Download or read book Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation written by and published by . This book was released on 2006 with total page 60 pages. Available in PDF, EPUB and Kindle. Book excerpt: A detailed chemical kinetic mechanism has been developed and used to study the oxidation of cyclohexane at both low and high temperatures. Reaction rate constant rules are developed for the low temperature combustion of cyclohexane. These rules can be used for in chemical kinetic mechanisms for other cycloalkanes. Since cyclohexane produces only one type of cyclohexyl radical, much of the low temperature chemistry of cyclohexane is described in terms of one potential energy diagram showing the reaction of cyclohexyl radical + O2 through five, six and seven membered ring transition states. The direct elimination of cyclohexene and HO2 from RO2 is included in the treatment using a modified rate constant of Cavallotti et al. Published and unpublished data from the Lille rapid compression machine, as well as jet-stirred reactor data are used to validate the mechanism. The effect of heat loss is included in the simulations, an improvement on previous studies on cyclohexane. Calculations indicated that the production of 1,2-epoxycyclohexane observed in the experiments can not be simulated based on the current understanding of low temperature chemistry. Possible 'alternative' H-atom isomerizations leading to different products from the parent O2QOOH radical were included in the low temperature chemical kinetic mechanism and were found to play a significant role.

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 2018-01-23 with total page 225 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.

Download or read book The Oxidation of Cyclohexane written by I. V. Berezin and published by Elsevier. This book was released on 2018-04-12 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Oxidation of Cyclohexane focuses on the processes, methodologies, reactions, and approaches involved in the oxidation of cyclohexane. The publication first offers information on the theory of slow chain oxidations and the products of liquid-phase cyclohexane oxidation. Discussions focus on the applicability of the stationary state method to liquid-phase oxidation reactions; mechanism of liquid hydrocarbon chain oxidation; kinetic equations for product accumulation in degenerate branching chain reactions; and changes of the volume of the liquid phase due to oxidation product formation. The text then ponders on experimental apparatus for the study of the liquid-phase oxidation of cyclohexane, including prevention of cyclohexane losses in the waste gases, explosion danger and problems of safety, and characteristics of gas sampling in cyclohexane oxidation apparatus. The manuscript takes a look at the kinetics of uncatalyzed cyclohexane oxidation and kinetics of cyclohexane oxidation in continuous flow systems. Topics include effect of temperature on the relative yield of cyclohexane oxidation products; kinetics of cyclohexane oxidation in a glass reactor; rate of oxygen absorption and accumulation of reaction products; ideal displacement reactor; and determination of diffusion factor. The publication is a dependable reference for readers interested in the oxidation of cyclohexane.

Download or read book Kinetic Modelling of Cyclohexane Oxidation with the PAH Precursor Formation written by Mehdi Abbasi and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Detailed Chemical Kinetic Modeling of the Supercritical Water Oxidation of Simple Hydrocrabons written by Eric Edson Brock and published by . This book was released on 1997 with total page 598 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion written by and published by Elsevier. This book was released on 2019-06-06 with total page 1034 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows

Download or read book Detailed Chemical Kinetic Modeling of Surrogate Fuels for Gasoline and Application to an HCCI Engine written by and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Gasoline consists of many different classes of hydrocarbons, such as paraffins, olefins, aromatics, and cycloalkanes. In this study, a surrogate gasoline reaction mechanism is developed, and it has one representative fuel constituent from each of these classes. These selected constituents are iso-octane, n-heptane, 1-pentene, toluene, and methyl-cyclohexane. The mechanism was developed in a step-wise fashion, adding submechanisms to treat each fuel component. Reactions important for low temperature oxidation (

Download or read book Cleaner Combustion written by Frédérique Battin-Leclerc and published by Springer Science & Business Media. This book was released on 2013-09-06 with total page 657 pages. Available in PDF, EPUB and Kindle. Book excerpt: This overview compiles the on-going research in Europe to enlarge and deepen the understanding of the reaction mechanisms and pathways associated with the combustion of an increased range of fuels. Focus is given to the formation of a large number of hazardous minor pollutants and the inability of current combustion models to predict the formation of minor products such as alkenes, dienes, aromatics, aldehydes and soot nano-particles which have a deleterious impact on both the environment and on human health. Cleaner Combustion describes, at a fundamental level, the reactive chemistry of minor pollutants within extensively validated detailed mechanisms for traditional fuels, but also innovative surrogates, describing the complex chemistry of new environmentally important bio-fuels. Divided into five sections, a broad yet detailed coverage of related research is provided. Beginning with the development of detailed kinetic mechanisms, chapters go on to explore techniques to obtain reliable experimental data, soot and polycyclic aromatic hydrocarbons, mechanism reduction and uncertainty analysis, and elementary reactions. This comprehensive coverage of current research provides a solid foundation for researchers, managers, policy makers and industry operators working in or developing this innovative and globally relevant field.

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:

Download or read book Predictive Kinetic Modeling of Low temperature Hydrocarbon Oxidation written by Amrit Jalan and published by . This book was released on 2014 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: Low temperature oxidation in the gas and condensed phases has been the subject of experimental investigations for many decades owing to applications in many areas of practical significance like thermal stability, combustion, atmospheric chemistry and industrial syntheses. Owing to several practical limitations it has proven difficult to understand these processes at a mechanistic level from experiments alone. Developments in scientific computing have opened up computational chemistry and cheminformatics based tools as an attractive option for exploring and elucidating the kinetics of these complex processes through detailed kinetic modeling and requires efforts in three key areas: single reaction kinetics, reaction networks and coupling kinetics with mass/momentum/energy balance models. This thesis presents several contributions employing high-level electronic structure calculations, reaction rate theory, automated kinetic modeling and empirical correlations to further our mechanistic understanding of low-temperature oxidation in the gas and liquid phase. First, an extensible framework for automatic estimation of species thermochemistry in the solution phase is presented and validated. This framework uses the Linear Solvation Energy Relationship (LSER) formalism of Abraham/Mintz and co-workers for high-throughput estimation of [delta]G°solv(T) in over 30 solvents using solute descriptors estimated from group additivity. The performance of scaled particle theory (SPT) expressions for enthalpic-entropic decomposition of [delta]G°solv(T) is also discussed along with the associated computational issues. Second, the importance of solvent effects on free-radical kinetics is explored using tetralin oxidation as a case study. The solvent dependence for the main propagation and termination reactions are determined using the Polarizable Continuum (PCM) family of solvation models. Incorporating these kinetic solvent effects in detailed kinetic models suggest oxidation rates increase with solvent polarity, consistent with experiment. Following this, electronic structure methods and reaction rate theory are used elucidate mechanistic details of new pathways in liquid-phase and atmospheric oxidation. The first of these studies focuses on pathways that establish [gamma]-ketohydroperoxides (KHP), well-known products in low-temperature alkane oxidation, as precursors to acids through a two-step process. Ab initio calculations are used to identify pathways leading from KHP to a cyclic peroxide isomer which decomposes through novel concerted reactions into carbonyl and carboxylic acid products. High-level gas phase rate coefficients are obtained using DFT/WFT methods coupled with VTST/SCT calculations and multi-structural partition functions (QMs-T). Solvent effects are included using continuum dielectric solvation models and the predicted rate coefficients found to be in excellent agreement with experiment lending theoretical support to the 30-year old Korcek hypothesis. Next, insights from the Korcek reaction are extended to atmospheric chemistry where similar cyclic peroxides are formed by reactions of the Criegee Intermediate (*CH2OO*) with double bonds. More specifically, the role of chemical activation in reactions between *CH2OO* and C=O/C=C species is explored using master equation calculations to obtain phenomenological rate coefficients k(T,P). In the case of reactions with C=O, the yield of collisionally stabilized SOZ at atmospheric pressure was found to increase in the order HCHO

Download or read book Reaction Kinetics and the Development and Operation of Catalytic Processes written by G.F. Froment and published by Elsevier. This book was released on 2001-04-03 with total page 663 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Kinetics and the Development and Operation of Catalytic Processes is a trendsetter. The Keynote Lectures have been authored by top scientists and cover a broad range of topics like fundamental aspects of surface chemistry, in particular dynamics and spillover, the modeling of reaction mechanisms, with special focus on the importance of transient experimentation and the application of kinetics in reactor design. Fundamental and applied kinetic studies are well represented. More than half of these deal with transient kinetics, a new trend made possible by recent sophisticated experimental equipment and the awareness that transient experimentation provides more information and insight into the microphenomena occurring on the catalyst surface than steady state techniques. The trend is not limited to purely kinetic studies since the great majority of the papers dealing with reactors also focus on transients and even deliberate transient operation. It is to be expected that this trend will continue and amplify as the community becomes more aware of the predictive potential of fundamental kinetics when combined with detailed realistic modeling of the reactor operation.

Download or read book Aromatic radical Oxidation Kinetics written by and published by . This book was released on 1992 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research progress in three areas is described. Progress achieved in the extensive experimental investigation of the oxidation and pyrolysis of cyclopentadiene is summarized first. The mechanistic implications of the experimental work are also discussed. An overview is given of the successful research effort devoted to modelling flow reactor toluene and benzene oxidation data. As mentioned above, one of the ultimate goals of this research is to develop a comprehensive, detailed chemical kinetic model of aromatics oxidation. The success already achieved in this effort augurs well for reaching the broader goal. The toluene/benzene model, however, does have a number of shortcomings which suggest the need for further experiments. A description is given of attempts to predict the laminar flame speeds of toluene and benzene. The difficulties encountered and the solutions found highlight the need of an examination of certain chemical steps that impact most the energy release of a burning aromatic fuel.

Download or read book Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion written by and published by Elsevier. This book was released on 2019-06-21 with total page 1034 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. Details thermochemical properties and "ab initio" calculations of elementary reaction rates Details kinetic mechanisms of pyrolysis and combustion processes Explains experimental data for improving reaction models and for kinetic mechanisms assessment Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures Describes pollutant formation in combustion systems Solves and validates the kinetic mechanisms using numerical and statistical methods Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces Outlines large eddy simulation of turbulent reacting flows

Download or read book Aromatic radical Oxidation Kinetics Annual Report written by and published by . This book was released on 1992 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research progress in three areas is described. Progress achieved in the extensive experimental investigation of the oxidation and pyrolysis of cyclopentadiene is summarized first. The mechanistic implications of the experimental work are also discussed. An overview is given of the successful research effort devoted to modelling flow reactor toluene and benzene oxidation data. As mentioned above, one of the ultimate goals of this research is to develop a comprehensive, detailed chemical kinetic model of aromatics oxidation. The success already achieved in this effort augurs well for reaching the broader goal. The toluene/benzene model, however, does have a number of shortcomings which suggest the need for further experiments. A description is given of attempts to predict the laminar flame speeds of toluene and benzene. The difficulties encountered and the solutions found highlight the need of an examination of certain chemical steps that impact most the energy release of a burning aromatic fuel.

Download or read book 29th International Symposium on Shock Waves 1 written by Riccardo Bonazza and published by Springer. This book was released on 2015-07-09 with total page 832 pages. Available in PDF, EPUB and Kindle. Book excerpt: This proceedings present the results of the 29th International Symposium on Shock Waves (ISSW29) which was held in Madison, Wisconsin, U.S.A., from July 14 to July 19, 2013. It was organized by the Wisconsin Shock Tube Laboratory, which is part of the College of Engineering of the University of Wisconsin-Madison. The ISSW29 focused on the following areas: Blast Waves, Chemically Reactive Flows, Detonation and Combustion, Facilities, Flow Visualization, Hypersonic Flow, Ignition, Impact and Compaction, Industrial Applications, Magnetohydrodynamics, Medical and Biological Applications, Nozzle Flow, Numerical Methods, Plasmas, Propulsion, Richtmyer-Meshkov Instability, Shock-Boundary Layer Interaction, Shock Propagation and Reflection, Shock Vortex Interaction, Shock Waves in Condensed Matter, Shock Waves in Multiphase Flow, as well as Shock Waves in Rarefield Flow. The two Volumes contain the papers presented at the symposium and serve as a reference for the participants of the ISSW 29 and individuals interested in these fields.

Download or read book Homogeneous Kinetics of Cyclohexane Oxidation written by Yu Wen and published by . This book was released on 1992 with total page 380 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.