Multi-fuel surrogate chemical kinetic mechanisms for real world applications

Abstract

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems. This paper reviews the parallel evolution of kinetic reaction mechanisms and applications of those models to practical, real engines. Early, quite simple, kinetic models for small fuel molecules were extremely valuable in analyzing long-standing, poorly understood applied ignition and flame quenching problems, and later kinetic models have been applied to much more complex flame propagation, problems including autoignition in spark-ignition engines and issues related to octane numbers and knock in modern, high compression ratio and other engines. The recent emergence of very large, multi-fuel surrogate kinetic mechanisms that can address many different fuel types and real engine applications is discussed as a modern analytical tool that can be used for a wide variety of practical applications.

Isomer-sensitive characterization of low temperature oxidation reaction products by coupling a jet-stirred reactor to an electron/ion coincidence spectrometer: case of n-pentane

“…In situ diagnostics for real combustion gas-phase environments (e.g., motor engines, gas turbines) are challenging due to the extreme physical parameters (pressure and temperature) and the rich chemistry leading to a wide range of products (hundreds of species involved in thousands of reactions). [2] Thus, fundamental investigations of combustion reactions are carried out in dedicated laboratory environments (e.g., jet-stirred or tubular reactors, laminar premixed low-pressure flames, shock tubes, rapid compression machines) [3][4][5][6][7][8][9] under controlled conditions akin to practical systems. Then, reaction mechanisms are built from this fundamental knowledge obtained over a large range of conditions [10,11] and transferred to actual applied combustion processes.…”

A Multifaceted Kinetic Model for the Thermal Decomposition of Calcium Carbonate

“…dT exp (10) where DEV dα dT (%) is the relative error, dα dT exp,i is the experimental value, dα dT calc,i is the value calculated from the model, max dα dT exp is the maximum conversion of the experiment, and N is the number of data points.…”

“…Calcium carbonate is a crystal mineral with a large reserve and wide distribution in nature and has a wide range of applications in metallurgy, chemical industry, construction, and more [1][2][3][4][5][6]. The prediction and identification of the thermal decomposition mechanism are important for kinetic studies in order to expand the practical applications of calcium carbonate and its decomposition products [7][8][9][10][11]. The factors that influence the thermal decomposition of calcium carbonate, such as heat transfer, mass transfer, chemical reaction, etc.…”

A new era for combustion research

“…Reliable mechanisms for the combustion reactions -the release of the chemical energy stored in the fuel -should be able to predict the combustion behavior of realistic fuels under practical conditions with sufficient accuracy for design, optimization, and control. Models that represent the combustion reactions of multi-component, conventional hydrocarbon fuels are becoming increasingly available [28][29][30][31][32]. They may rely on surrogate mixtures [30,[32][33][34][35] with a few compounds representative of important fuel characteristics to keep the computational effort manageable.…”

“…The difference in reactivity of important fuel classes discussed above can be seen in Fig. 3 that displays the computed ignition delay time as a function of experimental values of the research octane number (RON) [32].…”