Reaction Rate Constant Computations PDF Download
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Author: Keli Han
Publisher: Royal Society of Chemistry
ISBN: 1849736502
Category : Science
Languages : en
Pages : 592
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Book Description
The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.
Author: Keli Han
Publisher: Royal Society of Chemistry
ISBN: 1849736502
Category : Science
Languages : en
Pages : 592
Get Book Here
Book Description
The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.
Author: Herbert DaCosta
Publisher: John Wiley & Sons
ISBN: 1118166116
Category : Science
Languages : en
Pages : 310
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Book Description
Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, chemical engineering, and related fields.
Author: Paul Flowers
Publisher:
ISBN: 9781947172623
Category : Chemistry
Languages : en
Pages : 0
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Book Description
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
Author: Jerzy Leszczynski
Publisher: World Scientific
ISBN: 9812567429
Category : Computers
Languages : en
Pages : 345
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Book Description
There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied ? not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.
Author: Donald Leo Thompson
Publisher: World Scientific
ISBN: 9789810233426
Category : Science
Languages : en
Pages : 764
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Book Description
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Author: T. L. Burks
Publisher:
ISBN:
Category : Chemical kinetics
Languages : en
Pages : 70
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Book Description
A set of elementary reactions and their corresponding rate coefficients has been assembled to describe the homogeneous H2-O2 reaction system over the temperature range 300-3000 K. The reaction mechanism was drawn together assuming that H2-O2 reactive mixtures could be adequately described in terms of self-consistent, thermal distributions of electronically neutral, ground-state reactants, intermediates and products. The resulting time-dependent ordinary differential equations describing the system were integrated assuming various initial pressures, temperatures and initial concentrations of reactants and diluents. The computed results have been compared with experimentally observed induction times, second explosion limits, the rate of reaction above the second explosion limit and the temporal behavior of reaction species. The good agreement between the computational and experimental results attests to the accuracy of the assembled mechanism in its description of the homogeneous reaction system and supports the validity of the set of associated rate coefficients for the elementary reactions of the mechanism over a broad range of reaction conditions. (Author).
Author: Masoud Soroush
Publisher: MDPI
ISBN: 303928813X
Category : Technology & Engineering
Languages : en
Pages : 320
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Book Description
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.
Author: Osvaldo Gervasi
Publisher: Springer Science & Business Media
ISBN: 3642024572
Category : Computers
Languages : en
Pages : 980
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Book Description
The two-volume set LNCS 5592 and 5593 constitutes the refereed proceedings of the International Conference on Computational Science and Its Applications, ICCSA 2009, held in Seoul, Korea, in June/July, 2009. The two volumes contain papers presenting a wealth of original research results in the field of computational science, from foundational issues in computer science and mathematics to advanced applications in virtually all sciences making use of computational techniques. The topics of the fully refereed papers are structured according to the five major conference themes: computational methods, algorithms and scientific applications, high performance technical computing and networks, advanced and emerging applications, as well as information systems and information technologies. Moreover, submissions from more than 20 workshops and technical sessions contribute to this publication.These cover topics such as geographical analysis, urban modeling, spatial statistics, wireless and ad hoc networking, logical, scientific and computational aspects of pulse phenomena in transitions, high-performance computing and information visualization, sensor network and its applications, molecular simulations structures and processes, collective evolutionary systems, software engineering processes and applications, molecular simulations structures and processes, internet communication security, security and privacy in pervasive computing environments, and mobile communications.
Author: Nenad Filipovic
Publisher: Academic Press
ISBN: 0128195843
Category : Science
Languages : en
Pages : 448
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Book Description
Computational Modeling in Bioengineering and Bioinformatics promotes complementary disciplines that hold great promise for the advancement of research and development in complex medical and biological systems, and in the environment, public health, drug design, and so on. It provides a common platform by bridging these two very important and complementary disciplines into an interactive and attractive forum. Chapters cover biomechanics and bioimaging, biomedical decision support system, data mining, personalized diagnoses, bio-signal processing, protein structure prediction, tissue and cell engineering, biomedical image processing, analysis and visualization, high performance computing and sports bioengineering. The book's chapters are the result of many international projects in the area of bioengineering and bioinformatics done at the Research and Development Center for Bioengineering BioIRC and by the Faculty of Engineering at the University of Kragujevac, Serbia. - Presents recent advances at the crossroads of biomedical engineering and bioinformatics, one of the hottest areas in biomedical and clinical research - Discusses a wide range of leading-edge research topics, including biomechanics and bioimaging, biomedical decision support systems, data mining, personalized diagnoses, bio-signal processing, protein structure prediction, tissue and cell engineering, amongst others - Includes coverage of biomechanical, bioengineering and computational methods of treatment and diagnosis
Author: Sanjay Misra
Publisher: Springer
ISBN: 3030243117
Category : Computers
Languages : en
Pages : 590
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Book Description
The six volumes LNCS 11619-11624 constitute the refereed proceedings of the 19th International Conference on Computational Science and Its Applications, ICCSA 2019, held in Saint Petersburg, Russia, in July 2019. The 64 full papers, 10 short papers and 259 workshop papers presented were carefully reviewed and selected form numerous submissions. The 64 full papers are organized in the following five general tracks: computational methods, algorithms and scientific applications; high performance computing and networks; geometric modeling, graphics and visualization; advanced and emerging applications; and information systems and technologies. The 259 workshop papers were presented at 33 workshops in various areas of computational sciences, ranging from computational science technologies to specific areas of computational sciences, such as software engineering, security, artificial intelligence and blockchain technologies.
