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Computer Aided Molecular Design

Computer Aided Molecular Design Author Luke Achenie
ISBN-10 0080529437
Release 2002-11-20
Pages 404
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CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique. This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable. · This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported. · Contributing authors are among the leading researchers and users of CAMD · First book available giving a systematic formulation of CAMD problems and solutions



Computer Aided Molecular Design

Computer Aided Molecular Design Author Luke E. K. Achenie
ISBN-10 0444512837
Release 2003
Pages 392
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CAMD or Computer Aided Molecular Design refers to the design of molecules with desirable properties. That is, through CAMD, one determines molecules that match a specified set of (target) properties. CAMD as a technique has a very large potential as in principle, all kinds of chemical, bio-chemical and material products can be designed through this technique. This book mainly deals with macroscopic properties and therefore does not cover molecular design of large, complex chemicals such as drugs. While books have been written on computer aided molecular design relating to drugs and large complex chemicals, a book on systematic formulation of CAMD problems and solutions, with emphasis on theory and practice, which helps one to learn, understand and apply the technique is currently unavailable. · This title brings together the theoretical aspects related to Computer Aided Molecular Design, the different techniques that have been developed and the different applications that have been reported. · Contributing authors are among the leading researchers and users of CAMD · First book available giving a systematic formulation of CAMD problems and solutions



Computer Aided Molecular Design

Computer Aided Molecular Design Author Jean-Pierre Doucet
ISBN-10 0080529747
Release 1996-03-05
Pages 487
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The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field. Key Features * Presents a comprehensive introduction to computer-aided molecular design * Describes applications of CAMD through the use of numerous examples * Emphasizes strategies used in protein modeling and drug design * Includes separate chapters devoted to other important topics in CAMD, such as: * Monte Carlo and molecular dynamics simulations * Common quantum chemical methods * Derivation and visualization of molecular properties * Molecular similarity



Computer Aided Property Estimation for Process and Product Design

Computer Aided Property Estimation for Process and Product Design Author Georgios M. Kontogeorgis
ISBN-10 0080472281
Release 2004-06-30
Pages 436
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Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes. * This book presents the latest developments in computational modelling for thermodynamic property estimation. * It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.



Proceedings of the 8th International Conference on Foundations of Computer Aided Process Design

Proceedings of the 8th International Conference on Foundations of Computer Aided Process Design Author
ISBN-10 9780444634429
Release 2014-07-14
Pages 840
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This volume collects together the presentations at the Eighth International Conference on Foundations of Computer-Aided Process Design, FOCAPD-2014, an event that brings together researchers, educators, and practitioners to identify new challenges and opportunities for process and product design. The chemical industry is currently entering a new phase of rapid evolution. The availability of low-cost feedstocks from natural gas is causing renewed investment in basic chemicals in the OECD, while societal pressures for sustainability and energy security continue to be key drivers in technology development and product selection. This dynamic environment creates opportunities to launch new products and processes and to demonstrate new methodologies for innovation, synthesis and design. FOCAPD-2014 fosters constructive interaction among thought leaders from academia, industry, and government and provides a showcase for the latest research in product and process design. Focuses exclusively on the fundamentals and applications of computer-aided design for the process industries. Provides a fully archival and indexed record of the FOCAPD14 conference Aligns the FOCAPD series with the ESCAPE and PSE series



21st European Symposium on Computer Aided Process Engineering

21st European Symposium on Computer Aided Process Engineering Author E. N. Pistikopoulos
ISBN-10 9780444538956
Release 2011-05-26
Pages 2029
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The European Symposium on Computer Aided Process Engineering (ESCAPE) series presents the latest innovations and achievements of leading professionals from the industrial and academic communities. The ESCAPE series serves as a forum for engineers, scientists, researchers, managers and students to present and discuss progress being made in the area of Computer Aided Process Engineering (CAPE). European industries large and small are bringing innovations into our lives, whether in the form of new technologies to address environmental problems, new products to make our homes more comfortable and energy efficient or new therapies to improve the health and well-being of European citizens. Moreover, the European Industry needs to undertake research and technological initiatives in response to humanity's "Grand Challenges", described in the declaration of Lund, namely, Global Warming, Tightening Supplies of Energy, Water and Food, Ageing Societies, Public Health, Pandemics and Security. Thus, the Technical Theme of ESCAPE 21 will be "Process Systems Approaches for Addressing Grand Challenges in Energy, Environment, Health, Bioprocessing & Nanotechnologies".



Green Chemical Engineering

Green Chemical Engineering Author
ISBN-10 9783527688418
Release 2018-07-06
Pages 400
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Green chemistry and chemical engineering belong together and this twelth volume in the successful Handbook of Green Chemistry series represents the perfect one-stop reference on the topic. Written by an international team of specialists with each section edited by international leading experts, this book provides first-hand insights into the field, covering chemical engineering process design, innovations in unit operations and manufacturing, biorefining and much more besides. An indispensable source for every chemical engineer in industry and academia.



Computer Aided Property Estimation for Process and Product Design

Computer Aided Property Estimation for Process and Product Design Author Georgios M. Kontogeorgis
ISBN-10 0080472281
Release 2004-06-30
Pages 436
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Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes. * This book presents the latest developments in computational modelling for thermodynamic property estimation. * It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.



19th European Symposium on Computer Aided Process Engineering

19th European Symposium on Computer Aided Process Engineering Author Jacek Jezowski
ISBN-10 044453525X
Release 2009-06-12
Pages 1200
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The 19th European Symposium on Computer Aided Process Engineering contains papers presented at the 19th European Symposium of Computer Aided Process Engineering (ESCAPE 19) held in Cracow, Poland, June 14-17, 2009. The ESCAPE series serves as a forum for scientists and engineers from academia and industry to discuss progress achieved in the area of CAPE. * CD-ROM that accompanies the book contains all research papers and contributions * International in scope with guest speeches and keynote talks from leaders in science and industry * Presents papers covering the latest research, key top areas and developments in computer aided process engineering (CAPE)



CADCAM in Education and Training

CADCAM in Education and Training Author Paul Arthur
ISBN-10 9781468485066
Release 2012-12-06
Pages 427
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CADCAM in Education and Training has been writing in one form or another for most of life. You can find so many inspiration from CADCAM in Education and Training also informative, and entertaining. Click DOWNLOAD or Read Online button to get full CADCAM in Education and Training book for free.



Handbook of Chemoinformatics Algorithms

Handbook of Chemoinformatics Algorithms Author Jean-Loup Faulon
ISBN-10 142008299X
Release 2010-04-21
Pages 454
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Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source. After a historical perspective of the applications of algorithms and graph theory to chemical problems, the book presents algorithms for two-dimensional chemical structures and three-dimensional representations of molecules. It then focuses on molecular descriptors, virtual screening methods, and quantitative structure–activity relationship (QSAR) models, before introducing algorithms to enumerate and sample chemical structures. The book also covers computer-aided molecular design, reaction network generation, and open source software and database technologies. The remaining chapters describe techniques developed in the context of bioinformatics and computational biology and their potential applications to chemical problems. This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.



Chemical Engineering Process Simulation

Chemical Engineering Process Simulation Author Nishanth G. Chemmangattuvalappil
ISBN-10 9780128038710
Release 2017-07-13
Pages 464
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Chemical Engineering Process Simulation is ideal for students, early career researchers, and practitioners, as it guides you through chemical processes and unit operations using the main simulation softwares that are used in the industrial sector. This book will help you predict the characteristics of a process using mathematical models and computer-aided process simulation tools, as well as model and simulate process performance before detailed process design takes place. Content coverage includes steady and dynamic simulations, the similarities and differences between process simulators, an introduction to operating units, and convergence tips and tricks. You will also learn about the use of simulation for risk studies to enhance process resilience, fault finding in abnormal situations, and for training operators to control the process in difficult situations. This experienced author team combines industry knowledge with effective teaching methods to make an accessible and clear comprehensive guide to process simulation. Ideal for students, early career researchers, and practitioners, as it guides you through chemical processes and unit operations using the main simulation softwares that are used in the industrial sector. Covers the fundamentals of process simulation, theory, and advanced applications Includes case studies of various difficulty levels to practice and apply the developed skills Features step-by-step guides to using Aspen Plus and HYSYS for process simulations available on companion site Helps readers predict the characteristics of a process using mathematical models and computer-aided process simulation tools



Integrated Design and Simulation of Chemical Processes

Integrated Design and Simulation of Chemical Processes Author Alexandre C. Dimian
ISBN-10 9780444627087
Release 2014-09-18
Pages 886
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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



11th International Symposium on Process Systems Engineering PSE2012

11th International Symposium on Process Systems Engineering   PSE2012 Author
ISBN-10 9780444595089
Release 2012-12-31
Pages 1800
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While the PSE community continues its focus on understanding, synthesizing, modeling, designing, simulating, analyzing, diagnosing, operating, controlling, managing, and optimizing a host of chemical and related industries using the systems approach, the boundaries of PSE research have expanded considerably over the years. While early PSE research was largely concerned with individual units and plants, the current research spans wide ranges of scales in size (molecules to processing units to plants to global multinational enterprises to global supply chain networks; biological cells to ecological webs) and time (instantaneous molecular interactions to months of plant operation to years of strategic planning). The changes and challenges brought about by increasing globalization and the the common global issues of energy, sustainability, and environment provide the motivation for the theme of PSE2012: Process Systems Engineering and Decision Support for the Flat World. Each theme includes an invited chapter based on the plenary presentation by an eminent academic or industrial researcher Reports on the state-of-the-art advances in the various fields of process systems engineering Addresses common global problems and the research being done to solve them



Process Systems Engineering 2003

Process Systems Engineering 2003 Author Bingzhen Chen
ISBN-10 UOM:39015060034538
Release 2003
Pages 1489
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Contains proceedings from the 8th International Symposium on Process Systems Engineering (PSE), which brought together the global community of process systems engineering researchers and practitioners involved in the creation and application of computing based methodologies for planning, design, operation, control, and maintenance of chemical processes. Contains proceeding from the 8th International Symposium on Process Systems Engineering Conference theme for PSE 2003 is 'supporting business decision making'



Product and Process Modelling

Product and Process Modelling Author Ian T. Cameron
ISBN-10 9780080932316
Release 2011-09-12
Pages 548
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This book covers the area of product and process modelling via a case study approach. It addresses a wide range of modelling applications with emphasis on modelling methodology and the subsequent in-depth analysis of mathematical models to gain insight via structural aspects of the models. These approaches are put into the context of life cycle modelling, where multiscale and multiform modelling is increasingly prevalent in the 21st century. The book commences with a discussion of modern product and process modelling theory and practice followed by a series of case studies drawn from a variety of process industries. The book builds on the extensive modelling experience of the authors, who have developed models for both research and industrial purposes. It complements existing books by the authors in the modelling area. Those areas include the traditional petroleum and petrochemical industries to biotechnology applications, food, polymer and human health application areas. The book highlights to important nature of modern product and process modelling in the decision making processes across the life cycle. As such it provides an important resource for students, researchers and industrial practitioners. Ian Cameron is Professor in Chemical Engineering at the University of Queensland with teaching, research, and consulting activities in process systems engineering. He has a particular interest in process modelling, dynamic simulation, and the application of functional systems perspectives to risk management, having extensive industrial experience in these areas. He continues to work closely with industry and government on systems approaches to process and risk management issues. He received his BE from the University of New South Wales (Australia) and his PhD from imperial College London. He is a Fellow of IChemE. Rafiqul Gani is a Professor of Systems Design at the Department of Chemical and Biochemical Engineering, Technical University of Denmark, and the director of the Computer Aided Product-Process Engineering Center (CAPEC). His research interests include the development of computer-aided methods and tools for modelling, property estimation and process-product synthesis and design. He received his BSc from Bangladesh University of Engineering and Technology in 1975, and his MSc in 1976 and PhD in 1980 from Imperial College London. He is the editor-in-chief of Computers and Chemical Engineering journal and Fellow of IChemE as well as AIChE. Product and process modelling; a wide range of case studies are covered Structural analysis of model systems; insights into structure and solvability Analysis of future developments; potential directions and significant research and development problems to be addressed



CAPE

CAPE Author
ISBN-10 3527308040
Release 2006-11-03
Pages 881
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CAPE has been writing in one form or another for most of life. You can find so many inspiration from CAPE also informative, and entertaining. Click DOWNLOAD or Read Online button to get full CAPE book for free.