Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

Abstract

Core combustion kinetic mechanisms for small C 0 −C 4 fuel molecules are not only of the utmost importance in understanding their individual combustion properties but are also the foundation for the development of kinetic models of real fuels. This brief communication intends to develop efficient skeletal core combustion mechanisms for the oxidation of C 0 −C 3 /C 4 fuels using the recently developed NUIGMech1.1 as the detailed mechanism. A combination of different skeletal mechanism reduction methods is employed to produce two skeletal mechanisms for C 0 −C 3 and C 0 −C 4 fuels, separately. The skeletal mechanisms have been validated by comparing against a wide range of combustion targets, and the maximum error in ignition delay time predictions is less than 10% for all of the targeted fuels. The C 0 −C 3 skeletal mechanism is also employed as the core mechanism in the development of a five-component skeletal mechanism for real gasoline. The developed skeletal mechanisms should represent a valuable resource for mechanism development and kinetic modeling within the combustion community.

Single-Pulse Shock Tube Experimental and Kinetic Modeling Study on Pyrolysis of a Direct Coal Liquefaction-Derived Jet Fuel and Its Blends with the Traditional RP-3 Jet Fuel

“…The abstraction from decalin and the decomposition reaction of the C2H3cC6H11 radical show large positive effect on the formation of 1,3-butadiene. The sensitivity analysis results are in good accordance with that from ROP analysis, and the results indicate that future work on the development of accurate surrogate models of DCL-derived jet fuel and the optimization of combustion mechanism of 1,3-butadiene , are critical in the study of combustion properties of the DCL-derived jet fuel.…”

Experimental and Kinetic Modeling Study on High-Temperature Autoignition of Cyclohexene

“… 23 , 30 The NUIGMech1.1 skeletal base model has been validated systematically for C 0 –C 4 fuels and has been confirmed to be effective in the development of large fuel molecules. 22 , 31 Table 2 lists the major initial reactions in the cyclohexene submechanism together with the related reaction rate coefficients. Specifically, in the development of the submechanism of cyclohexene, besides these abstraction and decomposition reactions listed in Table 2 , the related submechanisms of CYHEXDN13 and CYHEXDN14 are taken from the NUIGMech 1.1 mechanism, 23 , 30 while some lumped reactions taken from the Serinyel mechanism 29 are also added to consider the low-temperature and high-pressure effect.…”

“…Most recently, Giarracca et al developed a detailed kinetic mechanism to describe the combustion chemistry of four cyclo-C 6 fuels including cyclohexane, cyclohexene, 1,3-cyclohexadiene, and 1,4-cyclohexadiene to simulate the measured IDTs of the four fuels at high temperature (above 1200 K) with mean pressures of 6 atm. In addition, this work also employs the NUIGMech1.1 skeletal base model to develop an updated detailed mechanism for cyclohexene oxidation kinetics at high-temperature conditions. The employed skeletal mechanism was derived from the detailed NUIGMech 1.1 mechanism, which was developed systematically and hierarchically by re-evaluating the kinetics and thermochemistry of C 0 –C 4 base chemistry based on recent ab initio studies and experimental diagnostics. , The NUIGMech1.1 skeletal base model has been validated systematically for C 0 –C 4 fuels and has been confirmed to be effective in the development of large fuel molecules. , Table lists the major initial reactions in the cyclohexene submechanism together with the related reaction rate coefficients.…”

“…In addition, this work also employs the NUIGMech1.1 skeletal base model to develop an updated detailed mechanism for cyclohexene oxidation kinetics at high-temperature conditions. The employed skeletal mechanism was derived from the detailed NUIGMech 1.1 mechanism, which was developed systematically and hierarchically by re-evaluating the kinetics and thermochemistry of C 0 –C 4 base chemistry based on recent ab initio studies and experimental diagnostics. , The NUIGMech1.1 skeletal base model has been validated systematically for C 0 –C 4 fuels and has been confirmed to be effective in the development of large fuel molecules. , Table lists the major initial reactions in the cyclohexene submechanism together with the related reaction rate coefficients. Specifically, in the development of the submechanism of cyclohexene, besides these abstraction and decomposition reactions listed in Table , the related submechanisms of CYHEXDN13 and CYHEXDN14 are taken from the NUIGMech 1.1 mechanism, , while some lumped reactions taken from the Serinyel mechanism are also added to consider the low-temperature and high-pressure effect.…”

“…The measured experimental results are simulated using three detailed chemical kinetic mechanisms. An updated detailed mechanism based on the NUIGMech1.1 core mechanism 22 has been developed, which shows better performance in the prediction of IDTs. Reaction path analysis and sensitivity analysis are then performed to provide insight into the kinetics controlling the ignition of cyclohexene.…”