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Modeling Of Chemical Reactions
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Book Synopsis Modeling of Chemical Reactions by : R.W. Carr
Download or read book Modeling of Chemical Reactions written by R.W. Carr and published by Elsevier. This book was released on 2007-09-04 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book
Book Synopsis Mathematical Models of Chemical Reactions by : Péter Érdi
Download or read book Mathematical Models of Chemical Reactions written by Péter Érdi and published by Manchester University Press. This book was released on 1989 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modelling of Chemical Reaction Systems by : K.H. Ebert
Download or read book Modelling of Chemical Reaction Systems written by K.H. Ebert and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: For rather a long time numerical results in chemical kinetics could only be obtained for very simple chemical reactions, most of which were of minor practi ca 1 importance. The avail abil ity of fast computers has provi ded new opportunities for developments in chemical kinetics. Chemical systems of practical interest are usually very complicated. They consi st of a great number of different el ementary chemi cal reacti ons, mostly with rate constants differi ng by many orders of magni tude, frequently with surface reacti on steps and often wi th transport processes. The deri vati on of a 'true' chemical mechani sm can be extremely cumbersome. Mostly this work is done by setting up 'reaction models' which are im proved step by step in comparison with precise experimental data. At this early stage mathematics is involved, which may al ready be rather complicated. Mathematical methods such as pertubation theory, graph theory, sensitivity analysis or numerical integration are necessary for the derivation and application of optimal chemical reaction models. Most theoretical work aimed at improving the mathematical methods was done on chemical reactions which mostly were of little practical im portance. Chemi cal engi neers, who evi dently k now well how important the chemical model s and their dynamics are for reactor desi gn, have al so to be convinced not only on the theoretical work but also on its practical applic abil ity.
Book Synopsis Modeling of Chemical Kinetics and Reactor Design by : A. Kayode Coker
Download or read book Modeling of Chemical Kinetics and Reactor Design written by A. Kayode Coker and published by Gulf Professional Publishing. This book was released on 2001-07-26 with total page 1132 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference conveys a basic understanding of chemical reactor design methodologies that incorporate both control and hazard analysis. It demonstrates how to select the best reactor for any particular chemical reaction, and how to estimate its size to determine the best operating conditions.
Book Synopsis Computer Modeling of Chemical Reactions in Enzymes and Solutions by : Arieh Warshel
Download or read book Computer Modeling of Chemical Reactions in Enzymes and Solutions written by Arieh Warshel and published by Wiley-Interscience. This book was released on 1997-03-28 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Book Synopsis Modeling of Chemical Reactions by : R.W. Carr
Download or read book Modeling of Chemical Reactions written by R.W. Carr and published by Elsevier Science. This book was released on 2007-11-01 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book
Book Synopsis Computational Flow Modeling for Chemical Reactor Engineering by : Vivek V. Ranade
Download or read book Computational Flow Modeling for Chemical Reactor Engineering written by Vivek V. Ranade and published by Academic Press. This book was released on 2002 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book relates the individual aspects of chemical reactor engineering and computational flow modeling in a coherent way to explain the potential of computational flow modeling for reactor engineering research and practice.
Book Synopsis Stochastic Modelling of Reaction–Diffusion Processes by : Radek Erban
Download or read book Stochastic Modelling of Reaction–Diffusion Processes written by Radek Erban and published by Cambridge University Press. This book was released on 2020-01-30 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical introduction to stochastic reaction-diffusion modelling is based on courses taught at the University of Oxford. The authors discuss the essence of mathematical methods which appear (under different names) in a number of interdisciplinary scientific fields bridging mathematics and computations with biology and chemistry. The book can be used both for self-study and as a supporting text for advanced undergraduate or beginning graduate-level courses in applied mathematics. New mathematical approaches are explained using simple examples of biological models, which range in size from simulations of small biomolecules to groups of animals. The book starts with stochastic modelling of chemical reactions, introducing stochastic simulation algorithms and mathematical methods for analysis of stochastic models. Different stochastic spatio-temporal models are then studied, including models of diffusion and stochastic reaction-diffusion modelling. The methods covered include molecular dynamics, Brownian dynamics, velocity jump processes and compartment-based (lattice-based) models.
Book Synopsis Chemical Reactions by : Antonio Laganà
Download or read book Chemical Reactions written by Antonio Laganà and published by Springer. This book was released on 2018-01-17 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.
Book Synopsis Kinetic Modeling of Reactions In Foods by : Martinus A.J.S. van Boekel
Download or read book Kinetic Modeling of Reactions In Foods written by Martinus A.J.S. van Boekel and published by CRC Press. This book was released on 2008-12-18 with total page 788 pages. Available in PDF, EPUB and Kindle. Book excerpt: The level of quality that food maintains as it travels down the production-to-consumption path is largely determined by the chemical, biochemical, physical, and microbiological changes that take place during its processing and storage. Authored by an internationally respected food quality expert, Kinetic Modeling of Reactions in Foods demonstrates
Book Synopsis Conservation Equations And Modeling Of Chemical And Biochemical Processes by : Said S.E.H. Elnashaie
Download or read book Conservation Equations And Modeling Of Chemical And Biochemical Processes written by Said S.E.H. Elnashaie and published by CRC Press. This book was released on 2003-03-26 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presenting strategies in control policies, this text uses a systems theory approach to predict, simulate and streamline plant operation, conserve fuel and resources, and increase workplace safety in the manufacturing, chemical, petrochemical, petroleum, biochemical and energy industries. Topics of discussion include system theory and chemical/biochemical engineering systems, steady state, unsteady state, and thermodynamic equilibrium, modeling of systems, fundamental laws governing the processes in terms of the state variables, different classifications of physical models, the story of chemical engineering in relation to system theory and mathematical modeling, overall heat balance with single and multiple chemical reactions and single and multiple reactions.
Book Synopsis Modeling Chemical Systems using Cellular Automata by : Lemont B. Kier
Download or read book Modeling Chemical Systems using Cellular Automata written by Lemont B. Kier and published by Springer Science & Business Media. This book was released on 2006-02-23 with total page 175 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems, first- and second-order kinetic phenomena, enzyme kinetics, vapor-liquid equilibrium, and atomic and molecular excited-state kinetics. The student experiences these systems through hands-on examples and guided studies. This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. The book is designed to be used as a text in undergraduate courses dealing with complex systems and/or as a computational supplement to laboratory courses taught at the undergraduate level. The book includes: - Compact descriptions of a large variety of physical and chemical phenomena - Illustrative examples of simulations, with exercises for further study - An instructor's manual for use of the program The book will be of great value in undergraduate courses in chemistry, physics, biology, applied mathematics, and bioinformatics, and as a supplement for laboratory courses in introductory chemistry, organic chemistry, physical chemistry, medicinal chemistry, chemical engineering and other courses dealing with statistical and dynamic systems. It allows the exploration of a wide range of dynamic phenomena, many of which are not normally accessible within conventional laboratory settings due to limitations of time, cost, and experimental equipment. The book is both a textbook on applied Cellular Automata and a lab manual for chemistry (physics, engineering) courses with lab activity. It would supplement other lab work and be an additonal book the students would use in the course. The authors have assessed the emerging need for this kind of activity in science labs because of the cost of the practical activitites and the frequent failure of some exercises leading to lost didactic value of some experiments. This book is pioneering an alternative that will grow in use. There are no course directors who would use Cellular Automata exclusively. The authors see an emerging interest in this kind of work in courses that contain lab exercises. One such course is the graduate course that Lemont Kier gives in Life Sciences about complexity. He uses many examples and studies from Cellular Automata in the latter part of this course.
Book Synopsis Computer Modeling of Chemical Reactions in Enzymes and Solutions by : Arieh Warshel
Download or read book Computer Modeling of Chemical Reactions in Enzymes and Solutions written by Arieh Warshel and published by Wiley-Interscience. This book was released on 1991-11-29 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Book Synopsis Advanced Data Analysis and Modelling in Chemical Engineering by : Denis Constales
Download or read book Advanced Data Analysis and Modelling in Chemical Engineering written by Denis Constales and published by Elsevier. This book was released on 2016-08-23 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work Includes classical analytical methods, computational methods, and methods of symbolic computation Covers the latest cutting edge computational methods, like symbolic computational methods
Book Synopsis Modeling of Chemical Reactions by : R.W. Carr
Download or read book Modeling of Chemical Reactions written by R.W. Carr and published by Elsevier Science. This book was released on 2007-11-01 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book
Book Synopsis Modeling and Simulation of Heterogeneous Catalytic Reactions by : Olaf Deutschmann
Download or read book Modeling and Simulation of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and published by John Wiley & Sons. This book was released on 2013-09-18 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.
Book Synopsis An Introduction to Computational Fluid Dynamics The Finite Volume Method, 2/e by : Versteeg
Download or read book An Introduction to Computational Fluid Dynamics The Finite Volume Method, 2/e written by Versteeg and published by Pearson Education India. This book was released on 2007 with total page 518 pages. Available in PDF, EPUB and Kindle. Book excerpt:
