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A Chemical Kinetic Modeling Study Of Chlorinated Hydrocarbon Combustion
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Book Synopsis A Chemical Kinetic Modeling Study of Chlorinated Hydrocarbon Combustion by :
Download or read book A Chemical Kinetic Modeling Study of Chlorinated Hydrocarbon Combustion written by and published by . This book was released on 1990 with total page 15 pages. Available in PDF, EPUB and Kindle. Book excerpt: The combustion of chloroethane is modeled as a stirred reactor so that we can study critical emission characteristics of the reactor as a function of residence time. We examine important operating conditions such as pressure, temperature, and equivalence ratio and their influence on destructive efficiency of chloroethane. The model uses a detailed chemical kinetic mechanism that we have developed previously for C3 hydrocarbons. We have added to this mechanism the chemical kinetic mechanism for C2 chlorinated hydrocarbons developed by Senkan and coworkers. In the modeling calculations, sensitivity coefficients are determined to find which reaction-rate constants have the largest effect on destructive efficiency. 24 refs., 6 figs., 1 tab.
Book Synopsis Chemical Kinetic Modeling of Chlorinated Hydrocarbons Under Stirred-reactor Conditions by :
Download or read book Chemical Kinetic Modeling of Chlorinated Hydrocarbons Under Stirred-reactor Conditions written by and published by . This book was released on 1990 with total page 23 pages. Available in PDF, EPUB and Kindle. Book excerpt: The combustin of chloroethane is modeled as a stirred reactor so that we can study critical emission characteristics of the reactor as a function of residence time. We examine important operating conditions such as pressure, temperature, and equivalence ratio and their influence on destructive efficiency of chloroethane and production of other chlorinated products. The model uses a detailed chemical kinetic mechanism that we have developed previously for C3 hydrocarbons. We have added to this mechanism the chemical kinetic mechanism for C2 chlorinated hydrocarbons developed by Senkan and coworkers. Some reactions have been added to Senkan's mechanism and some of the reaction-rate expressions have been updated to reflect recent developments in the literature. In the modeling calculations, sensitivity coefficients are determined to find which reaction-rate constants have the largest effect on destructive efficiency. 25 refs., 6 figs., 1 tab.
Book Synopsis Automatic Generation of Detailed Kinetic Models for Complex Chemical Systems by : Fariba Seyedzadeh Khanshan
Download or read book Automatic Generation of Detailed Kinetic Models for Complex Chemical Systems written by Fariba Seyedzadeh Khanshan and published by . This book was released on 2016 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Detailed chemical kinetic mechanisms represent molecular interactions that occur when chemical bonds are broken and reformed into new chemical compounds. Many natural and industrial processes such as combustion of hydrocarbons, biomass conversion into re- newable fuels, and synthesis of halogenated-hydrocarbon through halogenation reactions, include reaction network with hundred of species and thousands of reactions. Recently, the potential of such processes is leading to rapid industrial expansion and facing some technical drawbacks. Among various tools, detailed kinetic modeling is a reliable way to improve the scientific understanding of such systems and therefore optimize process conditions for desired production plans. Detailed chemical kinetic modeling is sensitive to the system chemistry, and sometimes too complex to model by hand. For example, utilizing predictive theoretical models by hand for biomass thermal conversion, which in- clude a wide variety of heavy cyclic oxygenated molecules, alcohols, aldehydes, ketones, ethers, esters, etc., is tedious. It is preferable to teach our chemistry knowledge to computers, and generate detailed chemical models automatically. To generate comprehensive detailed models, an extensive set of reaction classes, which would define how species can react with each other, should be implemented in mechanism generators. In this thesis, Reaction Mechanism Genera- tor (RMG), an open-source software, has been used to build detailed kinetic models for complex chemical systems. This thesis presents several significant contributions in the area of predictive automatic kinetic mechanism generation for biofuels thermal conversion and reactions of many chlo- rinated hydrocarbons. The first section of this thesis describes significant contributions in detailed kinetic modeling of bio-oil gasification for syngas production using RMG. The major challenge in modeling bio-oil gasification is the presence of a wide range of cyclic oxygenated species and several progress has been made in RMG to improve the automated chemical modeling of this process. RMG-built models were evaluated by comparison to available published data and to improve the understanding of such detailed models, dif- ferent types of analysis such as sensitivity analysis were performed. The second section of this thesis presents a theoretical study of the gas-phase unimolec- ular thermal decomposition of heterocyclic compounds via single step exo and endo ring opening reaction classes. Quantum chemical calculations were performed for a smaller set of reactants belonging to the endo and exo reaction classes and data were used to inspect the 'rate calculation rules' method. To study the e↵ect of the direct ring open- ing reactions in the automated detailed kinetic model generation, the bio-oil gasification mechanism, from Chapter 1, was updated after updating RMGs kinetic database with these new single step ring opening reaction classes and associated rate rules. The third section of this thesis provides significant contributions toward facilitating the automatic generation of predictive detailed kinetic models for 1,1,2,3- tetrachloropropene (1230xa) production and other hydrocarbon chlorination processes. In order to enable RMG to model chlorinated hydrocarbon conversions, the chlorine (Cl) chemistry has been added into the the Python version of the software. A model has been generated in RMG for 1230xa production with known associated thermodynamic and kinetic parameters. For model evaluation, reaction flux analysis and sensitivity analysis were performed to reveal the important reaction channels in the RMG-built model and several improvements to thermodynamic estimates were discussed. The ability to automatically generate these models for such complex chemical systems demonstrates the predictive capability of detailed chemical modeling. The impact of such models significantly improves the scientific understanding of two industrial chemical processes, bio-oil gasification and chlorination.
Book Synopsis Summary Report on the Workshop on High Temperature Chemical Kinetics, Applications to Combustion Research by : National Measurement Laboratory (U.S.)
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:
Book Synopsis Chemical Kinetic Models for Combustion of Hydrocarbons and Formation of Nitric Oxide by : Casimir J. Jachimowski
Download or read book Chemical Kinetic Models for Combustion of Hydrocarbons and Formation of Nitric Oxide written by Casimir J. Jachimowski and published by . This book was released on 1980 with total page 36 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Kinetic Modelling of Hydrocarbon Combustion by : Flavio Marsano
Download or read book Chemical Kinetic Modelling of Hydrocarbon Combustion written by Flavio Marsano and published by . This book was released on 1998 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Kinetic Models for Combustion of Hydrocarbons and Formation of Nitric Oxide by :
Download or read book Chemical Kinetic Models for Combustion of Hydrocarbons and Formation of Nitric Oxide written by and published by . This book was released on 1980 with total page 36 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Kinetics of the Gas Phase Combustion of Fuels by : Francis Westley
Download or read book Chemical Kinetics of the Gas Phase Combustion of Fuels written by Francis Westley and published by . This book was released on 1976 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Work supported by the Office of Standard Reference Data, National Bureau of Standards, Naval Sea Systems Command, Department of the Navy, and Division of Conservation, Research and Technology, Energy Research and Development Administration.
Book Synopsis Chemistry of Hydrocarbon Combustion by : David. Hucknall
Download or read book Chemistry of Hydrocarbon Combustion written by David. Hucknall and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: The scientific and economic importance of the high-temperature reactions of hydrocarbons in both the presence and absence of oxygen cannot be overemphasized. A vast chemical industry exists based on feedstocks produced by the controlled pyrolysis of hydrocarbons, while uncontrolled combustion in air is still among the most important sources of heat and mechanical energy. The detonation and explosion of hydrocarbon-oxidant mixtures can however, be a highly dangerous phenomenon which destroys lives and equipment. In order that control can be exerted over combustion processes, a complete description of hydrocarbon oxidation and pyrolysis is required. A major contribution to this is an understanding of the unstable intermediates involved and their reactions. The aim of this book is to review our knowledge of the chemistry of hydrocarbon combustion and to consider the data which are available for relevant reactions. Chapter 1 describes early studies in which the apparent complexity of the chemistry was established and the type of information required for a better understanding was defined. Experimental studies of the overall process which were carried out with the aim of establishing the sequence of stable chemical intermediates and some of the unstable species are described in Chapter 2. The limited nature of the information thus obtained showed that independent studies of individual reactions involving the unstable species were required. In Chapter 3 investigations specifically aimed at the determination of the kinetics of elementary reactions are discussed.
Book Synopsis Experimental and Kinetic Modeling Study of Cyclohexane and Its Mono-alkylated Derivatives Combustion by : Zhandong Wang
Download or read book Experimental and Kinetic Modeling Study of Cyclohexane and Its Mono-alkylated Derivatives Combustion written by Zhandong Wang and published by Springer. This book was released on 2018-01-30 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis investigates the combustion chemistry of cyclohexane, methylcyclohexane, and ethylcyclohexane on the basis of state-of-the-art synchrotron radiation photoionization mass spectrometry experiments, quantum chemistry calculations, and extensive kinetic modeling. It explores the initial decomposition mechanism and distribution of the intermediates, proposes a novel formation mechanism of aromatics, and develops a detailed kinetic model to predict the three cycloalkanes’ combustion properties under a wide range of conditions. Accordingly, the thesis provides an essential basis for studying much more complex cycloalkanes in transport fuels and has applications in engine and fuel design, as well as emission control.
Book Synopsis Global Chemical Kinetics of Fossil Fuels by : Alan K. Burnham
Download or read book Global Chemical Kinetics of Fossil Fuels written by Alan K. Burnham and published by Springer. This book was released on 2017-02-11 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the origin and chemical structure of sedimentary organic matter, how that structure relates to appropriate chemical reaction models, how to obtain reaction data uncontaminated by heat and mass transfer, and how to convert that data into global kinetic models that extrapolate over wide temperature ranges. It also shows applications for in-situ and above-ground processing of oil shale, coal and other heavy fossil fuels. It is essential reading for anyone who wants to develop and apply reliable chemical kinetic models for natural petroleum formation and fossil fuel processing and is designed for course use in petroleum systems modelling. Problem sets, examples and case studies are included to aid in teaching and learning. It presents original work and contains an extensive reanalysis of data from the literature.
Book Synopsis Fundamental and Semi-global Kinetic Mechanisms of Hydrocarbon Combustion. Annual Report, October 1, 1977--September 30, 1978 by :
Download or read book Fundamental and Semi-global Kinetic Mechanisms of Hydrocarbon Combustion. Annual Report, October 1, 1977--September 30, 1978 written by and published by . This book was released on 1978 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Aimed at understanding practical combustion environments, present modeling efforts have been hampered by difficulties related to coupling combustion chemistry to the complex fluid mechanics present. In an attempt to circumvent such difficulties the present research program is aimed at the development of simplified chemical kinetic models (usually termed global models) to represent the combustion chemistry. Initially aimed at simple hydrocarbon fuels the program is progressing to studies of more complex aliphatics as well as important alternative fuels. The objective of this research is multifold: (a) to determine mechanistic oxidation routes of hydrocarbons derived from crudes and alternate sources, so that efficient and environmentally clean power plants based on internal and external combustion processes can be designed; (b) to develop and validate actual simplified (global) reaction rates for these hydrocarbons so that these power plants can be modelled; and (c) to develop an understanding of particulate (soot) formation to permit the rapid and successful introduction of the inexpensive, heavy, highly aromatic fuels. Studies of paraffin, olefin and alcohol hydrocarbons are reviewed. Appropriate global models are presented and compared with experimental data. The results clearly demonstrate that the turbulent flow reactor facility can be used to develop accurate global models for a variety of important fuels.
Book Synopsis A Study of Byproduct Formation from 1,1,1-trichloroethane Thermal Destruction by : Murray John Thomson
Download or read book A Study of Byproduct Formation from 1,1,1-trichloroethane Thermal Destruction written by Murray John Thomson and published by . This book was released on 1994 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Analytical Chemical Kinetic Study of the Effect of Carbon Dioxide and Water Vapor on Hydrogen-air Constant-pressure Combustion by : Wayne Douglas Erickson
Download or read book Analytical Chemical Kinetic Study of the Effect of Carbon Dioxide and Water Vapor on Hydrogen-air Constant-pressure Combustion written by Wayne Douglas Erickson and published by . This book was released on 1970 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Fundamental and Semi-global Kinetic Mechanisms for Hydrocarbon Combustion. Final Report, March 1977-October 1980 by :
Download or read book Fundamental and Semi-global Kinetic Mechanisms for Hydrocarbon Combustion. Final Report, March 1977-October 1980 written by and published by . This book was released on 1981 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past three and one half years, substantial research efforts of the Princeton Fuels Research Group have been directed towards the development of simplified mechanisms which would accurately describe the oxidation of hydrocarbons fuels. The objectives of this combustion research included the study of semi-empirical modeling (that is an overall description) of the chemical kinetic mechanisms of simple hydrocarbon fuels. Such fuels include the alkanes: ethane, propane, butane, hexane and octane as well as the critically important alkenes: ethene, propene and butene. As an extension to this work, the study of the detailed radical species characteristics of combustion systems was initiated as another major aspect of the program, with emphasis on the role of the OH and HO/sub 2/ radicals. Finally, the studies of important alternative fuel problems linked the program to longer range approaches to the energy supply question. Studies of alternative fuels composed the major elements of this area of the program. The efforts on methanol research were completed, and while the aromatics aspects of the DOE work have been a direct extension of efforts supported by the Air Force Office of Scientific Research, they represented a significant part of the overall research effort. The emphasis in the proposed program is to provide further fundamental understanding of the oxidation of hydrocarbon fuels which will be useful in guiding engineering approaches. Although the scope of program ranges from the fundamentals of chemical kinetics to that of alternative fuel combustion, the objective in mind is to provide insight and guidance to the understanding of practical combustion environments. The key to our approach has been our understanding of the fundamental combustion chemistry and its relation to the important practical combustion problems which exist in implementing energy efficient, alternate fuels technologies.
Book Synopsis Chemical Kinetic Modeling of the Oxidation of Unburned Hydrocarbons by : Todd Tamura
Download or read book Chemical Kinetic Modeling of the Oxidation of Unburned Hydrocarbons written by Todd Tamura and published by . This book was released on 1992 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :W.C., Jr. Gardiner Publisher :Springer Science & Business Media ISBN 13 :9780387988610 Total Pages :564 pages Book Rating :4.9/5 (886 download)
Book Synopsis Gas-Phase Combustion Chemistry by : W.C., Jr. Gardiner
Download or read book Gas-Phase Combustion Chemistry written by W.C., Jr. Gardiner and published by Springer Science & Business Media. This book was released on 1999-12-10 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Superseding Gardiner's "Combustion Chemistry", this is an updated, comprehensive coverage of those aspects of combustion chemistry relevant to gas-phase combustion of hydrocarbons. The book includes an extended discussion of air pollutant chemistry and aspects of combustion, and reviews elementary reactions of nitrogen, sulfur and chlorine compounds that are relevant to combustion. Methods of combustion modeling and rate coefficient estimation are presented, as well as access to databases for combustion thermochemistry and modeling.
