COSMO RS FROM QUANTUM CHEMISTRY TO FLUID PHASE THERMODYNAMICS AND DRUG DESIGN

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Cosmo Rs

Author : Andreas Klamt
ISBN : 0080455530
Genre : Technology & Engineering
File Size : 28.98 MB
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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
Category: Technology & Engineering

Select Thermodynamic Models For Process Simulation

Author : Jean-Charles de Hemptinne
ISBN : 2710809494
Genre : Technology & Engineering
File Size : 68.51 MB
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The selection of the most adequate thermodynamic model in a process simulation is an issue that most process engineer has to face sooner or later. This book, conceived as a practical guide, aims at providing adequate answers by analysing the questions to be looked at. The analysis (first chapter) yields three keys that are further discussed in three different chapters. (1) A good understanding of the properties required in the process, and their method of calculation is the first key. The second chapter provides to that end in a synthetic manner the most important equations that are derived from the fundamental principes of thermodynamics. (2) An adequate description of the mixture, which is a combination of models and parameters, is the second key. The third chapter makes the link between components and models, both from a numerical (parameterisation) and physical (molecular interactions) point of view. Finally, (3) a correct view of the phase behaviour and trends in regard of the process conditions is the third key. The fourth chapter illustrates the phase behaviour and makes model recommendations for the most significant industrial systems. A decision tree is provided at the end of this chapter. In the last chapter, the key questions are reviewed for a number of typical processes. This book is intended for process engineers, who are not specialists of thermodynamics but are confronted with this kind of problems and need a reference book, as well as process engineering students who will find an original approach to thermodynamics, complementary of traditional lectures
Category: Technology & Engineering

Green Solvents

Author :
ISBN : 9783527688524
Genre : Science
File Size : 25.28 MB
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The shift towards being as environmentally-friendly as possible has resulted in the need for this important volume on the role of ionic liquids in green chemistry. Edited by Peter Wasserscheid, one of the pioneers of ionic liquid research, and Annegret Stark, this is an essential resource for anyone wishing to gain an understanding of the world of green chemistry, as well as for chemists, environmental agencies and chemical engineers. The Handbook of Green Chemistry comprises of 9 volumes in total, split into 3 subject-specific sets. The three sets are available individually. All 9 volumes are available individually, too. Set I: Green Catalysis - Volume 1: Homogeneous Catalysis - Volume 2: Heterogeneous Catalysis - Volume 3: Biocatalysis Set II: Green Solvents - Volume 4: Supercritical Solvents - Volume 5: Reactions in Water - Volume 6: Ionic Liquids Set III: Green Processes - Volume 7: Green Synthesis - Volume 8: Green Nanoscience - Volume 9: Designing Safer Chemicals The Handbook of Green Chemistry is also available as Online Edition. Podcasts Listen to two podcasts in which Professor Paul Anastas and Journals Editor Paul Trevorrow discuss the origin and expansion of Green Chemistry and give an overview of The Handbook of Green Chemistry.
Category: Science

Integrated Design And Simulation Of Chemical Processes

Author : Alexandre C. Dimian
ISBN : 9780444627087
Genre : Technology & Engineering
File Size : 24.88 MB
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This comprehensive work shows how to design and develop innovative, optimal and sustainable chemical processes by applying the principles of process systems engineering, leading to integrated sustainable processes with 'green' attributes. Generic systematic methods are employed, supported by intensive use of computer simulation as a powerful tool for mastering the complexity of physical models. New to the second edition are chapters on product design and batch processes with applications in specialty chemicals, process intensification methods for designing compact equipment with high energetic efficiency, plantwide control for managing the key factors affecting the plant dynamics and operation, health, safety and environment issues, as well as sustainability analysis for achieving high environmental performance. All chapters are completely rewritten or have been revised. This new edition is suitable as teaching material for Chemical Process and Product Design courses for graduate MSc students, being compatible with academic requirements world-wide. The inclusion of the newest design methods will be of great value to professional chemical engineers. Systematic approach to developing innovative and sustainable chemical processes Presents generic principles of process simulation for analysis, creation and assessment Emphasis on sustainable development for the future of process industries
Category: Technology & Engineering

Crystallization

Author : Wolfgang Beckmann
ISBN : 9783527650347
Genre : Science
File Size : 34.84 MB
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Crystallization is a natural occurring process but also a process abundantly used in the industry. Crystallization can occur from a solution, from the melt or via deposition of material from the gas phase (desublimation). Crystals distinguish themself from liquids, gases and amorphous substances by the long-range order of its building blocks that entail the crystals to be formed of well-defined faces, and give rise to a large number of properties of the solid. Crystallization is used at some stage in nearly all process industries as a method of production, purification or recovery of solid materials. Crystallization is practiced on all scales: from the isolation of the first milligrams of a newly synthesized substance in the research laboratory to isolating products on the mulit-million tonne scale in industry. The book describes the breadth of crystallization operations, from isolation from a reaction broth to purification and finally to tailoring product properties. In the first section of the book, the basic mechanisms - nucleation, growth, attrition and agglomeration are introduced. It ensures an understanding of supersaturation, the driving force of crystallization. Furthermore, the solubility of the substance and its dependences on process conditions and the various techniques of crystallization and their possibilities and limitations are discussed. Last but not least, the first part includes an intensive treatment of polymorphism . The second part builds on the basics, exploring how crystallization processes can be developed, either batch-wise or continuous, from solution or from the melt. A discussion of the purification during crystallization serves as a link between the two sections, where practical aspects and an insight using theoretical concepts are combined. Mixing and its influence on the crystallization as well as the mutual interference of down-stream processes with the crystallization are also treated. Finally, techniques to characterize the crop are discussed. The third part of the book is dedicated to accounts of actual developments and of carried-out crystallizations. Typical pitfalls and strategies to avoid these as well as the design of robust processes are presented.
Category: Science

Heat Pumps In Chemical Process Industry

Author : Anton A. Kiss
ISBN : 9781498719018
Genre : Science
File Size : 71.48 MB
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As the chemical process industry is among the most energy demanding sectors, chemical engineers are endeavoring to contribute towards sustainable future. Due to the limitation of fossil fuels, the need for energy independence, as well as the environmental problem of the greenhouse gas effect, there is a large increasing interest in the research and development of chemical processes that require less capital investment and reduced operating costs and lead to high eco-efficiency. The use of heat pumps is a hot topic due to many advantages, such as low energy requirements as well as an increasing number of industrial applications. Therefore, in the current book, authors are focusing on use of heat pumps in the chemical industry, providing an overview of heat pump technology as applied in the chemical process industry, covering both theoretical and practical aspects: working principle, applied thermodynamics, theoretical background, numerical examples and case studies, as well as practical applications. The worked-out examples have been included to instruct students, engineers and process designers about how to design various heat pumps used in the industry. Reader friendly resources namely relevant equations, diagrams, figures and references that reflect the current and upcoming heat pump technologies, will be of great help to all readers from the chemical and petrochemical industry, biorefineries and other related areas.
Category: Science

Kirk Othmer Encyclopedia Of Chemical Technology

Author : Jacqueline I. Kroschwitz
ISBN : 0471484989
Genre : Science
File Size : 30.75 MB
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Presents a wide scope of articles on chemical substances, properties, manufacturing, and uses; on industrial processes, unit operations in chemical engineering; and on fundamentals and scientific subjects related to the field. Describes established technology along with cutting edge topics of interest in the wide field of chemical technology.
Category: Science