Post-processing of detailed chemical kinetic mechanisms onto CFD simulations

2004 ◽  
Vol 28 (11) ◽  
pp. 2351-2361 ◽  
Author(s):  
M.S. Skjøth-Rasmussen ◽  
O. Holm-Christensen ◽  
M. Østberg ◽  
T.S. Christensen ◽  
T. Johannessen ◽  
...  
Author(s):  
M. A. Mawid ◽  
T. W. Park ◽  
B. Sekar ◽  
C. A. Arana

Progress on development and validation of detailed chemical kinetic mechanisms for the U.S. Air Force JP-8 and JP-7 fuels [1] is reported in this article. Two JP-8 surrogate fuel blends were considered. The first JP-8 surrogate blend contained 12 pure hydrocarbon components, which were 15% n-C10H22, 20% n-C12H26, 15% n-C14H30, 10% n-C16H34, 5% i-C8H18, 5% C7H14, 5% C8H16, 5% C8H10, 5% C10H14, 5% C9H12, 5% C10H12 and 5% C11H10 by weight. The second JP-8 surrogate blend contained 4 components, which were 45% n-C12H26, 20% n-C10H22, 25% C10H14, and 10% C7H14 by weight. A five-component surrogate blend for JP-7 was also considered. The JP-7 surrogate blend components were 30% n-C10H22, 30% n-C12H26, 30% C10H20, 5% i-C8H18, and 5% C7H8 by weight. The current status of the JP-8 and JP-7 mechanisms is that they consist of 221 species and 1483 reactions and 205 species and 1438 reactions respectively. Both JP-8 and JP-7 mechanisms were evaluated using a lean fuel-air mixture, over a temperature range of 900–1050 K and for atmospheric pressure conditions by predicting autoignition delay times and comparing them to the available experimental data for Jet-A fuel. The comparisons demonstrated the ability of the 12-component JP-8 surrogate fuel blend to predict the autoignition delay times over a wider range of temperatures than the 4-component JP-8 surrogate fuel blend. The 5-component JP-7 surrogate blend predicted autoignition delay times lower than those of JP-8 blends and Jet-A fuel. The JP-8 and JP-7 mechanisms predictions, however, showed less agreement with the measurements towards the lower end of the temperature range (i.e., less than 900 K). Therefore, low temperature oxidation reactions and the sensitivities of the autoignition delays to reaction rate constants are still needed.


Author(s):  
David Martinez-Morett ◽  
Luigi Tozzi ◽  
Anthony J. Marchese

Recent developments in numerical techniques and computational processing power now permit time-dependent, multi-dimensional computational fluid dynamic (CFD) calculations with reduced chemical kinetic mechanisms (approx. 20 species and 100 reactions). Such computations have the potential to be highly effective tools for designing lean-burn, high BMEP natural gas engines that achieve high fuel efficiency and low emissions. Specifically, these CFD simulations can provide the analytical tools required to design highly optimized natural gas engine components such as pistons, intake ports, precombustion chambers, fuel systems and ignition systems. To accurately model the transient, multi-dimensional chemically reacting flows present in these systems, chemical kinetic mechanisms are needed that accurately reproduce measured combustion data at high pressures and lean conditions, but are of sufficient size to enable reasonable computational times. Presently these CFD models cannot be used as accurate design tools for application in high BMEP lean-burn gas engines because existing detailed and reduced mechanisms fail to accurately reproduce experimental flame speed and ignition delay data for natural gas at high pressure (40 atm and higher) and lean (0.6 equivalence ratio (ϕ) and lower) conditions. Existing methane oxidation mechanisms have typically been validated with experimental conditions at atmospheric and intermediate pressures (1 to 20 atm) and relatively rich stoichiometry. These kinetic mechanisms are not adequate for CFD simulation of natural gas combustion in which elevated pressures and very lean conditions are typical. This paper provides an analysis, based on experimental data, of the laminar flame speed computed from numerous, detailed chemical kinetic mechanisms for methane combustion at pressures and equivalence ratios necessary for accurate high BMEP, lean-burn natural gas engine modeling. A reduced mechanism that was shown previously to best match data at moderately lean and high pressure conditions was updated for the conditions of interest by performing sensitivity analysis using CHEMKIN. The reaction rate constants from the most sensitive reactions were appropriately adjusted in order to obtain a better agreement at high pressure lean conditions. An evaluation of this adjusted mechanism, “MD19”, was performed using Converge CFD software. The results were compared to engine data and a remarkable improvement on combustion performance prediction was obtained with the MD19 mechanism.


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