Comprehensive H2/O2 kinetic model for high-pressure combustion

被引:724
作者
Burke, Michael P. [1 ,2 ]
Chaos, Marcos [3 ]
Ju, Yiguang [2 ]
Dryer, Frederick L. [2 ]
Klippenstein, Stephen J. [1 ]
机构
[1] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA
[2] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA
[3] FM Global Engn & Res, Fire Hazards & Protect Area, Fire & Explos Dynam Grp, Norwood, MA 02062 USA
关键词
LAMINAR BURNING VELOCITIES; THERMAL UNIMOLECULAR REACTIONS; RAPID COMPRESSION MACHINE; SHOCK-TUBE MEASUREMENTS; IGNITION DELAY TIMES; FALL-OFF RANGE; RATE CONSTANTS; ELEVATED PRESSURES; FLASH-PHOTOLYSIS; FLAME SPEEDS;
D O I
10.1002/kin.20603
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An updated H2/O2 kinetic model based on that of Li et al. (Int J Chem Kinet 36, 2004, 566575) is presented and tested against a wide range of combustion targets. The primary motivations of the model revision are to incorporate recent improvements in rate constant treatment and resolve discrepancies between experimental data and predictions using recently published kinetic models in dilute, high-pressure flames. Attempts are made to identify major remaining sources of uncertainties, in both the reaction rate parameters and the assumptions of the kinetic model, affecting predictions of relevant combustion behavior. With regard to model parameters, present uncertainties in the temperature and pressure dependence of rate constants for HO2 formation and consumption reactions are demonstrated to substantially affect predictive capabilities at high-pressure, low-temperature conditions. With regard to model assumptions, calculations are performed to investigate several reactions/processes that have not received much attention previously. Results from ab initio calculations and modeling studies imply that inclusion of H + HO2 = H2O + O in the kinetic model might be warranted, though further studies are necessary to ascertain its role in combustion modeling. In addition, it appears that characterization of nonlinear bath-gas mixture rule behavior for H + O2(+ M) = HO2(+ M) in multicomponent bath gases might be necessary to predict high-pressure flame speeds within similar to 15%. The updated model is tested against all of the previous validation targets considered by Li et al. as well as new targets from a number of recent studies. Special attention is devoted to establishing a context for evaluating model performance against experimental data by careful consideration of uncertainties in measurements, initial conditions, and physical model assumptions. For example, ignition delay times in shock tubes are shown to be sensitive to potential impurity effects, which have been suggested to accelerate early radical pool growth in shock tube speciation studies. In addition, speciation predictions in burner-stabilized flames are found to be more sensitive to uncertainties in experimental boundary conditions than to uncertainties in kinetics and transport. Predictions using the present model adequately reproduce previous validation targets and show substantially improved agreement against recent high-pressure flame speed and shock tube speciation measurements. Comparisons of predictions of several other kinetic models with the experimental data for nearly the entire validation set used here are also provided in the Supporting Information. (C) 2011 Wiley Periodicals, Inc. Int J Chem Kinet 44: 444474, 2012
引用
收藏
页码:444 / 474
页数:31
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