Reduced mechanisms download

Updated on 12/05/2012

Tianfeng Lu

Email: tlu@engr.uconn.edu

Department of Mechanical Engineering

191 Auditorium Road U-3139

Storrs, CT 06269

Phone: (860) 486-3942

Fax: (860) 486-5088

The following mechanisms were developed primarily with directed relation graph (DRG), DRG-aided sensitivity analysis (DRGASA), and linearized quasi steady state approximations (LQSSA) with analytic solution.

The files are compatible with CHEMKIN-II. A mechanism-specific version of the CKWYP subroutine is provided for each reduced mechanism involving LQSSA.

Instructions to use the skeletal and reduced mechanisms

methane:

A 19-species reduced mechanism, and a 30-species skeletal mechanism for methane-air based on GRI-Mech 3.0 (Latest version)

Citation: T.F. Lu and C.K. Law, "A criterion based on computational singular perturbation for the identification of quasi steady state species: A reduced mechanism for methane oxidation with NO chemistry," Combustion and Flame, Vol.154 No.4 pp.761–774, 2008.

A 13-species reduced mechanism and a 17-species skeletal mechanism for lean methane-air based on GRI-Mech 1.2.

Citation: R. Sankaran, E.R. Hawkes, J.H. Chen, T.F. Lu, C.K. Law, "Structure of a spatially developing turbulent lean methane–air Bunsen flame," Proceedings of the Combustion Institute 31 (2007) 1291–1298.

ethylene:

A 22-species reduced mechanism and a 32-species skeletal mechanism and for ethylene-air, based on USC-Mech II. (Latest version)

Citation: Z. Luo, C.S. Yoo, E.S. Richardson, J.H. Chen, C.K. Law, and T.F. Lu, "Chemical explosive mode analysis for a turbulent lifted ethylene jet flame in highly-heated coflow," Combustion and Flame, Vol. 159 No. 1, pp. 265-274, 2012.

A 19-species reduced mechanism for ethylene–air, based on the Qin 2000 mechanism for C1-C3.

Citations:

a. T.F. Lu and C.K. Law, "A Directed Relation Graph Method for Mechanism Reduction," Proceedings of the Combustion Institute, Vol.30 No.1 pp.1333-1341, 2005.

b. D.O. Lignell, J.H. Chen, P.J. Smith, T.F. Lu, and C.K. Law, "The effect of flame structure on soot formation and transport in turbulent nonpremixed flames using direct numerical simulation," Combustion and Flame, Vol.151 No.1-2 pp.2-28, 2007.

methane-ethylene-NO:

A 39-species reduced, a 44-species skeletal, and a detailed mechanism for methane-ethylene mixture – air with NO enrichment, based on USC-Mech II and GRI-Mech 3.0 with updated prompt NO pathways

Citation: Z. Luo, T.F. Lu, and J. Liu, “A Reduced Mechanism for Ethylene/Methane Mixtures with Excessive NO Enrichment,” Combustion and Flame, Vol. 158 No. 7 pp. 1245–1254, 2011.

n-heptane, iso-octane:

A 99-species reduced mechanism and a 143-species skeletal mechanism (140 species after isomer lumping) for isooctane – air (suitable for HCCI conditions), based on the detailed LLNL iso-octane mechanism (version 3). (Latest version)

Citation: C.S. Yoo, Z. Luo, T.F. Lu, H. Kim, J.H. Chen, "DNS study of the ignition of a lean iso-octane/air mixture under HCCI and SACI conditions," Proceedings of the Combustion Institute., http://dx.doi.org/10.1016/j.proci.2012.05.019, 2012.

A 58-species reduced mechanism (with chemical stiffness), an 88-species skeletal mechanism, and a 188-species skeletal mechanism for n-heptane – air (suitable for HCCI conditions), based on the detailed LLNL n-heptane mechanism (version 2). (Latest version)

Citation: C.S. Yoo, T.F. Lu, J.H. Chen, C.K. Law, “Direct numerical simulations of ignition of a lean n-heptane/air mixture with temperature inhomogeneities at constant volume: Parametric study,” Combustion and Flame, Vol. 158 No. 9 pp.1727–1741, 2011.

A 52-species reduced mechanism and a 68-species skeletal mechanism for n-heptane – air (equivalence ratio > 0.5), based on the detailed LLNL n-heptane mechanism (version 2).

Citation: T.F. Lu, C.K. Law, C.S. Yoo, and J.H. Chen, “Dynamic Stiffness Removal for Direct Numerical Simulations,” Combustion and Flame, Vol. 156 No. 8 pp.1542-1551, 2009.

A 188-species skeletal mechanism for n-heptane and a 233-species skeletal mechanism for iso-octane, based on the LLNL mechanisms (version 2).

Citation: T.F. Lu and C.K. Law, “Linear-Time Reduction of Large Kinetic Mechanisms with Directed Relation Graph: n-Heptane and iso-Octane,” Combustion and Flame, Vol.144 No.1-2 pp.24–36, 2006.

biodiesel:

A 115-species skeletal mechanism for biodiesel (methyl decanoate, methyl 9-decenoate and n-heptane) – air with low temperature chemistry, based on the LLNL mechanism with updated subcomponents for large alkanes, obtained by utilizing error cancellation. (Latest version)

Citation: Z. Luo, M. Plomer, T.F. Lu, S. Som, D.E. Longman, S.M. Sarathy, W.J. Pitz, “A Reduced Mechanism for Biodiesel Surrogates for Compression Ignition Engine Applications,” Fuel, Vol. 99 pp. 143–153, 2012.

A 118-species skeletal mechanism for biodiesel (methyl decanoate, methyl 9-decenoate and n-heptane) – air for high temperature applications (T>1000K), based on the LLNL mechanism.

Citation: Z. Luo, T.F. Lu, M.J. Maciaszek, S. Som, and D.E. Longman, “A Reduced Mechanism for High Temperature Oxidation of Biodiesel Surrogates,” Energy & Fuels, Vol. 24 No. 12 pp.6283–6293, 2010.

A 123-species skeletal mechanism for biodiesel (methyl decanoate, methyl 9-decenoate and n-heptane) – air with low temperature chemistry, based on the LLNL mechanism.

Citation: Z. Luo, M. Plomer, T.F. Lu, S. Som, and D.E. Longman, “A Reduced Mechanism for Biodiesel Surrogates with Low Temperature Chemistry for Compression Ignition Engine Application,” Combustion Theory and Modeling, Vol. 16 No. 2 pp.369–385, 2012.

Journal publications related to mechanism reduction:

1. Yoo C.S., Luo Z., Lu T.F., Kim H., Chen J.H., "DNS study of the ignition of a lean iso-octane/air mixture under HCCI and SACI conditions," Proc. Combust. Inst., http://dx.doi.org/10.1016/j.proci.2012.05.019, 2012.

2. Luo Z., Plomer M., Lu T.F., Som S., and Longman D.E., “A Reduced Mechanism for Biodiesel Surrogates with Low Temperature Chemistry for Compression Ignition Engine Application,” Combustion Theory and Modeling, 16 (2) 369-385, 2012.

3. Luo Z., Yoo C.S., Richardson E., Chen J.H., Law C.K., Lu T.F., “Chemical Explosive Mode Analysis for a Turbulent Lifted Ethylene Jet Flame in Highly-Heated Coflow,” Combust. Flame, 159 (1) 265–274, 2012.

4. Sarathy S.M, Westbrook C.K., Mehl M., Pitz W.J., Togbe C., Dagaut P., Wang H., Oehlschlaeger M.A., Niemann U., Seshadri K., Veloo P.S., Ji C., Egolfopoulos F., Lu T.F., "Comprehensive chemical kinetic modeling of the oxidation of 2-methylalkanes from C7 to C20," Combust. Flame, 158 (12) 2338-2357, 2011.

5. Yoo C.S., Lu T.F., Chen J.H., Law C.K., “Direct numerical simulations of ignition of a lean n-heptane/air mixture with temperature inhomogeneities at constant volume: Parametric study,” Combust. Flame, 158(9) 1727–1741, 2011.

6. Luo Z., Lu T.F., and Liu J., “A Reduced Mechanism for Ethylene/Methane Mixtures with Excessive NO Enrichment,” Combust. Flame, Combust. Flame 158(7) 1245–1254, 2011.

7. Luo Z., Lu T.F., Maciaszek M.J., Som S., and Longman D.E., “A Reduced Mechanism for High Temperature Oxidation of Biodiesel Surrogates,” Energy & Fuels, 24 (12) 6283–6293, 2010.

8. Sarathy, S.M., Pitz W.J., Thomson M.J., and Lu T.F., “An Experimental and Kinetic Modeling Study of Methyl Decanoate Combustion,” Proc. Combust. Inst., doi:10.1016/j.proci.2010.06.058, 2010.

9. Lu T. F., Law C.K., Yoo C.S., and Chen J.H., “Dynamic Stiffness Removal for Direct Numerical Simulations,” Combust. Flame, 156(8) 1542-1551, 2009.

10. Lu T. F., and Law C.K., “Toward Accommodating Realistic Fuel Chemistry in Large-Scale Computation,” Prog. Energy Combust. Sci., 35 192-215, 2009. (Invited review)

11. Seshadri K., Lu T.F., Herbinet O., Humer S., Niemann U., Pitz W.J., and Law C.K., “Experimental and Kinetic Modeling Study of Extinction and Ignition of Methyl Decanoate in Laminar Nonpremixed Flows,” Proc. Combust. Inst., 32 1067–1074, 2009.

12. Lu T.F., “Systematic Reduction of Large Chemical Kinetic Mechanisms,” Journal of the Combustion Society of Japan, 51(155) 48-55, 2009. (Invited review)

13. Lu T.F. and Law C.K., “A CSP-Based Criterion for the Identification of QSS Species: A Reduced Mechanism for Methane Oxidation with NO Chemistry,” Combust. Flame, 154(4) 761-774, 2008.

14. Lu T.F. and Law C.K., “Strategies for Mechanism Reduction for Large Hydrocarbons: n-Heptane,” Combust. Flame, 154(1-2) 153-163, 2008.

15. Lignell D.O., Chen J.H., Smith P.J., Lu T.F., and Law C.K., “The Effect of Flame Structure on Soot Formation and Transport in Turbulent Nonpremixed Flames Using Direct Numerical Simulation,” Combust. Flame, 151(1-2) 2–28, 2007. (Feature issue article)

16. El-Asrag H., Lu T.F., Law C.K., and Menon S., “Simulation of Soot Formation in Turbulent Premixed Flames,” Combust. Flame, 150(1-2) 108-126, 2007.

17. Lu T.F., and Law C.K., “Diffusion Coefficient Reduction through Species Bundling,” Combust. Flame, 148(3) 117-126, 2007.

18. Sankaran R., Hawkes E.R., Chen J.H., Lu T.F., and Law C.K., “Structure of a Spatially-Developing Turbulent Lean Methane-Air Bunsen Flame,” Proc. Combust. Inst., 31(1) 1291–1298, 2007.

19. Zheng X.L., Lu T.F., and Law C.K., “Experimental Counterflow Ignition Temperatures and Reaction Mechanisms of 1,3-Butadiene,” Proc. Combust. Inst., 31(1) 367-375, 2007.

20. Lu T.F., and Law C.K., “A Systematic Approach to Obtain Analytic Solution of Quasi Steady State Species in Reduced Mechanisms”, J. Phys. Chem. A, 110(49) 13202-13208, 2006.

21. Lu T.F., and Law C.K., “On the Applicability of Directed Relation Graph to the Reduction of Reaction Mechanisms,” Combust. Flame, 146(3) 472-483, 2006.

22. Lu T.F., and Law C.K., “Linear-Time Reduction of Large Kinetic Mechanisms with Directed Relation Graph: n-Heptane and iso-Octane,” Combust. Flame, 144(1-2) 24-36, 2006.

23. Sankaran R., Hawkes E.R., Chen J.H., Lu T.F., and Law C.K., “Direct Numerical Simulations of Turbulent Lean Premixed Combustion,” Journal of Physics: Conference Series, 46(1) 38–42, 2006.

24. Zheng X.L., Lu T.F., Law C.K., Westbrook, C.K., and Curran, H.J., “Experimental and Computational Study of Nonpremixed Ignition of Dimethyl Ether in Counterflow,” Proc. Combust. Inst., 30(1) 1101-1109, 2005.

25. Lu T.F., and Law C.K., “A Directed Relation Graph Method for Mechanism Reduction,” Proc. Combust. Inst., 30(1) 1333-1341, 2005.

26. Law C.K., Sung C.J., Wang H., and Lu T.F., “Development of Comprehensive Detailed and Reduced Reaction Mechanisms for Combustion Modeling,” AIAA J., 41(9) 1629-1646, 2003.

27. Lu T.F., Ju Y., and Law C.K., “Complex CSP for Chemistry Reduction and Analysis,” Combust. Flame, 126(1-2) 1445-1455, 2001.