COSMO-RS


Book Description

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program




Classical and Molecular Thermodynamics of Fluid Systems


Book Description

This text explores the connections between different thermodynamic subjects related to fluid systems. In an innovative way, it covers the subject from first principles to the state of the art in fundamental and applied topics. Using simple nomenclature and algebra, it clarifies concepts by returning to the conceptual foundation of thermodynamics. The structural elements of classical and molecular thermodynamics of fluid systems presented cover, via examples and references, both the usefulness and the limitations of thermodynamics for the treatment of practical problems. This new edition explores recent advances in statistical associated fluid theories and contains creative end‐of‐chapter problems connecting the theory with real‐life situations. It includes new chapters on thermodynamics of polymer solutions and molecular thermodynamics and also presents advances in the study of the activity of individual ions. Provides a concise structure of concepts, using simple nomenclature and algebra Clarifies problems usually overlooked by standard texts Features end‐of‐chapter problems to enhance the reader’s understanding of the concepts Includes diverse topics of interest to researchers and advanced students, including elements of statistical thermodynamics, models of solutions, statistical associated fluid theory and the activity of individual ions Offers four appendices giving step‐by‐step procedures and parameters for direct use of the PRSV equation of state and the ASOG‐KT group method for fugacity and activity coefficient calculations Features a complete set of solutions to problems throughout the book, available for download on the book’s webpage under "Support Material" This textbook is written for advanced undergraduate and graduate students studying chemical engineering and chemistry as well as for practicing engineers and researchers.




Computational Chemistry


Book Description




Special Distillation Processes


Book Description

Special Distillation Processes, Second Edition focuses on the latest developments in the field, such as separation methods that may prove useful for solving problems encountered during research. Topics include extraction, membrane and adsorption distillation involving the separation principle, process design and experimental techniques. The relationship between processes and techniques are also presented. Comprehensive and easy-to-read, this book provides key information needed to understand processes. It will be a valuable reference source for chemical engineers and students wishing to branch out in chemical engineering. - Provides the only comprehensive book available on special distillation processes - Contains a thorough introduction to recent developments in the field - Presents a valuable reference for students, academics and engineers in chemical engineering




Ionic Liquids UnCOILed


Book Description

Ionic Liquids UnCOILed presents decisively important reviews on new processes and recent developments in ionic liquid technology with an emphasis on commercial applications in which ionic liquids are replacing, or may replace, processes currently using conventional solvents. Ranging from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, the book features eleven chapters written by an international group of key academic and industrial chemists, exercising the judicious evaluation which they are uniquely qualified to do. This book is a must for R&D chemists in industrial, governmental and academic laboratories, and for commercial developers of environmentally-friendly, sustainable processes.




Comprehensive Medicinal Chemistry III


Book Description

Comprehensive Medicinal Chemistry III, Eight Volume Set provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs




Computational Pharmaceutical Solid State Chemistry


Book Description

This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science




Tools for Green Chemistry, Volume 10


Book Description

Volume 10 in the Handbook of Green Chemistry series provides useful and practical tools, databases, and laboratory approaches to support chemists working in both academia and industry in achieving their green chemistry goals. Among many other helpful techniques covered, the authors offer prediction software, life cycle assessment methodology, and screening tools.




Frontiers of Quantum Chemistry


Book Description

The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.




Application of Ionic Liquids in Drug Delivery


Book Description

This book presents recent advances in the use of ionic liquids in medicine and pharmaceutics with particular emphasis on addressing critical pharmaceutical challenges, including the low solubility, polymorphism, and bioavailability of drugs. It also provides insights into the development of the biologically functionalized ionic liquids suitable for medical and pharmaceutical applications. Ionic liquids have been used as potential solvents or materials in the fields of pharmaceutical drug delivery and formulations because of their unique and tunable physicochemical and biological properties. Readers find explanations of the diverse approaches to the application of ionic liquids in drug solubility, active pharmaceutical ingredient (API) formulation, and drug delivery systems, such as topical, transdermal, and oral delivery, with particular emphasis on recent developments. Particular attention is given to the development of ionic liquid-assisted effective drug delivery techniques for sparingly soluble or insoluble drug molecules. This book also discusses the biological activities of ionic liquids for possible applications in drug formulation and drug delivery systems. Scientists in disciplines such as chemistry, biology, and pharmaceutics find this book instructive and informative for developing ionic liquid-based drug formulations or drug delivery systems.