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Modeling The Low To Intermediate Temperature Oxidation And Pyrolysis Of Hydrocarbons
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Book Synopsis Modeling the Low to Intermediate Temperature Oxidation and Pyrolysis of Hydrocarbons by : Chitralkumar V. Naik
Download or read book Modeling the Low to Intermediate Temperature Oxidation and Pyrolysis of Hydrocarbons written by Chitralkumar V. Naik and published by . This book was released on 2004 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Towards a Practical Modeling Approach for Low Temperature Oxidation of Fuels by : Rishav Choudhary
Download or read book Towards a Practical Modeling Approach for Low Temperature Oxidation of Fuels written by Rishav Choudhary and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The diversity of reactivities, intermediates, and pathways associated with the low-temperature oxidation of various component classes that constitute real fuels is perhaps the most challenging aspect of modeling combustion chemistry of these fuels. Unlike high-temperature oxidation (T > 1000 K), where the law of large numbers renders global combustion properties of real, multicomponent fuels weakly sensitive to compositional variability, reactions controlling low-temperature oxidation are very sensitive to fuel composition. Despite this fuel specificity, the formation of intermediates during low-temperature oxidation exhibits certain commonalities which can be observed in carefully designed shock tube experiments. Combining these observations with elemental balance, chemical kinetic considerations, and with the already mature Hybrid Chemistry (HyChem) approach for high-temperature oxidation of real fuels, I first propose an approach to develop simplified, physics-based chemical kinetic models for low-temperature oxidation of real fuels. In this approach, the low-temperature oxidation is described by lumped, fuel-specific reactions whose rate constants and stoichiometric parameters are determined using shock tube species time history measurements. These reactions augment the already developed high-temperature HyChem models which encompass fuel-specific reactions describing thermal and oxidative pyrolysis at high temperatures, and a detailed model describing kinetics of small hydrocarbons. Detailed arguments in support of the model formulation are presented. The model is then exercised to identify species to be targeted for measurements in shock tubes. Carbon monoxide (CO), and formaldehyde (CH2O) were identified as the most important species for determining the model parameters followed by OH, and HO2. Laser absorption spectroscopy based diagnostics for measuring some of these species were also developed in parallel with this work. The feasibility of the targeted speciation studies is first demonstrated during oxidation of five neat hydrocarbons, i.e., n-decane, n-octane, n-heptane, and its two branched isomers, 2-methyl hexane, and 3,3-dimethyl pentane. These studies not only demonstrated the feasibility of the diagnostics, but also highlighted the deficiency in the existing detailed models for low-temperature oxidation of heavy hydrocarbons. They also provided further evidence supporting some of the assumptions made while formulating the LT-HyChem approach. With the speciation strategy developed, and target experimental conditions verified, the application of the LT-HyChem approach to three classes of fuels is presented: a) A simple, three-component hydrocarbon mixture (TPRF-60), b) A jet fuel, c) Two high-performance gasoline fuels. Validation of the model against a range of ignition delay time (IDT) measurements conducted across a range of facilities worldwide is presented. The model predictions for all fuels show excellent agreement with the IDTs reported in the literature over a wide range of conditions. Moreover, the constraints imposed on the model parameters by the species time history measurements conducted in shock tubes result in a significant reduction in the uncertainty in the model's predictions. A detailed uncertainty analysis is presented and is supplemented with sensitivity analysis to identify the dominant contributing factors to the uncertainty in model predictions. The success of the LT-HyChem approach is encouraging as this approach can be extended to the sustainable fuels that will drive the engines of tomorrow. This will enable a rapid screening of candidates for the sustainable fuels of tomorrow.
Book Synopsis The Mechanisms of Pyrolysis, Oxidation, and Burning of Organic Materials by : Leo Aloysius Wall
Download or read book The Mechanisms of Pyrolysis, Oxidation, and Burning of Organic Materials written by Leo Aloysius Wall and published by . This book was released on 1972 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Low Temperature Oxidation of 2,7-Dimethyloctane in a Pressurized Flow Reactor by : Farinaz Farid
Download or read book The Low Temperature Oxidation of 2,7-Dimethyloctane in a Pressurized Flow Reactor written by Farinaz Farid and published by . This book was released on 2015 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: The complexity of real fuels has fostered the use of simple mixtures of hydrocarbons whose combustion behavior approximates that of real fuels in both experimental and computational studies to develop models of the combustion of the real fuel. These simple mixtures have been called surrogates. Lightly branched paraffins are an important class of constituents in gasoline, diesel and aviation turbine fuels and therefore are primary candidates for use as a component in a surrogate. Unfortunately, fundamental studies on combustion characteristics of high molecular weight mono- and di-methylated iso-paraffins are scarce. Therefore, this study was designed to investigate the low-temperature oxidation of 2,7-dimethyloctane (2,7-DMO) (C10H22), a lightly branched isomer of decane. Replicate 2,7-DMO oxidation experiments were conducted in a pressurized flow reactor (PFR) over the temperature range of 550 - 850 K, at a pressure of 8 atm and an equivalence ratio of 0.3 in 4.21% oxygen / nitrogen. The reactivity was mapped by continuous monitoring of CO, CO2, and O2 using a non-dispersive infrared (NDIR) carbon monoxide / carbon dioxide analyzer and an electrochemical oxygen sensor. For examining the underlying reaction chemistry, detailed speciation of samples was performed at selected temperatures using a gas chromatograph with a flame ionization detector coupled to a mass spectrometer. Comparable oxidation experiments for n-decane were carried out to examine the unique effects of branching on fuel reactivity and distribution of major stable intermediates. For both isomers, the onset of negative temperature coefficient (NTC) region was observed near 700 K, with the reactivity decreasing with increasing the temperature. The flow reactor study of n-decane oxidation confirmed that the isomerization reduces the amount of CO produced at peak reactivity. In addition to reaction inhibition, branching affected the distribution of C2-C4 olefin intermediates. While the oxidation of n-decane resulted primarily in the formation of ethene near the NTC start, propene and isobutene were the major olefins produced from 2,7-DMO. A comparative analysis of experimental data with respect to a detailed chemical kinetic model for 2,7-DMO was performed and discrepancies were noted. Based on these results, a collaborative effort with Dr. Charles Westbrook (Lawrence Livermore National Laboratory) was initiated to refine the model predictions in the low temperature and NTC regimes. The effort resulted in an updated version of the 2,7-DMO mechanism, improving some of the key features such as calculated CO2 profile and final yields of iso-butene over the studied range of temperature. Fuel pyrolysis in the intermediate temperature regime, 850 - 1000 K, also was investigated for the first time in the PFR facility. However, preliminary n-decane experiments measured only a small amount of fuel decomposition, indicating that higher temperature operation would be beneficial. The major species produced from n-decane decomposition, in descending order of molar fraction, were ethene, propene, and 1-butene. These results were compared with the predictions of two existing chemical kinetic models and the sources of variations between the experiments and the models as well as among the mechanisms were investigated. At 1000 K, the mechanisms predicted higher levels of fuel depletion and ethene production. Also, while the mechanisms were similar in their predicted pathways for fuel depletion and formation of ethene, inconsistencies were observed in relative contribution of these pathways to the final yields as well as the rate parameter determination for several sensitive reactions with respect to n-decane and ethene. Overall, the research aided in achieving a data set quantifying the oxidation characteristics of 2,7-DMO (and n-decane for comparison) as well as an elucidation of critical reaction pathways based on experimental results. Preliminary pyrolysis experiments were carried out using n-decane and the limitations on companion 2,7-DMO pyrolysis experiments were established. The data was compared with the predictions of several chemical kinetic mechanisms and, using tools such as rate of production analysis and sensitivity analysis, the sources of deviations from experimental data as well as possible areas of improvement were identified. The findings from 2,7-DMO study was directly used to refine an existing chemical kinetic model for 2,7-DMO, in line with the ultimate goal of feeding the much needed experimental database for validation and refinement of kinetic models of jet fuel surrogates.
Book Synopsis Pyrolysis of Organic Molecules by : Serban C. Moldoveanu
Download or read book Pyrolysis of Organic Molecules written by Serban C. Moldoveanu and published by Elsevier. This book was released on 2009-09-16 with total page 737 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pyrolysis of Organic Molecules with Applications to Health and Environmental Issues, the 28th volume in the Techniques and Instrumentation in Analytical Chemistry series, gives a systematic and comprehensive description of pyrolysis of non-polymeric organic molecules. Pyrolysis is involved in many practical applications as well as in many common human activities, but harmful compounds can be generated in the process. The study of pyrolysis and of the formation of undesirable compounds as a result of pyrolytic processes is of considerable interest to chemists, chemical engineers, and toxicologists. Pyrolysis results for compounds not previously studied or reported Updated information from a large body of results published on pyrolysis of individual compounds or classes of compounds Information on mechanisms and kinetics of numerous pyrolytic processes
Book Synopsis Synthesis Gas Combustion by : Tim Lieuwen
Download or read book Synthesis Gas Combustion written by Tim Lieuwen and published by CRC Press. This book was released on 2009-09-16 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: Coal, still used to generate more than half of the electric power in the U.S., will likely be part of any future global energy plan. But this finite resource is also responsible for 80 percent of the CO2 emissions from power production, and its continued use will require improved processing techniques that are less damaging to the environment and l
Book Synopsis Predictive Kinetic Modeling of Low-temperature Hydrocarbon Oxidation by : Amrit Jalan
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
Book Synopsis Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion by :
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
Book Synopsis Applied Combustion Diagnostics by : Katharina Kohse-Hoinghaus
Download or read book Applied Combustion Diagnostics written by Katharina Kohse-Hoinghaus and published by CRC Press. This book was released on 2002-04-26 with total page 734 pages. Available in PDF, EPUB and Kindle. Book excerpt: The editors have assembled a world-class group of contributors who address the questions the combustion diagnostic community faces. They are chemists who identify the species to be measured and the interfering substances that may be present; physicists, who push the limits of laser spectroscopy and laser devices and who conceive suitable measuremen
Book Synopsis Dissertation Abstracts International by :
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2005 with total page 794 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Novel Technique for Coal Pyrolysis and Hydrogenation Product Analysis. Final Technical Report by :
Download or read book Novel Technique for Coal Pyrolysis and Hydrogenation Product Analysis. Final Technical Report written by and published by . This book was released on 1993 with total page 61 pages. Available in PDF, EPUB and Kindle. Book excerpt: A microjet reactor coupled to a VUV photoionization time-of-flight mass spectrometer has been used to obtain species measurements during high temperature pyrolysis and oxidation of a wide range of hydrocarbon compounds ranging from allene and acetylene to cyclohexane, benzene and toluene. Initial work focused on calibration of the technique, optimization of ion collection and detection and characterization of limitations. Using the optimized technique with 118 nm photoionization, intermediate species profiles were obtained for analysis of the hydrocarbon pyrolysis and oxidation mechanisms. The ''soft'' ionization, yielding predominantly molecular ions, allowed the study of reaction pathways in these high temperature systems where both sampling and detection challenges are severe. Work has focused on the pyrolysis and oxidative pyrolysis of aliphatic and aromatic hydrocarbon mixtures representative of coal pyrolysis and hydropyrolysis products. The detailed mass spectra obtained during pyrolysis and oxidation of hydrocarbon mixtures is especially important because of the complex nature of the product mixture even at short residence times and low primary reactant conversions. The combustion community has advanced detailed modeling of pyrolysis and oxidation to the C4 hydrocarbon level but in general above that size uncertainties in rate constant and thermodynamic data do not allow us to a priori predict products from mixed hydrocarbon pyrolyses using a detailed chemistry model. For pyrolysis of mixtures of coal-derived liquid fractions with a large range of compound structures and molecular weights in the hundreds of amu the modeling challenge is severe. Lumped models are possible from stable product data.
Book Synopsis Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion by :
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
Book Synopsis Novel Technique for Coal Pyrolysis and Hydrogenation Product Analysis by :
Download or read book Novel Technique for Coal Pyrolysis and Hydrogenation Product Analysis written by and published by . This book was released on 1993 with total page 61 pages. Available in PDF, EPUB and Kindle. Book excerpt: A microjet reactor coupled to a VUV photoionization time-of-flight mass spectrometer has been used to obtain species measurements during high temperature pyrolysis and oxidation of a wide range of hydrocarbon compounds ranging from allene and acetylene to cyclohexane, benzene and toluene. Initial work focused on calibration of the technique, optimization of ion collection and detection and characterization of limitations. Using the optimized technique with 118 nm photoionization, intermediate species profiles were obtained for analysis of the hydrocarbon pyrolysis and oxidation mechanisms. The soft'' ionization, yielding predominantly molecular ions, allowed the study of reaction pathways in these high temperature systems where both sampling and detection challenges are severe. Work has focused on the pyrolysis and oxidative pyrolysis of aliphatic and aromatic hydrocarbon mixtures representative of coal pyrolysis and hydropyrolysis products. The detailed mass spectra obtained during pyrolysis and oxidation of hydrocarbon mixtures is especially important because of the complex nature of the product mixture even at short residence times and low primary reactant conversions. The combustion community has advanced detailed modeling of pyrolysis and oxidation to the C4 hydrocarbon level but in general above that size uncertainties in rate constant and thermodynamic data do not allow us to a priori predict products from mixed hydrocarbon pyrolyses using a detailed chemistry model. For pyrolysis of mixtures of coal-derived liquid fractions with a large range of compound structures and molecular weights in the hundreds of amu the modeling challenge is severe. Lumped models are possible from stable product data.
Book Synopsis A Study of the Low and Intermediate Temperature Oxidation Chemistry of a Primary Reference Fuel Blend and Two Gasolines at High Pressure by : Stephen Kowalski
Download or read book A Study of the Low and Intermediate Temperature Oxidation Chemistry of a Primary Reference Fuel Blend and Two Gasolines at High Pressure written by Stephen Kowalski and published by . This book was released on 1993 with total page 352 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.
Author :Abdolhossein Hemmati-Sarapardeh Publisher :Gulf Professional Publishing ISBN 13 :0128219343 Total Pages :462 pages Book Rating :4.1/5 (282 download)
Book Synopsis Thermal Methods by : Abdolhossein Hemmati-Sarapardeh
Download or read book Thermal Methods written by Abdolhossein Hemmati-Sarapardeh and published by Gulf Professional Publishing. This book was released on 2023-04-18 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thermal Methods, Volume Two, the latest release in the Enhanced Oil Recovery series, helps engineers focus on the latest developments in this fast-growing area. In the book, different techniques are described in addition to the latest technologies in data mining and hybrid processes. Supported field case studies are included to illustrate a bridge between research and practical applications, making it useful for both academics and practicing engineers. Structured to start with thermal concepts and steam flooding, the book's editors then advance to more complex content, guiding engineers into areas such as hybrid thermal methods and edgier technologies that bridge solar and nuclear energy. Supported by a full spectrum of contributors, this book gives petroleum engineers and researchers the latest research developments and field applications to drive innovation for the future of energy. Presents the latest understanding surrounding the updated research and practical applications specific to thermal enhanced oil recovery methods Provides an analysis of editors’ research on available technology, including hybrid thermal-solvent processes and dual pipe configurations Teaches about additional methods, such as data mining applications, and economic and environmental considerations
Book Synopsis Combustion Chemistry by : W. C. Jr. Gardiner
Download or read book Combustion Chemistry written by W. C. Jr. Gardiner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Detailed study of the rates and mechanisms of combustion reactions has not been in the mainstream of combustion research until the recent recognition that further progress in optimizing burner performance and reducing pollutant emission can only be done with fundamental understanding of combustion chemistry. This has become apparent at a time when our understanding of the chemistry, at least of small-molecule combustion, and our ability to model combustion processes on large computers have developed to the point that real confidence can be placed in the results. This book is an introduction for outsiders or beginners as well as a reference work for people already active in the field. Because the spectrum of combustion scientists ranges from chemists with little computing experience to engineers who have had only one college chemistry course, everything needed to bring all kinds of beginners up to the level of current practice in detailed combustion modeling is included. It was a temptation to include critical discussions of modeling results and computer programs that would enable outsiders to start quickly into problem solving. We elected not to do either, because we feel that the former are better put into the primary research literature and that people who are going to do combustion modeling should either write their own programs or collaborate with experts. The only exception to this is in the thermochemical area, where programs have been included to do routine fitting operations. For reference purposes there are tables of thermochemical, transport-property, and rate coefficient data.
