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 : 87.40 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

Green Solvents

Author :
ISBN : 9783527688524
Genre : Science
File Size : 81.25 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

Select Thermodynamic Models For Process Simulation

Author : Jean-Charles de Hemptinne
ISBN : 2710809494
Genre : Technology & Engineering
File Size : 47.68 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

Integrated Design And Simulation Of Chemical Processes

Author : Alexandre C. Dimian
ISBN : 9780444627087
Genre : Technology & Engineering
File Size : 24.6 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

28th European Symposium On Computer Aided Process Engineering

Author : Stefan Radl
ISBN : 9780444642363
Genre : Technology & Engineering
File Size : 88.72 MB
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28th European Symposium on Computer Aided Process Engineering, Volume 43 contains the papers presented at the 28th European Society of Computer-Aided Process Engineering (ESCAPE) event held in Graz, Austria June 10-13 , 2018. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries. Presents findings and discussions from the 28th European Society of Computer-Aided Process Engineering (ESCAPE) event
Category: Technology & Engineering

Desulphurization And Denitrification Of Diesel Oil Using Ionic Liquids

Author : Tamal Banerjee
ISBN : 9780128014905
Genre : Technology & Engineering
File Size : 35.37 MB
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Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions discusses how quantum chemical calculations are applied to investigate the fundamental nature of the IL-sulphur-nitrogen systems at atomic and molecular levels. The book will help readers understand the nature of the structural relationship between molecules such as ionic liquid + aromatic sulphur + aromatic nitrogen system(s). In addition, COSMO-RS (Conductor Like Screening Model for Real Solvents) predictions and subsequent experimentation are discussed to evaluate the performance of ionic liquids for desulphurization and denitrification of diesel oil. Provides current research on green solvents, such as ionic liquids, used in desulphurization and denitrification of fuels Discusses the COSMO-RS model in predicting the properties of ionic liquids to aid in the design of separation processes Includes real-world applications of desulphurization and denitrification using ionic liquids
Category: Technology & Engineering

Computational Pharmaceutical Solid State Chemistry

Author : Yuriy A. Abramov
ISBN : 9781118700747
Genre : Medical
File Size : 43.52 MB
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Recent trends within the pharmaceutical industry through the Quality by Design initiatives have seen a greater emphasis on the development of a molecular-scale understanding in the development of efficient manufacturing processes for active pharmaceutical ingredients (APIs) and their formulation into drug products. This book examines the state-of-the-art computational approaches to guide solid form experiments to optimize the physical and chemical properties of API related to its stability, bioavailability and formulatability. The book is intended to be used as a professional reference to researchers in Pharmaceutical industry and in academia and potentially as a text book reference for undergraduate, graduate and postgraduate students in the field of Computational Chemistry, Solid State Chemistry, Pharmaceutical Science and Material Science.
Category: Medical