Flow Chemistry – Applications


Book Description

"Flow Chemistry fills the gap in graduate education by covering chemistry and reaction principles along with current practice, including examples of relevant commercial reaction, separation, automation, and analytical equipment. The Editors of Flow Chemistry are commended for having taken the initiative to bring together experts from the field to provide a comprehensive treatment of fundamental and practical considerations underlying flow chemistry. It promises to become a useful study text and as well as reference for the graduate students and practitioners of flow chemistry." Professor Klavs Jensen Massachusetts Institute of Technology, USA Broader theoretical insight in driving a chemical reaction automatically opens the window towards new technologies particularly to flow chemistry. This emerging concept promotes the transformation of present day's organic processes into a more rapid continuous set of synthesis operations, more compatible with the envisioned sustainable world. These two volumes Fundamentals and Applications provide both the theoretical foundation as well as the practical aspects.




Beyond the Molecular Frontier


Book Description

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.




Statistical Modelling of Molecular Descriptors in QSAR/QSPR


Book Description

This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design.




Flash Chemistry


Book Description

Have you ever wished you could speed up your organic syntheses without losing control of the reaction? Flash Chemistry is a new concept which offers an integrated scheme for fast, controlled organic synthesis. It brings together the generation of highly reactive species and their reactions in Microsystems to enable highly controlled organic syntheses on a preparative scale in timescales of a few seconds or less. Flash Chemistry: Fast Organic Synthesis in microsystems is the first book to describe this exciting new technique, with chapters covering: an introduction to flash chemistry reaction dynamics: how fast is the act of chemical transformation, what is the rate of reaction, and what determines the selectivity of a reaction? examples of why flash chemistry is needed: the rapid construction of chemical libraries, rapid synthesis of radioactive PET probes, and on-demand rapid synthesis in industry the generation of highly reactive species through thermal, microwave, chemical, photochemical, and electrochemical activation microsystems: What are microsystems and how are they made? Why is size so important? What are the characteristic features of microsystems? conduction and control of extremely fast reactions using microsystems applications of flash chemistry in organic synthesis polymer synthesis based on flash chemistry industrial applications of flash chemistry Flash Chemistry: Fast Organic Synthesis in Microsystems is an essential introduction to anyone working in organic synthesis, process chemistry, chemical engineering and physical organic chemistry concerned with fundamental aspects of chemical reactions an d synthesis and the production of organic compounds.




Machine Learning in Chemistry


Book Description

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.




Analysis, Synthesis and Design of Chemical Processes


Book Description

The Leading Integrated Chemical Process Design Guide: Now with New Problems, New Projects, and More More than ever, effective design is the focal point of sound chemical engineering. Analysis, Synthesis, and Design of Chemical Processes, Third Edition, presents design as a creative process that integrates both the big picture and the small details–and knows which to stress when, and why. Realistic from start to finish, this book moves readers beyond classroom exercises into open-ended, real-world process problem solving. The authors introduce integrated techniques for every facet of the discipline, from finance to operations, new plant design to existing process optimization. This fully updated Third Edition presents entirely new problems at the end of every chapter. It also adds extensive coverage of batch process design, including realistic examples of equipment sizing for batch sequencing; batch scheduling for multi-product plants; improving production via intermediate storage and parallel equipment; and new optimization techniques specifically for batch processes. Coverage includes Conceptualizing and analyzing chemical processes: flow diagrams, tracing, process conditions, and more Chemical process economics: analyzing capital and manufacturing costs, and predicting or assessing profitability Synthesizing and optimizing chemical processing: experience-based principles, BFD/PFD, simulations, and more Analyzing process performance via I/O models, performance curves, and other tools Process troubleshooting and “debottlenecking” Chemical engineering design and society: ethics, professionalism, health, safety, and new “green engineering” techniques Participating successfully in chemical engineering design teams Analysis, Synthesis, and Design of Chemical Processes, Third Edition, draws on nearly 35 years of innovative chemical engineering instruction at West Virginia University. It includes suggested curricula for both single-semester and year-long design courses; case studies and design projects with practical applications; and appendixes with current equipment cost data and preliminary design information for eleven chemical processes–including seven brand new to this edition.




Enabling Tools and Techniques for Organic Synthesis


Book Description

ENABLING TOOLS AND TECHNIQUES FOR ORGANIC SYNTHESIS Provides the practical knowledge of how new technologies impact organic synthesis, enabling the reader to understand literature, evaluate different techniques, and solve synthetic challenges In recent years, new technologies have impacted organic chemistry to the point that they are no longer the sole domain of dedicated specialists. Computational chemistry, for example, can now be used by organic chemists to help predict outcomes, understand selectivity, and decipher mechanisms. To be prepared to solve various synthetic problems, it is increasingly important for chemists to familiarize themselves with a range of current and emerging tools and techniques. Enabling Tools and Techniques for Organic Synthesis: A Practical Guide to Experimentation, Automation, and Computation provides a broad overview of contemporary research and new technologies applied to organic synthesis. Detailed chapters, written by a team of experts from academia and industry, describe different state-of-the-art techniques such as computer-assisted retrosynthesis, spectroscopy prediction with computational chemistry, high throughput experimentation for reaction screening, and optimization using Design of Experiments (DoE). Emphasizing real-world practicality, the book includes chapters on programming for synthetic chemists, machine learning (ML) in chemical synthesis, concepts and applications of computational chemistry, and more. Highlights the most recent methods in organic synthesis and describes how to employ these techniques in a reader’s own research Familiarizes readers with the application of computational chemistry and automation technology in organic synthesis Introduces synthetic chemists to electrochemistry, photochemistry, and flow chemistry Helps readers comprehend the literature, assess the strengths and limitations of each technique, and apply those tools to solve synthetic challenges Provides case studies and guided examples with graphical illustrations in each chapter Enabling Tools and Techniques for Organic Synthesis: A Practical Guide to Experimentation, Automation, and Computation is an invaluable reference for scientists needing an up-to-date introduction to new tools, graduate students wanting to expand their organic chemistry skills, and instructors teaching courses in advanced techniques for organic synthesis.




De novo Molecular Design


Book Description

Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.




Scientific and Technical Aerospace Reports


Book Description

Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.




Computer Aided Design and Manufacturing


Book Description

Broad coverage of digital product creation, from design to manufacture and process optimization This book addresses the need to provide up-to-date coverage of current CAD/CAM usage and implementation. It covers, in one source, the entire design-to-manufacture process, reflecting the industry trend to further integrate CAD and CAM into a single, unified process. It also updates the computer aided design theory and methods in modern manufacturing systems and examines the most advanced computer-aided tools used in digital manufacturing. Computer Aided Design and Manufacturing consists of three parts. The first part on Computer Aided Design (CAD) offers the chapters on Geometric Modelling; Knowledge Based Engineering; Platforming Technology; Reverse Engineering; and Motion Simulation. The second part on Computer Aided Manufacturing (CAM) covers Group Technology and Cellular Manufacturing; Computer Aided Fixture Design; Computer Aided Manufacturing; Simulation of Manufacturing Processes; and Computer Aided Design of Tools, Dies and Molds (TDM). The final part includes the chapters on Digital Manufacturing; Additive Manufacturing; and Design for Sustainability. The book is also featured for being uniquely structured to classify and align engineering disciplines and computer aided technologies from the perspective of the design needs in whole product life cycles, utilizing a comprehensive Solidworks package (add-ins, toolbox, and library) to showcase the most critical functionalities of modern computer aided tools, and presenting real-world design projects and case studies so that readers can gain CAD and CAM problem-solving skills upon the CAD/CAM theory. Computer Aided Design and Manufacturing is an ideal textbook for undergraduate and graduate students in mechanical engineering, manufacturing engineering, and industrial engineering. It can also be used as a technical reference for researchers and engineers in mechanical and manufacturing engineering or computer-aided technologies.