Reaction Rate Constant Computations
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Reaction Rate Constant Computations
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Author : Keli Han
language : en
Publisher: Royal Society of Chemistry
Release Date : 2014
Reaction Rate Constant Computations written by Keli Han and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Science categories.
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.
Reaction Rate Constant Computations
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Author : Keli Han
language : en
Publisher: Royal Society of Chemistry
Release Date : 2013-10-18
Reaction Rate Constant Computations written by Keli Han and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-18 with Science categories.
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.
Rate Constant Calculation For Thermal Reactions
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Author : Herbert DaCosta
language : en
Publisher: John Wiley & Sons
Release Date : 2011-12-28
Rate Constant Calculation For Thermal Reactions written by Herbert DaCosta and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-28 with Science categories.
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.
Modern Methods For Multidimensional Dynamics Computations In Chemistry
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Author : Donald Leo Thompson
language : en
Publisher: World Scientific
Release Date : 1998
Modern Methods For Multidimensional Dynamics Computations In Chemistry written by Donald Leo Thompson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
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.
Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2006
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Computers categories.
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.
Computational Chemistry Reviews Of Current Trends Vol 10
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2006-06-01
Computational Chemistry Reviews Of Current Trends Vol 10 written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-06-01 with Science categories.
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.
A Computational Study Of The Chemical Kinetics Of Hydrogen Combustion
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Author : T. L. Burks
language : en
Publisher:
Release Date : 1981
A Computational Study Of The Chemical Kinetics Of Hydrogen Combustion written by T. L. Burks and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1981 with Chemical kinetics categories.
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).
Principles Of Computational Cell Biology
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Author : Volkhard Helms
language : en
Publisher: John Wiley & Sons
Release Date : 2008-07-21
Principles Of Computational Cell Biology written by Volkhard Helms and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-07-21 with Medical categories.
This first textbook of its kind provides an ideal introduction to the field for students of biology and bioinformatics. Carefully designed study exercises -- with corresponding answers -- offer excellent support for those preparing for exams in these subjects, and help introduce the more technical aspects of the topic while keeping maths to a minimum. In particular the text focuses on a network-based approach to the study of cellular systems.
Computational Subsurface Hydrology
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Author : Gour-Tsyh (George) Yeh
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Subsurface Hydrology written by Gour-Tsyh (George) Yeh and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Any numerical subsurface model is comprised of three components: a theoretical basis to translate our understanding phenomena into partial differential equations and boundary conditions, a numerical method to approximate these governing equations and implement the boundary conditions, and a computer implementation to generate a generic code for research as well as for practical applications. Computational Subsurface Hydrology: Reactions, Transport, and Fate is organized around these themes. The fundamental processes occurring in subsurface media are rigorously integrated into governing equations using the Reynolds transport theorem and interactions of these processes with the surrounding media are sophisticatedly cast into various types of boundary conditions using physical reasoning. A variety of numerical methods to deal with reactive chemical transport are covered in Computational Subsurface Hydrology: Reactions, Transport, and Fate with a particular emphasis on the adaptive local grid refinement and peak capture using the Lagrangian-Eulerian approach. The topics on coupled fluid flows and reactive chemical transport are unique contributions of this book. They serve as a reference for research as well as for practical applications with a computer code that can be purchased from the author. Four computer codes to simulate vertically integrated horizontal solute transport (LEMA), contaminant transport in moving phreatic aquifers in three dimensions (3DLEMA), solute transport in variably saturated flows in two dimensions (LEWASTE), and solute transport under variably saturated flows in three dimensions (3DLEWASTE) are covered. These four computer codes are designed for generic applications to both research and practical problems. They could be used to simulate most of the practical, real-world field problems. Reactive chemical transport and its coupling with fluid flows are unique features in this book. Theories, numerical implementations, and example problems of coupled reactive transport and flows in variably saturated media are presented. A generic computer code, HYDROGEOCHEM 3.0, is developed. A total of eight example problems are used to illustrate the application of the computational model. These problems are intended to serve as examples for setting up a variety of simulations that one may encounter in research and field-site applications. Computational Subsurface Hydrology: Reactions, Transport, and Fate offers practicing engineers and scientists a theoretical background, numerical methods, and computer codes for modeling contaminant transport in subsurface media. It also serves as a textbook for senior and graduate course on reactive chemical transport in subsurface media in disciplines such as civil and environmental engineering, agricultural engineering, geosciences, soil sciences, and chemical engineering. Computational Subsurface Hydrology: Reactions, Transport, and Fate presents a systematic derivation of governing equations and boundary conditions of subsurface contaminant transport as well as reaction-based geochemical and biochemical processes. It discusses a variety of numerical methods for moving sharp-front problems, expounds detail procedures of constructing Lagrangian-Eulerian finite element methods, and describes precise implementation of computer codes as they are applied to subsurface contaminant transport and biogeochemical reactions.
Computational Methods For Polymers
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Author : Masoud Soroush
language : en
Publisher: MDPI
Release Date : 2020-12-10
Computational Methods For Polymers written by Masoud Soroush and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-10 with Technology & Engineering categories.
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.