Download or read book Chemical Kinetics and Mechanism written by M Mortimer and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Mechanism considers the role of rate of reaction. It begins by introducing chemical kinetics and the analysis of reaction mechanism, from basic well-established concepts to leading edge research. Organic reaction mechanisms are then discussed, encompassing curly arrows, nucleophilic substitution and E1 and E2 elimination reactions. The book concludes with a Case Study on Zeolites, which examines their structure and internal dimensions in relation to their behaviour as molecular sieves and catalysts. The accompanying CD-ROM contains the "Kinetics Toolkit", a graph-plotting application designed for manipulation and analysis of kinetic data, which is built into many of the examples, questions and exercises in the text. There are also interactive activities illustrating reaction mechanisms. The Molecular World series provides an integrated introduction to all branches of chemistry for both students wishing to specialise and those wishing to gain a broad understanding of chemistry and its relevance to the everyday world and to other areas of science. The books, with their Case Studies and accompanying multi-media interactive CD-ROMs, will also provide valuable resource material for teachers and lecturers. (The CD-ROMs are designed for use on a PC running Windows 95, 98, ME or 2000.)

Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford Graduate Texts. This book was released on 2018 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a central topic at the interface of chemistry and physics--the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. The emphasis is on concepts and insights obtained via analytical theories rather than computational and numerical aspects. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a comprehensive presentation of transition-state theory which plays an important role in practice, and a detailed discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems. The second edition includes updated descriptions of adiabatic and non-adiabatic electron-nuclear dynamics, an expanded discussion of classical two-body models of chemical reactions, including the Langevin model, additional material on quantum tunnelling and its implementation in Transition-State Theory, and a more thorough description of the Born and Onsager models for solvation.

Download or read book Theories of Molecular Reaction Dynamics written by Niels E. Henriksen and published by Oxford University Press, USA. This book was released on 2008 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.

Download or read book Predictive Chemical Kinetics for Auto Ignition of Fuel Blends written by Nathan Wa-Wai Yee and published by . This book was released on 2018 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Predictive chemical kinetics plays an important part in the study of chemical systems by reducing the need for expensive experiments. The size and complexity of modem chemical mechanisms increasingly require the use of automated mechanism generators, such as the Reaction Mechanism Generator (RMG). Use of these automated generators for creating quality chemical mechanisms necessitates accurate reaction rates. Unfortunately, the vast majority of kinetic parameters governing rate constants are not known. The goals of this thesis are the accurate estimation of kinetic parameters and its application to the prediction of auto ignition in fuel blends. At the molecular scale, quantum chemical methods can give kinetic coefficients with accuracy nearing those of experiments. Even when specific kinetic parameters are unavailable, rates can be evaluated by analogy to similar molecules. RMG uses an averaging scheme based on arranging functional groups in a hierarchical tree structure. We have been able to continue expansion of the database to species with nitrogen and sulfur, improve methods for structural representation, and showcase validation for thermochemistry and kinetic parameter estimates. Studying kinetics at the mechanistic level allows insight into the interaction between chemical reactions. Specifically, we have been interested in finding and analyzing the reaction pathways relevant to auto ignition, simplifying well-studied fuel mechanisms for propane and methanol. We were able to define clear stages of ignition and report the controlling chemistry during each stage. Understanding of these base fuels provides the basis to analyzing ignition for larger and more novel fuels. Finally, from a macroscopic perspective we studied ignition for blends of phenolic additives in gasoline. Chemical mechanisms generated by RMG were modeled in a variable volume reactor that emulate end gas conditions of the CRF engine used to evaluate Research Octane Number (RON). We predicted the effect each additive has on the timing of ignition, which were later proven to be reasonably accurate by experimental validation. The chemical pathways that affect the ignition were analyzed and discussed. Finally, we developed a framework for predicting several different aspects of potential fuel additives, which could help eliminate costly experiments by identifying unsuitable candidates before they are even synthesized.

Download or read book Chemical Kinetics written by Ralph E. Weston and published by Prentice Hall. This book was released on 1972 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:

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.

Download or read book Chemical Kinetics and Reaction Dynamics written by Santosh K. Upadhyay and published by Springer Science & Business Media. This book was released on 2007-04-29 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

Download or read book Predictive Chemical Kinetics written by Joshua William Allen and published by . This book was released on 2013 with total page 218 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of petroleum-based fuels for transportation accounted for more than 25% of the total energy consumed in 2012, both in the United States and throughout the world. The finite nature of world oil reserves and the effects of burning petroleum-based fuels on the world's climate have motivated efforts to develop alternative, renewable fuels. A major category of alternative fuels is biofuels, which potentially include a wide variety of hydrocarbons, alcohols, aldehydes, ketones, ethers, esters, etc. To select the best species for use as fuel, we need to know if it burns cleanly, controllably, and efficiently. This is especially important when considering novel engine technologies, which are often very sensitive to fuel chemistry. The large number of candidate fuels and the high expense of experimental engine tests motivates the use of predictive theoretical methods to help quickly identify the most promising candidates. This thesis presents several contributions in the areas of predictive chemical kinetics and automatic mechanism generation, particularly in the area of reaction kinetics. First, the accuracy of several methods of automatic, high-throughput estimation of reaction rates are evaluated by comparison to a test set obtained from the NIST Chemical Kinetics Database. The methods considered, including the classic Evans-Polanyi correlation, the "rate rules" method currently used in the RMG software, and a new method based on group contribution theory, are shown to not yet obtain the order-of-magnitude accuracy desired for automatic mechanism generation. Second, a method of very accurate computation of bimolecular reaction rates using ring polymer molecular dynamics (RPMD) is presented. RPMD rate theory enables the incorporation of quantum effects (zero-point energy and tunneling) in reaction kinetics using classical molecular dynamics trajectories in an extended phase space. A general-purpose software package named RPMD-rate was developed for conducting such calculations, and the accuracy of this method was demonstrated by investigating the kinetics and kinetic isotope effect of the reaction OH + CH4 --> CH3 + H2O. Third, a general framework for incorporating pressure dependence in thermal unimolecular reactions, which require an inert third body to provide or remove the energy needed for reaction via bimolecular collisions, was developed. Within this framework, several methods of reducing the full, master equation-based model to a set of phenomenological rate coefficients k(T, P) are compared using the chemically-activated reaction of acetyl radical with oxygen as a case study, and recommendations are made as to when each method should be used. This also resulted in a general-purpose code for calculating pressure-dependent kinetics, which was applied to developing an ab initio model of the reaction of the Criegee biradical CH 200 with small carbonyls that reproduces recent experimental results. Finally, the ideas and techniques of estimating reaction kinetics are brought together for the development of a detailed kinetics model of the oxidation of diisopropyl ketone (DIPK), a candidate biofuel representative of species produced from cellulosic biomass conversion using endophytic fungi. The model is evaluated against three experiments covering a range of temperatures, pressures, and oxygen concentrations to show its strengths and weaknesses. Our ability to automatically generate this model and systematically improve its parameters without fitting to the experimental results demonstrates the validity and usefulness of the predictive chemical kinetics paradigm. These contributions are available as part of the Reaction Mechanism Generator (RMG) software package.

Download or read book Chemical Kinetics written by Manju Singh, 1st and published by . This book was released on 2021-09-24 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical kinetics is the study of how fast or slow chemical reactions occur. Rate of a chemical reaction is change in the concentration of reactants or products over a time period. It relates the rate of formation of products and the rate of disappearance of reactants in a given balanced chemical equation for the reaction. It explains how the activation energy affects the rates of chemical reaction. Use of Arrhenius Equation for the temperature dependence of rate of a chemical reaction and prediction of a rate law for a reaction having multistep mechanism given the individual steps in the mechanism are incorporated in the book. Chemical Kinetics is a core topic in all undergraduate chemistry courses. In this book, I have intended that it should provide a complete coverage of chemical kinetics, which is necessary for the various future users in the fields of Chemistry, Physical Chemistry, Materials Science, ad Chemical Engineering. The book explores the various factors that affect the rate of a chemical reaction. I hope the present book shall provide such knowledge of Chemical kinetics as is required by the average serious student of chemistry.

Download or read book Advances in Chemical Engineering written by Guy B. Marin and published by Elsevier. This book was released on 2011-09-21 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding and modeling the kinetics of chemical reactions is crucial to any research and development effort aimed at process optimization and innovation. This volume of Advances in Chemical Engineering provides four complementary points of view. It reflects state-of-the-art developments as well as views on the way to proceed by reporting on the efforts of a representative, sample of research and development groups. A first contribution by W.H. Green Jr. sets the scene. The author advocates a paradigm shift in chemical kinetics from "postdictive" to predictive models. The contribution from the Politecnico di Milano reports on the tremendous experience accumulated over the years in the field of steam cracking, one of the largest scale production processes of the petrochemical industry. The Russian school of chemical kinetics is represented by a chapter on oxidation of alkanes, this contribution addresses more "philosophical" issues. The last chapter gives an indication of the state-of-the-art in an industrial environment. Provides original reviews Presents leading chemical engineers as authors Reviews state-of-the-art developments

Download or read book Introduction to Chemical Kinetics written by Gordon Skinner and published by Elsevier. This book was released on 2012-12-02 with total page 225 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Chemical Kinetics is a compilation of lecture notes of the author about principles, concepts, and theories in chemical kinetics. The book tackles the nature of chemical kinetics, reaction rates and order, and thermodynamic consistency of rate laws. The effects of temperature on kinetics, prediction of reaction rates, gas-phase reactions, and controlled reactions are also discussed. The text also explains the reactions catalyzed by enzymes; reactions in solids and heterogenous systems; oxidation of metals; catalysis of reactions by solids; and methods for different reaction rates. The monograph is recommended as a textbook for undergraduate students in chemistry who are currently taking up kinetics, as it is an easily understood and concise book that can also be used as reference.

Download or read book Introduction to Chemical Kinetics written by Margaret Robson Wright and published by John Wiley & Sons. This book was released on 2005-08-19 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: The range of courses requiring a good basic understanding of chemical kinetics is extensive, ranging from chemical engineers and pharmacists to biochemists and providing the fundamentals in chemistry. Due to the wide reaching nature of the subject readers often struggle to find a book which provides in-depth, comprehensive information without focusing on one specific subject too heavily. Here Dr Margaret Wright provides an essential introduction to the subject guiding the reader through the basics but then going on to provide a reference which professionals will continue to dip in to through their careers. Through extensive worked examples, Dr Wright, presents the theories as to why and how reactions occur, before examining the physical and chemical requirements for a reaction and the factors which can influence these. * Carefully structured, each chapter includes learning objectives, summary sections and problems. * Includes numerous applications to show relevance of kinetics and also provides plenty of worked examples integrated throughout the text.

Download or read book Kinetics and Mechanism written by John W. Moore and published by John Wiley & Sons. This book was released on 1981-09-30 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: The third edition of a classic text originally by Frost and Pearson, that describes the fundamental principles and established practices that apply to the study and the rates and mechanisms of homogeneous chemical reactions in the gas phase and in solution. Incorporates new advances made during the past 20 years in the study of individual molecular collisions by molecular-beam, laser applications to experimental kinetics, theoretical treatments of reaction rates and our understanding of the principles that govern rates of reaction in solution. Presents numerous examples of the deduction of mechanism from experiment, including intimate details such as stereochemistry and the dependence of reaction pathway on the exact energy states of reacting particles.

Download or read book Chemical Kinetics written by Luis Arnaut and published by Elsevier. This book was released on 2006-12-21 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses. * Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations* Of special interest to Industrial Chemistry and Biochemistry

Download or read book Chemical Kinetics written by Kenneth Antonio Connors and published by Wiley-VCH Verlag GmbH. This book was released on 1990 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics The Study of Reaction Rates in Solution Kenneth A. Connors This chemical kinetics book blends physical theory, phenomenology and empiricism to provide a guide to the experimental practice and interpretation of reaction kinetics in solution. It is suitable for courses in chemical kinetics at the graduate and advanced undergraduate levels. This book will appeal to students in physical organic chemistry, physical inorganic chemistry, biophysical chemistry, biochemistry, pharmaceutical chemistry and water chemistry all fields concerned with the rates of chemical reactions in the solution phase.

Download or read book Summary Report on the Workshop on High Temperature Chemical Kinetics Applications to Combustion Research written by National Measurement Laboratory (U.S.) and published by . This book was released on 1978 with total page 100 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Chemical Kinetics and Catalysis written by Richard I. Masel and published by Wiley-Interscience. This book was released on 2001-04-13 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides a thorough and up-to-date treatment of chemical kinetics and catalysis, combining traditional background information with the latest computational methods for fitting data to appropriate rate equations. Demonstrates how the vastly improved computational tools now available allow application of kinetic concepts to understanding and predicting the behavior of diverse and complex phenomena, including biological systems, semiconductor growth, and corrosion. * Contains chapters reviewing of kinetic concepts, introducing kinetics via rate equations and mechanisms, explaining the theory of reaction rates (a section on trajectory calculations to simulate reactions), predicting potential energy surfaces (methods for directing the reaction rate), and discussing catalysis with a focus on modifying the reaction rate. * A useful reference guide, providing the essential basics along with numerous solved examples, problems, and illustrative computer programs.