Kinetic Modeling of Toluene Oxidation for Surrogate Fuel Applications


Book Description

New environmental issues, like the effect of combustion-generated greenhouse gases, provide motivation to better characterize oxidation of hydrocarbons. Transportation, in particular, significantly contributes to energy consumption and CO2 emissions. Kinetic studies about the combustion of fuels under conditions typical of internal combustion engines provides important support to improve mechanism formulation and to eventually provide better computational tools that can be used to increase the engine performance. It is foreseeable that at least in the next 30 years the main transportation fuels will be either gasoline or diesel. Unfortunately, these fuels are very complex mixtures of many components. Moreover, their specifications and performance requirements significantly change the composition of these fuels: gasoline and diesel mixtures are different if coming from different refineries or they are different from winter to summer. At the same time a fuel with a well defined and reproducible composition is needed for both experimental and modeling work. In response to these issues, surrogate fuels are proposed. Surrogate fuels are defined as mixtures of a small number of hydrocarbons whose relative concentrations is adjusted in order to approximate the chemical and physical properties of a real fuel. Surrogate fuels are then very useful both for the design of reproducible experimental tests and also for the development of reliable kinetic models. The primary reference fuels (PRF) are a typical and old example of surrogate fuel: n-heptane and iso-octane mixtures are used to reproduce antiknock propensity of complex mixtures contained in a gasoline. PRFs are not able to surrogate gasoline in operating conditions different from standard ones and new surrogates have been recently proposed. Toluene is included in all of them as a species able to represent the behavior of aromatic compounds. On the other side, the toluene oxidation chemistry is not so well established and uncertainties still remain in the mechanism. This is especially true in the low temperature regime (




Low-temperature Combustion and Autoignition


Book Description

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.




Motor Gasolines


Book Description




Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion


Book Description

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




Cleaner Combustion


Book Description

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.




Characteristics and Control of Low Temperature Combustion Engines


Book Description

This book deals with novel advanced engine combustion technologies having potential of high fuel conversion efficiency along with ultralow NOx and particulate matter (PM) emissions. It offers insight into advanced combustion modes for efficient utilization of gasoline like fuels. Fundamentals of various advanced low temperature combustion (LTC) systems such as HCCI, PCCI, PPC and RCCI engines and their fuel quality requirements are also discussed. Detailed performance, combustion and emissions characteristics of futuristic engine technologies such as PPC and RCCI employing conventional as well as alternative fuels are analyzed and discussed. Special emphasis is placed on soot particle number emission characterization, high load limiting constraints, and fuel effects on combustion characteristics in LTC engines. For closed loop combustion control of LTC engines, sensors, actuators and control strategies are also discussed. The book should prove useful to a broad audience, including graduate students, researchers, and professionals Offers novel technologies for improved and efficient utilization of gasoline like fuels; Deals with most advanced and futuristic engine combustion modes such as PPC and RCCI; Comprehensible presentation of the performance, combustion and emissions characteristics of low temperature combustion (LTC) engines; Deals with closed loop combustion control of advanced LTC engines; State-of-the-art technology book that concisely summarizes the recent advancements in LTC technology. .




Advanced Oxidation Processes for Water Treatment


Book Description

Advanced Oxidation Processes (AOPs) rely on the efficient generation of reactive radical species and are increasingly attractive options for water remediation from a wide variety of organic micropollutants of human health and/or environmental concern. Advanced Oxidation Processes for Water Treatment covers the key advanced oxidation processes developed for chemical contaminant destruction in polluted water sources, some of which have been implemented successfully at water treatment plants around the world. The book is structured in two sections; the first part is dedicated to the most relevant AOPs, whereas the topics covered in the second section include the photochemistry of chemical contaminants in the aquatic environment, advanced water treatment for water reuse, implementation of advanced treatment processes for drinking water production at a state-of-the art water treatment plant in Europe, advanced treatment of municipal and industrial wastewater, and green technologies for water remediation. The advanced oxidation processes discussed in the book cover the following aspects: - Process principles including the most recent scientific findings and interpretation. - Classes of compounds suitable to AOP treatment and examples of reaction mechanisms. - Chemical and photochemical degradation kinetics and modelling. - Water quality impact on process performance and practical considerations on process parameter selection criteria. - Process limitations and byproduct formation and strategies to mitigate any potential adverse effects on the treated water quality. - AOP equipment design and economics considerations. - Research studies and outcomes. - Case studies relevant to process implementation to water treatment. - Commercial applications. - Future research needs. Advanced Oxidation Processes for Water Treatment presents the most recent scientific and technological achievements in process understanding and implementation, and addresses to anyone interested in water remediation, including water industry professionals, consulting engineers, regulators, academics, students. Editor: Mihaela I. Stefan - Trojan Technologies - Canada







Gasoline Compression Ignition Technology


Book Description

This book focuses on gasoline compression ignition (GCI) which offers the prospect of engines with high efficiency and low exhaust emissions at a lower cost. A GCI engine is a compression ignition (CI) engine which is run on gasoline-like fuels (even on low-octane gasoline), making it significantly easier to control particulates and NOx but with high efficiency. The state of the art development to make GCI combustion feasible on practical vehicles is highlighted, e.g., on overcoming problems on cold start, high-pressure rise rates at high loads, transients, and HC and CO emissions. This book will be a useful guide to those in academia and industry.




Molecular Structure Description


Book Description

The electrotopological state is a new approach to defining key structural features of a molecule in drug design. Combining both electronic and topological attributes, the E-State index facilitates the development of a structure - activity model, the definition of a pharmacophore, and the search through a database for similar or dissimilar compounds. The background for the method, the concept of the intrinsic state, and the E-State index as a function of the atom or group within the field of all atoms in a molecule are all described in this primer for a new structure paradigm. Software on the bundled CD-ROM allows the reader to compute and display the E-State indices for molecules, while examples in the book illustrate strategies that can be used in drug research.