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Author: Andreas Klamt
Publisher: Elsevier
ISBN: 0080455530
Category : Technology & Engineering
Languages : en
Pages : 247
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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
Get Book Here
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: Xuebing Xu
Publisher: Elsevier
ISBN: 1630670480
Category : Science
Languages : en
Pages : 486
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Book Description
This book serves as a reference for those interested in state-of-the-art research on the science and technology of ionic liquids (ILs), particularly in relation to lipids processing and analysis. Topics include a review of the chemistry and physics of ILs as well as a quantitative understanding of structure-activity relationships at the molecular level. Further, chapter authors examine the molecular basis of the toxicity of ILs, the prediction of the properties of ILs, and the rationale and steps toward a priori design of ionic liquids for task-defined applications. Emerging research in developing lipid-inspired ILs and their prospective use in drug formulation is described. Among the highlights are the latest advances in IL-mediated biocatalysis and biotransformation, along with lipase production, purification, and activation. - Reviews the state-of-the-art applications of ionic liquids in lipid processing and relevant areas from a variety of perspectives - Summarizes the latest advances in the measurement of the physical and chemical properties of ionic liquids and available databases of thermodynamic property datapoints - Presents the tremendous opportunities provided and challenges faced from ionic liquids as a newly emerging technology for lipids processing area
Author: David J. am Ende
Publisher: John Wiley & Sons
ISBN: 1118088107
Category : Technology & Engineering
Languages : en
Pages : 1431
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Book Description
This book deals with various unique elements in the drug development process within chemical engineering science and pharmaceutical R&D. The book is intended to be used as a professional reference and potentially as a text book reference in pharmaceutical engineering and pharmaceutical sciences. Many of the experimental methods related to pharmaceutical process development are learned on the job. This book is intended to provide many of those important concepts that R&D Engineers and manufacturing Engineers should know and be familiar if they are going to be successful in the Pharmaceutical Industry. These include basic analytics for quantitation of reaction components– often skipped in ChE Reaction Engineering and kinetics books. In addition Chemical Engineering in the Pharmaceutical Industry introduces contemporary methods of data analysis for kinetic modeling and extends these concepts into Quality by Design strategies for regulatory filings. For the current professionals, in-silico process modeling tools that streamline experimental screening approaches is also new and presented here. Continuous flow processing, although mainstream for ChE, is unique in this context given the range of scales and the complex economics associated with transforming existing batch-plant capacity. The book will be split into four distinct yet related parts. These parts will address the fundamentals of analytical techniques for engineers, thermodynamic modeling, and finally provides an appendix with common engineering tools and examples of their applications.
Author: Natalia V. Plechkova
Publisher: John Wiley & Sons
ISBN: 1118839617
Category : Science
Languages : en
Pages : 274
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Book Description
Critical overviews from the front line of ionic liquids research Ionic Liquids Further UnCOILed: Critical Expert Overviews continues the discussion of new processes and developments in ionic liquid technology introduced in the first volume. Written by an international group of key academic and industrial chemists, this next book in the series includes eleven overviews of specific areas of ionic liquid chemistry including: Physicochemical properties of ionic liquids A patent survey Ionic liquid membrane technology Engineering simulations Molecular simulations The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, while also offering consistent abbreviations of ionic liquids throughout the text. The value of Ionic Liquids Further UnCOILed: Critical Expert Overviews lies in the authors’ expertise and their willingness to share it with the reader. Included in the book is insight into typical problems related to experimental techniques, selection of liquids, and variability of data—all of which were overseen by Professor Ken Seddon, one of the book’s editors and a world leader in ionic liquids. This book is a must read for R&D chemists in industrial, governmental, and academic laboratories, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400709234
Category : Science
Languages : en
Pages : 550
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Book Description
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Author: Farid Chemat
Publisher: John Wiley & Sons
ISBN: 3527676813
Category : Science
Languages : en
Pages : 384
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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: Trevor M. Letcher
Publisher: Royal Society of Chemistry
ISBN: 0854043721
Category : Science
Languages : en
Pages : 433
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Book Description
Solubility is fundamental to most areas of chemistry and is one of the most basic of thermodynamic properties. It underlies most industrial processes. Bringing together the latest developments and ideas, Developments and Applications in Solubility covers many varied and disparate topics. The book is a collection of work from leading experts in their fields and covers the theory of solubility, modelling and simulation, industrial applications and new data and recent developments relating to solubility. Of particular interest are sections on: experimental, calculated and predicted solubilities; solubility phenomena in 'green' quaternary mixtures involving ionic liquids; molecular simulation approaches to solubility; solubility impurities in cryogenic liquids and carbon dioxide in chemical processes. The book is a definitive and comprehensive reference to what is new in solubility and is ideal for researcher scientists, industrialists and academics
Author:
Publisher: John Wiley & Sons
ISBN: 3527688528
Category : Science
Languages : en
Pages : 378
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Book Description
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.
Author: Chang He
Publisher: John Wiley & Sons
ISBN: 3527353399
Category : Science
Languages : en
Pages : 338
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Book Description
Thorough discussion of data-driven and first principles models for energy-relevant systems and processes, approached through various in-depth case studies Applied AI Techniques in the Process Industry identifies and categorizes the various hybrid models available that integrate data-driven models for energy-relevant systems and processes with different forms of process knowledge and domain expertise. State-of-the-art techniques such as reduced-order modeling, sparse identification, and physics-informed neural networks are comprehensively summarized, along with their benefits, such as improved interpretability and predictive power. Numerous in-depth case studies regarding the covered models and methods for data-driven modeling, process optimization, and machine learning are presented, from screening high-performance ionic liquids and AI-assisted drug design to designing heat exchangers with physics-informed deep learning. Edited by two highly qualified academics and contributed to by a number of leading experts in the field, Applied AI Techniques in the Process Industry includes information on: Integration of observed data and reaction mechanisms in deep learning for designing sustainable glycolic acid Machine learning-aided rational screening of task-specific ionic liquids and AI for property modeling and solvent tailoring Integration of incomplete prior knowledge into data-driven inferential sensor models under the variational Bayesian framework AI-aided high-throughput screening, optimistic design of MOF materials for adsorptive gas separation, and reduced-order modeling and optimization of cooling tower systems Surrogate modeling for accelerating optimization of complex systems in chemical engineering Applied AI Techniques in the Process Industry is an essential reference on the subject for process, chemical, and pharmaceutical engineers seeking to improve physical interpretability in data-driven models to enable usage that scales with a system and reduce inaccuracies and mismatch issues.
Author: Masahiro Goto
Publisher: Springer Nature
ISBN: 9811643652
Category : Science
Languages : en
Pages : 246
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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.
