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 Low temperature Combustion and Autoignition written by M.J. Pilling and published by Elsevier. This book was released on 1997-11-27 with total page 823 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combustion has played a central role in the development of our civilization which it maintains today as its predominant source of energy. The aim of this book is to provide an understanding of both fundamental and applied aspects of low-temperature combustion chemistry and autoignition. The topic is rooted in classical observational science and has grown, through an increasing understanding of the linkage of the phenomenology to coupled chemical reactions, to quite profound advances in the chemical kinetics of both complex and elementary reactions. The driving force has been both the intrinsic interest of an old and intriguing phenomenon and the centrality of its applications to our economic prosperity. The volume provides a coherent view of the subject while, at the same time, each chapter is self-contained.
Download or read book A Study of Autoignition in a Premixed Charge Internal Combustion Engine Using Comprehensive Chemical Kinetics written by Philip Michael Dimpelfeld and published by . This book was released on 1985 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 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 A Quasi Dimensional SI Burn Rate Model for Carbon Neutral Fuels written by Sebastian Hann and published by Springer Nature. This book was released on 2021-02-09 with total page 163 pages. Available in PDF, EPUB and Kindle. Book excerpt: Sebastian Hann describes the development of a quasi-dimensional burn rate model that enables the prediction of a fuel variation, without the need for a recalibration of the model. The model is valid for spark-ignition combustion engines powered by conventional and carbon-neutral fuels. Its high predictive ability was achieved by modeling the fuel-dependent laminar flame speed based on reaction kinetics calculations. In addition, the author discards a fuel influence on flame wrinkling by performing an engine measurement data analysis. He investigates the fuel influence on engine knock and models it via ignition delay times obtained from reaction kinetics calculations.
Download or read book Modeling of End Gas Autoignition for Knock Prediction in Gasoline Engines written by Andreas Manz and published by Logos Verlag Berlin GmbH. This book was released on 2016-08-18 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: Downsizing of modern gasoline engines with direct injection is a key concept for achieving future CO22 emission targets. However, high power densities and optimum efficiency are limited by an uncontrolled autoignition of the unburned air-fuel mixture, the so-called spark knock phenomena. By a combination of three-dimensional Computational Fluid Dynamics (3D-CFD) and experiments incorporating optical diagnostics, this work presents an integral approach for predicting combustion and autoignition in Spark Ignition (SI) engines. The turbulent premixed combustion and flame front propagation in 3D-CFD is modeled with the G-equation combustion model, i.e. a laminar flamelet approach, in combination with the level set method. Autoignition in the unburned gas zone is modeled with the Shell model based on reduced chemical reactions using optimized reaction rate coefficients for different octane numbers (ON) as well as engine relevant pressures, temperatures and EGR rates. The basic functionality and sensitivities of improved sub-models, e.g. laminar flame speed, are proven in simplified test cases followed by adequate engine test cases. It is shown that the G-equation combustion model performs well even on unstructured grids with polyhedral cells and coarse grid resolution. The validation of the knock model with respect to temporal and spatial knock onset is done with fiber optical spark plug measurements and statistical evaluation of individual knocking cycles with a frequency based pressure analysis. The results show a good correlation with the Shell autoignition relevant species in the simulation. The combined model approach with G-equation and Shell autoignition in an active formulation enables a realistic representation of thin flame fronts and hence the thermodynamic conditions prior to knocking by taking into account the ignition chemistry in unburned gas, temperature fluctuations and self-acceleration effects due to pre-reactions. By the modeling approach and simulation methodology presented in this work the overall predictive capability for the virtual development of future knockproof SI engines is improved.
Download or read book A Complete Methodology for the Predictive Simulation of Novel Single and Multi Component Fuel Combustion written by Sebastian K. Crönert and published by Springer Nature. This book was released on 2023-10-31 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt: Sebastian K. Crönert presents a new, automated process that makes it possible to obtain all the fuel properties required for combustion simulation. If necessary, these are then transferred - also automatically - into specially created correlation equations through which they are then made available again at simulation runtime. This method makes it possible to represent even more complex correlations and cross-influences on calculation variables in a resource-optimised way (memory requirements and access time) while maintaining the same accuracy. The procedure is validated using test bench measurement data for the pure fuels anisole and cyclopentanone and their blends with regular petrol (RON95E10). Additional validations include more established synthetic fuels and hydrogen. It is shown that an extraordinarily high prediction quality can be achieved for the model class.
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.
Download or read book HCCI and CAI Engines for the Automotive Industry written by Hua Zhao and published by CRC Press. This book was released on 2007-09-10 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homogeneous charge compression ignition (HCCI)/controlled auto-ignition (CAI) has emerged as one of the most promising engine technologies with the potential to combine fuel efficiency and improved emissions performance, offering reduced nitrous oxides and particulate matter alongside efficiency comparable with modern diesel engines. Despite the considerable advantages, its operational range is rather limited and controlling the combustion (timing of ignition and rate of energy release) is still an area of on-going research. Commercial applications are, however, close to reality. HCCI a.
Download or read book Chemical Kinetics written by Vivek Patel and published by BoD – Books on Demand. This book was released on 2012-02-29 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Kinetics relates to the rates of chemical reactions and factors such as concentration and temperature, which affects the rates of chemical reactions. Such studies are important in providing essential evidence as to the mechanisms of chemical processes. The book is designed to help the reader, particularly students and researchers of physical science, understand the chemical kinetics mechanics and chemical reactions. The selection of topics addressed and the examples, tables and graphs used to illustrate them are governed, to a large extent, by the fact that this book is aimed primarily at physical science (mainly chemistry) technologists. Undoubtedly, this book contains "must read" materials for students, engineers, and researchers working in the chemistry and chemical kinetics area. This book provides valuable insight into the mechanisms and chemical reactions. It is written in concise, self-explanatory and informative manner by a world class scientists in the field.
Download or read book Chemical Kinetics Modelling Study on Fuel Autoignition in Internal Combustion Engines written by Zhen Liu and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Combustion written by J. Warnatz and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a rigorous treatment of the coupling of chemical reactions and fluid flow. Combustion-specific topics of chemistry and fluid mechanics are considered and tools described for the simulation of combustion processes. This edition is completely restructured. Mathematical Formulae and derivations as well as the space-consuming reaction mechanisms have been replaced from the text to appendix. A new chapter discusses the impact of combustion processes on the atmosphere, the chapter on auto-ignition is extended to combustion in Otto- and Diesel-engines, and the chapters on heterogeneous combustion and on soot formation are heavily revised.
Download or read book Chemical Kinetics in Combustion and Reactive Flows Modeling Tools and Applications written by V. I. Naoumov and published by Cambridge University Press. This book was released on 2019-08-22 with total page 449 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduces advanced mathematical tools for the modeling, simulation, and analysis of chemical non-equilibrium phenomena in combustion and flows, following a detailed explanation of the basics of thermodynamics and chemical kinetics of reactive mixtures. Researchers, practitioners, lecturers, and graduate students will find this work valuable.
Download or read book Low temperature Combustion and Autoignition written by and published by . This book was released on 1997 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Hcci and Cai Engines for the Automotive Industry written by H Zhao and published by Elsevier. This book was released on 2007-08-02 with total page 557 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homogeneous charge compression ignition (HCCI)/controlled auto-ignition (CAI) has emerged as one of the most promising engine technologies with the potential to combine fuel efficiency and improved emissions performance, offering reduced nitrous oxides and particulate matter alongside efficiency comparable with modern diesel engines. Despite the considerable advantages, its operational range is rather limited and controlling the combustion (timing of ignition and rate of energy release) is still an area of on-going research. Commercial applications are, however, close to reality.HCCI and CAI engines for the automotive industry presents the state-of-the-art in research and development on an international basis, as a one-stop reference work. The background to the development of HCCI / CAI engine technology is described. Basic principles, the technologies and their potential applications, strengths and weaknesses, as well as likely future trends and sources of further information are reviewed in the areas of gasoline HCCI / CAI engines; diesel HCCI engines; HCCI / CAI engines with alternative fuels; and advanced modelling and experimental techniques. The book provides an invaluable source of information for scientific researchers, R&D engineers and managers in the automotive engineering industry worldwide. Presents the state-of-the-art in research and development on an international basis An invaluable source of information for scientific researchers, R&D engineers and managers in the automotive engineering industry worldwide Looks at one of the most promising engine technologies around
Download or read book Development of Reduced Chemical Kinetics for Combustion Simulations with Transportation Fuels written by Zhaoyu Luo and published by . This book was released on 2013 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt:
