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Author: Andreas Klamt Publisher: Elsevier ISBN: 0080455530 Category : Technology & Engineering Languages : en Pages : 247
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
Author: Andreas Klamt Publisher: Elsevier ISBN: 0080455530 Category : Technology & Engineering Languages : en Pages : 247
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
Author: Juan H. Vera Publisher: CRC Press ISBN: 1040132774 Category : Science Languages : en Pages : 564
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.
Author: Daniel Glossman-Mitnik Publisher: BoD – Books on Demand ISBN: 1789852811 Category : Science Languages : en Pages : 260
Book Description
Solvents and ionic liquids are ubiquitous within our whole life since ancient times and their effects are actually being studied through basic sciences like Chemistry, Physics and Biology as well as being researched by a large number of scientific disciplines.This book represents an attempt to present examples on the utility of old and new solvents and the effects they exercise on several fields of academic and industrial interest. The first section, Solvents, presents information on bio-solvents and their synthesis, industrial production and applications, about per and trichloroethylene air monitoring in dry cleaners in the city of Sfax (Tunsia) and on the synthesis of polyimides using molten benzoic acid as the solvent. The second section, Ionic Liquids, shows information about the synthesis, physicochemical characterization and exploration of antimicrobial activities of imidazolium ionic liquid-supported Schiff base and its transition metal complexes, the technology of heterogenization of transition metal catalysts towards the synthetic applications in an ionic liquid matrix, the progress in ionic liquids as reaction media, monomers, and additives in high-performance polymers, a pre-screening of ionic liquids as gas hydrate inhibitor via application of COSMO-RS for methane hydrate, the extraction of aromatic compounds from their mixtures with alkanes from ternary to quaternary (or higher) systems and a review on ionic liquids as environmental benign solvent for cellulose chemistry. The final section, Solvent Effects, displays interesting information on solvent effects on dye sensitizers derived from anthocyanidins for applications in photocatalysis, about the solvent effect on a model of SNAr reaction in conventional and non-conventional solvents, and on solvent effects in supramolecular systems.
Author: Evan S. Beach Publisher: John Wiley & Sons ISBN: 3527695699 Category : Science Languages : en Pages : 310
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.
Author: Alirio Rodrigues Publisher: Butterworth-Heinemann ISBN: 0128020512 Category : Technology & Engineering Languages : en Pages : 305
Book Description
Simulated Moving Bed Technology is one of only a few books solely dedicated to SMB. It aims to equip you with the tools and skills needed for SMB modelling, simulation, design and operation. The theory presented is supported by real-world examples from the petrochemical, sugar and pharma industries.The core of the book focuses on SMB process development and model validation. It explains basic process concepts and definitions, fundamental principles and equations, as well as typical applications and recent advances made to address challenges. Its specialist content makes it a must have book for people working with SMB technology, chemical engineering post-graduate students and process and R&D engineers in industry. - Will provide you with the tools and predictive approaches for use in SMB design and performance assessment - Covers SMB modelling, simulation, design and operation as applied to separation and reaction processes - Discusses process intensification through coupling SMB and reaction in SMBR, membrane permeation and SMBR in PermSMBR and introduces the design of SCPC
Author: Farid Chemat Publisher: John Wiley & Sons ISBN: 3527676813 Category : Science Languages : en Pages : 384
Book Description
Extraction processes are essential steps in numerous industrial applications from perfume over pharmaceutical to fine chemical industry. Nowadays, there are three key aspects in industrial extraction processes: economy and quality, as well as environmental considerations. This book presents a complete picture of current knowledge on green extraction in terms of innovative processes, original methods, alternative solvents and safe products, and provides the necessary theoretical background as well as industrial application examples and environmental impacts. Each chapter is written by experts in the field and the strong focus on green chemistry throughout the book makes this book a unique reference source. This book is intended to be a first step towards a future cooperation in a new extraction of natural products, built to improve both fundamental and green parameters of the techniques and to increase the amount of extracts obtained from renewable resources with a minimum consumption of energy and solvents, and the maximum safety for operators and the environment.
Author: Publisher: Elsevier ISBN: 0128032014 Category : Technology & Engineering Languages : en Pages : 4609
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
Author: Yuriy A. Abramov Publisher: John Wiley & Sons ISBN: 1119229170 Category : Science Languages : en Pages : 466
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
Author: Marek J. Wójcik Publisher: Springer ISBN: 981105651X Category : Science Languages : en Pages : 507
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.
Author: Masahiro Goto Publisher: Springer Nature ISBN: 9811643652 Category : Science Languages : en Pages : 246
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.
Author: Andreas Klamt
Author: Andreas Klamt
Author: Juan H. Vera
Author: Daniel Glossman-Mitnik
Author: Evan S. Beach
Author: Alirio Rodrigues
Author: Farid Chemat
Author: 
Author: Yuriy A. Abramov
Author: Marek J. Wójcik
Author: Masahiro Goto