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

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. Readers can study many of the examples given using the accompanying demonstration CD of the COSMOtherm program, which also contains the DFT/COSMO files of common chemicals and the compounds described in the book. * 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 and accompanying CD of the COSMOtherm program

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.

A golden retriever narrates a hilarious, heart-tugging tale of a dog and his humans as he tries to keep his family together while everything around them falls apart. Ever since Cosmo became a big brother to Max ten years ago, he’s known what his job was: to protect his boy and make him happy. Through many good years marked by tennis balls and pilfered turkey, torn-up toilet paper and fragrant goose poop, Cosmo has doggedly kept his vow. Until recently, his biggest problems were the evil tutu-wearing sheepdog he met on Halloween and the arthritis in his own joints. But now, with Dad-scented blankets appearing on the couch and arguing voices getting louder, Cosmo senses a tougher challenge ahead. When Max gets a crazy idea to teach them both a dance routine for a contest, how can Cosmo refuse, stiff hips or no? Max wants to remind his folks of all the great times they’ve had together dancing — and make them forget about the “d” word that’s making them all cry. Told in the open, optimistic, unintentionally humorous voice of a golden retriever, I, Cosmo will grab readers from the first page — and remind them that love and loyalty transcend whatever life throws your way.

Multimedia Environmental Models: The Fugacity Approach, Third Edition, takes a broad approach of viewing chemical behavior in the total biosphere of connected biotic and abiotic compartments. Chemicals are subject to the laws of "mass balance," a constraint that provides the opportunity to establish quantitative expressions for chemical fate that are central to chemical management and regulatory legislation. This book employs both the conventional concentration-based procedures and those based on application of the more elegant and powerful concept of fugacity to characterize equilibrium, steady-state distribution, and time-dependent transport between environmental phases such as air, water, and soil. Organic chemicals are emphasized because they are more easily generalized when assessing environmental behavior. Features Illustrates professional approaches to calculating the fate of chemicals in the environment Explicitly details all worked examples in an annotated step-by-step fashion Presents real-life freely downloadable models of use to government, industry, and private consulting professionals and students alike Clarifies symbols and notation

Published under the asspices of both IUPAC and its affiliated body, the International Association of Chemical Thermodynamics (IACT), this book will serve as a guide to scientists or technicians who use equations of state for fluids. Concentrating on the application of theory, the practical use of each type of equation is discussed and the strengths and weaknesses of each are addressed. It includes material on the equations of state for chemically reacting and non-equilibrium fluids which have undergone significant developments and brings up to date the equations of state for fluids and fluid mixtures. Applied Thermodynamics of Fluids addresses the need of practitioners within academia, government and industry by assembling an international team of distinguished experts to provide each chapter. The topics presented in the book are important to the energy business, particularly the hydroncarbon economy and the development of new power sources and are also significant for the application of liquid crystals and ionic liquids to commericial products. This reference will be useful for post graduate researchers in the fields of chemical engineering, mechanical engineering, chemistry and physics.

For many years, the related fields of molten salts and ionic liquids have drifted apart, to their mutual detriment. Both molten salts and ionic liquids are liquid salts containing only ions - all that is different is the temperature! Both fields involve the study of Coulombic fluids for academic and industrial purposes; both employ the same principles; both require skilled practitioners; both speak the same language; all then that is truly different is their semantics, and how superficial is that? The editors of this book, recognising that there was so much knowledge, both empirical and theoretical, which can be passed from the molten salt community to the ionic liquid community, and vice versa, organised a landmark meeting in Tunisia, designed to bridge the gap and heal the rift. Leaders from both communities met for a week for a mutual exchange, with a high tutorial content intermixed with cutting edge findings. This volume is a condensate of the principal offerings of that week, and emphasises the success which was achieved. Indeed, four future biannual meetings, under the title of “EUCHEM Conferences on Molten Salts and Ionic Liquids”, have now been planned as a direct result of this meeting of minds. Topics discussed in this volume include structure, dynamics, electrochemistry, interfacial and thermodynamic properties, spectroscopy, synthesis, and theoretical studies. Experimental and theoretical methods for investigating these data are elaborated, as are techniques for data collection and analysis. This book represents the first serious discussion on the transfer of these methods and techniques between the differing temperature regimes, and is a major contribution to the future of both fields.