Cosmo Rs
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Cosmo Rs
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Author : Andreas Klamt
language : en
Publisher: Elsevier
Release Date : 2005-07-26
Cosmo Rs written by Andreas Klamt and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-07-26 with Technology & Engineering categories.
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
Computational Chemistry
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Author : Errol G. Lewars
language : en
Publisher: Springer Nature
Release Date : 2024-06-04
Computational Chemistry written by Errol G. Lewars and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-04 with Science categories.
This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of "Easier" and "Harder" drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful.
Classical And Molecular Thermodynamics Of Fluid Systems
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Author : Juan H. Vera
language : en
Publisher: CRC Press
Release Date : 2024-11-14
Classical And Molecular Thermodynamics Of Fluid Systems written by Juan H. Vera and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-14 with Science categories.
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.
Thermodynamic Models For Industrial Applications
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Author : Georgios M. Kontogeorgis
language : en
Publisher: John Wiley & Sons
Release Date : 2009-12-01
Thermodynamic Models For Industrial Applications written by Georgios M. Kontogeorgis and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-12-01 with Technology & Engineering categories.
Using an applications perspective Thermodynamic Models for Industrial Applications provides a unified framework for the development of various thermodynamic models, ranging from the classical models to some of the most advanced ones. Among these are the Cubic Plus Association Equation of State (CPA EoS) and the Perturbed Chain Statistical Association Fluid Theory (PC-SAFT). These two advanced models are already in widespread use in industry and academia, especially within the oil and gas, chemical and polymer industries. Presenting both classical models such as the Cubic Equations of State and more advanced models such as the CPA, this book provides the critical starting point for choosing the most appropriate calculation method for accurate process simulations. Written by two of the developers of these models, Thermodynamic Models for Industrial Applications emphasizes model selection and model development and includes a useful “which model for which application” guide. It also covers industrial requirements as well as discusses the challenges of thermodynamics in the 21st Century.
Modeling Of Process Intensification
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Author : Frerich J. Keil
language : en
Publisher: John Wiley & Sons
Release Date : 2007-04-09
Modeling Of Process Intensification written by Frerich J. Keil and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-09 with Technology & Engineering categories.
Combining the knowledge involved in process engineering and process modeling, this is the first book to cover all modeling methods applicable to process intensification. Both the editors and authors are renowned experts from industry and academia in the various fields of process modeling and integrated chemical processes. Following an introduction to the topic, the book goes on to look at equipment and operational methods, monolithic catalysis, HEX, micro- and reverse flow reactors, catalytic and reactive distillation, the simulated-moving bed and vibration bubble column as well as ultrasound and ultrasonic reactors. A final chapter is devoted to processes under supercritical conditions. In its treatment of hot topics of multidisciplinary interest, this book is of great value to researchers and engineers alike.
Ionic Liquids Uncoiled
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Author : Kenneth R. Seddon
language : en
Publisher: John Wiley & Sons
Release Date : 2012-10-26
Ionic Liquids Uncoiled written by Kenneth R. Seddon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-10-26 with Science categories.
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.
Special Distillation Processes
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Author : Zhigang Lei
language : en
Publisher: Elsevier
Release Date : 2021-08-21
Special Distillation Processes written by Zhigang Lei and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-21 with Technology & Engineering categories.
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
Molten Salts And Ionic Liquids
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Author : Marcelle Gaune-Escard
language : en
Publisher: John Wiley & Sons
Release Date : 2012-07-02
Molten Salts And Ionic Liquids written by Marcelle Gaune-Escard and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-07-02 with Science categories.
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.
Green Extraction Of Natural Products
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Author : Farid Chemat
language : en
Publisher: John Wiley & Sons
Release Date : 2016-03-11
Green Extraction Of Natural Products written by Farid Chemat and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-11 with Science categories.
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.