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.

Written by an author with over 38 years of experience in the chemical and petrochemical process industry, this handbook will present an analysis of the process steps used to produce industrial hydrocarbons from various raw materials. It is the first book to offer a thorough analysis of external factors effecting production such as: cost, availability and environmental legislation. An A-Z list of raw materials and their properties are presented along with a commentary regarding their cost and availability. Specific processing operations described in the book include: distillation, thermal cracking and coking, catalytic methods, hydroprocesses, thermal and catalytic reforming, isomerization, alkylation processes, polymerization processes, solvent processes, water removal, fractionation and acid gas removal. Flow diagrams and descriptions of more than 250 leading-edge process technologies An analysis of chemical reactions and process steps that are required to produce chemicals from various raw materials Properties, availability and environmental impact of various raw materials used in hydrocarbon processing

The Chemistry of Hydrocarbon Fuels is concerned with the chemical aspects of hydrofuels such as coal, petroleum, and natural gas. Topics covered include diagenesis and catagenesis, processing of natural gas and petroleum fractions, coal combustion, and chemicals that can be obtained from fuels. This book is comprised of 14 chapters and begins with a comprehensive treatment of the formation of fuels from accumulated organic matter, along with the organic geochemistry of coal, oil, and gas. The following chapters focus on the composition of hydrocarbon fuels and some of their important physical properties. Production and use of synthesis gas, alternate fuels from coal, and oxygenated fuels are considered. The remaining chapters deal with some of the chemistry of separation, refining, and use of hydrocarbon fuels. This monograph is written primarily for practicing scientists and engineers, fuel scientists, petroleum chemists, and those who are new to the field of fuel science and seek an introduction to fuel chemistry.

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.

This book was written to bring together under one cover a detailed look at the chemistry (and some physics) of combustion of hydrocarbon fuels that will satisfy experts in the field, and at the same time allow the less well prepared student to understand the basic principles involved.

Due to the hierarchical nature of high-temperature hydrocarbon oxidation, modeling the combustion chemistry of higher hydrocarbon fuels typically requires a fuel-specific reaction model that describes the fragmentation of the fuel to small species, and a foundational fuel chemistry model that describes the oxidation of these species. Shared by the combustion of large hydrocarbons, the foundational fuel chemistry is also the rate-limiting step and therefore a crucial part for constructing reliable combustion models for any higher hydrocarbons. The dissertation studies the aforementioned problems from both ends. A detailed reaction kinetic model of the foundational fuel combustion is comprised of elementary chemical reactions and their associated rate coefficients. Each of the rate coefficients comes with some uncertainty. The inherent uncertainties of the rate parameters propagate into model predictions and need to be properly quantified. Without characterizing the uncertainty, a reaction model merely represents a feasible combination of rate parameters within a high-dimensional uncertainty space. The Foundational Fuel Chemistry Model (FFCM) is an effort directed at developing a reliable combustion model for the foundational fuels with rate parameters optimized and uncertainty minimized. The first version, FFCM-1, optimized for H2, H2/CO, CH2O and CH4 combustion was constrained with carefully evaluated fundamental combustion data that includes laminar flame speeds, shock tube ignition delay times, shock tube species profiles, and flow reactor species profiles. It has been shown that the model reconciles all the experimental targets chosen and has significantly reduced prediction uncertainties. The remaining kinetic uncertainties in FFCM-1 were further analyzed with extinction and ignition residence time predictions in perfectly-stirred reactor conditions. The reactions that were responsible for the remaining prediction uncertainties were studied with an impact factor analysis over a wide range of temperature, pressure and equivalence ratio. The optimization and uncertainty quantification procedure was then extended to also include temperature dependency by considering the joint optimization of pre-exponential factors and activation energies. An effective temperature was defined for every target and utilized in the response surface derivation. The resulting temperature-dependent uncertainties of key reactions in H2/CO flames in a test problem were discussed. JP10 was studied as a single-component large-fuel example, using the Hybrid Chemistry (HyChem) approach. The HyChem approach assumes a decoupled fuel pyrolysis and oxidation of pyrolysis products. The pyrolysis model is described with highly-lumped steps and optimized against experimental data from shock tube and flow reactor species profiles and shock tube ignition delay. Special attention was paid to the unique molecular structure of the fuel in the lumped pyrolysis reactions, and the overall performance of the model is shown to be satisfactory.