
Genre: Science
ISBN: 0521552974

The first book to introduce molecular modeling and its applications in crystallization - written by leading experts in the field.

Handbook of Industrial Crystallization

Handbook of Industrial Crystallization
Author: Allan Myerson
Publisher: Butterworth-Heinemann
Total Pages: 329
Release: 2002-01-08
Genre: Technology & Engineering
ISBN: 0080533515

Crystallization is an important separation and purification process used in industries ranging from bulk commodity chemicals to specialty chemicals and pharmaceuticals. In recent years, a number of environmental applications have also come to rely on crystallization in waste treatment and recycling processes.The authors provide an introduction to the field of newcomers and a reference to those involved in the various aspects of industrial crystallization. It is a complete volume covering all aspects of industrial crystallization, including material related to both fundamentals and applications. This new edition presents detailed material on crystallization of biomolecules, precipitation, impurity-crystal interactions, solubility, and design.Provides an ideal introduction for industrial crystallization newcomers Serves as a worthwhile reference to anyone involved in the fieldCovers all aspects of industrial crystallization in a single, complete volume

Molecular Aggregation

Molecular Aggregation
Author: Angelo Gavezzotti
Publisher: OUP Oxford
Total Pages: 446
Release: 2007
Genre: Business & Economics
ISBN: 0198570805

This title provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds.

Polymorphism in the Pharmaceutical Industry

Polymorphism in the Pharmaceutical Industry
Author: Rolf Hilfiker
Publisher: John Wiley & Sons
Total Pages: 645
Release: 2019-01-04
Genre: Science
ISBN: 3527697853

"Polymorphism in the Pharmaceutical Industry - Solid Form and Drug Development" highlights the relevance of polymorphism in modern pharmaceutical chemistry, with a focus on quality by design (QbD) concepts. It covers all important issues by way of case studies, ranging from properties and crystallization, via thermodynamics, analytics and theoretical modelling right up to patent issues. As such, the book underscores the importance of solid-state chemistry within chemical and pharmaceutical development. It emphasizes why solid-state issues are important, the approaches needed to avoid problems and the opportunities offered by solid-state properties. The authors include true polymorphs as well as solvates and hydrates, while providing information on physicochemical properties, crystallization thermodynamics, quantum-mechanical modelling, and up-scaling. Important analytical tools to characterize solid-state forms and to quantify mixtures are summarized, and case studies on solid-state development processes in industry are also provided. Written by acknowledged experts in the field, this is a high-quality reference for researchers, project managers and quality assurance managers in pharmaceutical, agrochemical and fine chemical companies as well as for academics and newcomers to organic solid-state chemistry.

Crystallization

Crystallization
Author: Wolfgang Beckmann
Publisher: John Wiley & Sons
Total Pages: 370
Release: 2013-01-14
Genre: Science
ISBN: 3527650342

Crystallization is a natural occurring process but also a process abundantly used in the industry. Crystallization can occur from a solution, from the melt or via deposition of material from the gas phase (desublimation). Crystals distinguish themself from liquids, gases and amorphous substances by the long-range order of its building blocks that entail the crystals to be formed of well-defined faces, and give rise to a large number of properties of the solid. Crystallization is used at some stage in nearly all process industries as a method of production, purification or recovery of solid materials. Crystallization is practiced on all scales: from the isolation of the first milligrams of a newly synthesized substance in the research laboratory to isolating products on the mulit-million tonne scale in industry. The book describes the breadth of crystallization operations, from isolation from a reaction broth to purification and finally to tailoring product properties. In the first section of the book, the basic mechanisms - nucleation, growth, attrition and agglomeration are introduced. It ensures an understanding of supersaturation, the driving force of crystallization. Furthermore, the solubility of the substance and its dependences on process conditions and the various techniques of crystallization and their possibilities and limitations are discussed. Last but not least, the first part includes an intensive treatment of polymorphism . The second part builds on the basics, exploring how crystallization processes can be developed, either batch-wise or continuous, from solution or from the melt. A discussion of the purification during crystallization serves as a link between the two sections, where practical aspects and an insight using theoretical concepts are combined. Mixing and its influence on the crystallization as well as the mutual interference of down-stream processes with the crystallization are also treated. Finally, techniques to characterize the crop are discussed. The third part of the book is dedicated to accounts of actual developments and of carried-out crystallizations. Typical pitfalls and strategies to avoid these as well as the design of robust processes are presented.

Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds
Author: Peter Comba
Publisher: John Wiley & Sons
Total Pages: 337
Release: 2008-07-11
Genre: Science
ISBN: 3527612998

In many branches of chemistry, Molecular Modeling is a well-established and powerful tool for the investigation of complex structures. The second completely revised and enlarged edition of this highly recognized book shows how this method can be successfully applied to inorganic and coordination compounds. The first part of the book gives a general introduction to Molecular Modeling, which will be of use for chemists in all areas. The second part discusses numerous carefully selected examples, chosen to illustrate the wide range of applicability of molecular modeling to metal complexes and the approaches being taken to dealing with some of the difficulties involved. While the general outline is similar to that of the first edition, many of the examples chosen for discussion reflect the changes of the past five years. In the third part, the reader learns how to apply Molecular Modeling to a new system and how to interpret the results. The accompanying software features 20 tutorial lessons based on examples from the literature and the book itself. The authors take special care to highlight possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to everyone working in or entering the field.

Crystallization of Organic Compounds

Crystallization of Organic Compounds
Author: Hsien-Hsin Tung
Publisher: John Wiley & Sons
Total Pages: 304
Release: 2009-06-17
Genre: Science
ISBN: 0470447788

Filled with industrial examples emphasizing the practical applications of crystallization methodologies Based on the authors' hands-on experiences as process engineers at Merck, Crystallization of Organic Compounds guides readers through the practical aspects of crystallization. It uses plenty of case studies and examples of crystallization processes, ranging from development through manufacturing scale-up. The book not only emphasizes strategies that have been proven successful, it also helps readers avoid common pitfalls that can render standard procedures unsuccessful. The goal of this text is twofold: Build a deeper understanding of the fundamental properties of crystallization as well as the impact of these properties on crystallization process development. Improve readers' problem-solving abilities by using actual industrial examples with real process constraints. Crystallization of Organic Compounds begins with detailed discussions of fundamental thermodynamic properties, nucleation and crystal growth kinetics, process dynamics, and scale-up considerations. Next, it investigates modes of operation, including cooling, evaporation, anti-solvent, and reactive crystallization. The authors conclude with special applications such as ultrasound in crystallization and computational fluid dynamics in crystallization. Most chapters feature multiple examples that guide readers step by step through the crystallization of active pharmaceutical ingredients (APIs). With its focus on industrial applications, this book is recommended for chemical engineers and chemists who are involved with the development, scale-up, or operation of crystallization processes in the pharmaceutical and fine chemical industries.

Industrial Crystallization

Industrial Crystallization
Author: J. Mullin
Publisher: Springer Science & Business Media
Total Pages: 457
Release: 2012-12-06
Genre: Science
ISBN: 1461572584

Industrial Crystallization Symposia have been organized by the Crystallization Research Group at the Czechoslovak Research Institute for Inorganic Chemistry, Usti nad Labem, since 1960. Over the years, the increasing popularity of the unit operation of crystallization has been clearly demonstrated by the steady increase in numbers of both the papers presented and the attendances at the meetings. The 6th Symposium (1-3 September 1975) was organized jointly with the European Federation of Chemical Engineering Working Party on Crystallization, and the 44 papers presented were arranged into four sessions - A: Secondary Nucleation, B: Crystal Growth Kinetics, C: Crystal Habit Modification, D: Crystallizer Design, E: Indus trial Crystallizer Operation and Case Studies. The same groupings are preserved in this edited version of the proceedings. This is the first time that the Industrial Crystallization Symposium papers have appeared in one volume. After the 5th (1972) Symposium, authors we.re encouraged to submit their papers to an international journal specializing in crystallization. However, the results were not altogether satisfactory in that less than one third of the papers presented at the meeting were offered for consideration. This time, therefore, the organizing committee decided to attempt to keep the papers together by making arrangements for their pUblication by Plenum Press.

Carbon in Earth's Interior

Carbon in Earth's Interior
Author: Craig E. Manning
Publisher: John Wiley & Sons
Total Pages: 373
Release: 2020-04-03
Genre: Science
ISBN: 1119508231

Carbon in Earth's fluid envelopes - the atmosphere, biosphere, and hydrosphere, plays a fundamental role in our planet's climate system and a central role in biology, the environment, and the economy of earth system. The source and original quantity of carbon in our planet is uncertain, as are the identities and relative importance of early chemical processes associated with planetary differentiation. Numerous lines of evidence point to the early and continuing exchange of substantial carbon between Earth's surface and its interior, including diamonds, carbon-rich mantle-derived magmas, carbonate rocks in subduction zones and springs carrying deeply sourced carbon-bearing gases. Thus, there is little doubt that a substantial amount of carbon resides in our planet's interior. Yet, while we know it must be present, carbon's forms, transformations and movements at conditions relevant to the interiors of Earth and other planets remain uncertain and untapped. Volume highlights include: - Reviews key, general topics, such as carbonate minerals, the deep carbon cycle, and carbon in magmas or fluids - Describes new results at the frontiers of the field with presenting results on carbon in minerals, melts, and fluids at extreme conditions of planetary interiors - Brings together emerging insights into carbon's forms, transformations and movements through study of the dynamics, structure, stability and reactivity of carbon-based natural materials - Reviews emerging new insights into the properties of allied substances that carry carbon, into the rates of chemical and physical transformations, and into the complex interactions between moving fluids, magmas, and rocks to the interiors of Earth and other planets - Spans the various chemical redox states of carbon, from reduced hydrocarbons to zero-valent diamond and graphite to oxidized CO2 and carbonates - Captures and synthesizes the exciting results of recent, focused efforts in an emerging scientific discipline - Reports advances over the last decade that have led to a major leap forward in our understanding of carbon science - Compiles the range of methods that can be tapped tap from the deep carbon community, which includes experimentalists, first principles theorists, thermodynamic modelers and geodynamicists - Represents a reference point for future deep carbon science research Carbon in Planetary Interiors will be a valuable resource for researchers and students who study the Earth's interior. The topics of this volume are interdisciplinary, and therefore will be useful to professionals from a wide variety of fields in the Earth Sciences, such as mineral physics, petrology, geochemistry, experimentalists, first principles theorists, thermodynamics, material science, chemistry, geophysics and geodynamics.

Beyond the Molecular Frontier

Beyond the Molecular Frontier
Author: National Research Council
Publisher: National Academies Press
Total Pages: 238
Release: 2003-03-19
Genre: Science
ISBN: 0309168392

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.