Numerical modeling of laminar flames with detailed kinetics based on the operator-splitting method

Energy and Fuels

Volumn 27, Issue 12, 2013, Pages 7730-7753

  Cuoci, Alberto ^a   Frassoldati, Alessio ^a   Faravelli, Tiziano ^a   Ranzi, Eliseo ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CODES; DEGREES OF COMPLEXITY; DETAILED KINETIC MECHANISMS; LAMINAR PREMIXED FLAMES; OPERATOR-SPLITTING METHODS; PARALLEL EFFICIENCY; TRANSIENT CONDITIONS; UNSTRUCTURED MESHES;

COMPUTER SIMULATION; FUEL SYSTEMS; KINETICS; NUMERICAL MODELS;

COMBUSTION;

EID: 84890964426     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/ef4016334     Document Type: Article

References (76)

1. Combustion Theory and Modeling 2011, 15 (4), 455-486
2. Gao, X.; Groth, C. P. A parallel solution-adaptive method for three-dimensional turbulent non-premixed combusting flows J. Comput. Phys. 2010, 229, 3250-3275
3. Law, C. K. Combustion Physics; Cambridge University Press: New York, 2006.
4. Ern, A.; Douglas, C. C.; Smooke, M. D. Detailed chemistry modeling of laminar diffusion flames on parallel computers Int. J. Supercomput. 1995, 9, 167-186
5. Smooke, M. D. Soot formation in laminar diffusion flames Combust. Flame 2005, 143, 613-628
6. Bennett, B. A. V.; Smooke, M. D. Local rectangular refinement with application to axisymmetric laminar flames Combust. Theory Modell. 1998, 2, 221-258
7. Bennett, B. A. V.; Smooke, M. D. Local rectangular refinement with application to nonreacting and reacting fluid flow problems J. Comput. Phys. 1999, 151, 684-727
8. Dworkin, S. B.; Bennett, B. A. V.; Smooke, M. D. A mass-conserving vorticity-velocity formulation with application to nonreacting and reacting flows J. Comput. Phys. 2006, 215, 430-447
9. Ern, A.; Smooke, M. D. Vorticity-Velocity Formulation for Three-Dimensional Steady Compressible Flows J. Comput. Phys. 1993, 105, 58-71
10. Tosatto, L.; Bennett, B. A. V.; Smooke, M. D. Parallelization strategies for an implicit Newton-based reactive flow solver Combust. Theory Modell. 2011, 15, 455-486
11. Knio, O. M.; Najm, H. N.; Wyckoff, P. S. A semi-implicit numerical scheme for reacting flow modeling. II: Stiff, operator split formulation J. Comput. Phys. 1999, 154, 428-467
12. Frenklach, M., http://www.me.berkeley.edu/gri-mech/.
13. Consul, R. Detailed numerical simulation of laminar flames by a parallel multiblock algorithm using loosely coupled computers Combust. Theory Modell. 2003, 7, 525-544
14. Becker, R.; Braack, M.; Rannacher, R. Numerical simulation of laminar flames at low Mach number with adaptive finite elements Combust. Theory Modell. 1999, 3, 503-534
15. D'Anna, A.; D'Alessio, A.; Kent, J. H. A computational study of hydrocarbon growth and the formation of aromatics in coflowing laminar diffusion flames Combust. Flame 2001, 125, 1196-1206
16. Liu, F. Effects of gas and soot radiation on soot formation in a coflow laminar ethylene diffusion flame J. Quant. Spectrosc. Radiat. Transfer 2002, 73, 409-421
17. Guo, H. The flame preheating effect on numerical modelling of soot formation in a two-dimensional laminar ethylene-air diffusion flame Combust. Theory Modell. 2002, 6, 173-187
18. Patankar, S. V. Numerical Heat Transfer and Fluid Flow; Taylor & Francis: London, 1980.
19. Roquemore, W. M.; Katta, V. R. Role of Flow Visualization in the Development of UNICORN J. Visualization 2000, 2, 257-272
20. Katta, V. R.; Roquemore, W. M. On the structure of a stretched/compressed laminar flamelet-Influence of preferential diffusion Combust. Flame 1995, 100, 61-70
21. 2 jet diffusion flames AIAA J. 1994, 32, 84-94
22. Burman, E.; Ern, A.; Giovangigli, V. Bunsen Flames Simulation by Finite Elements on Adaptively Refined Unstructured Triangulations Combust. Theory Modell. 2004, 8, 65-84
23. Day, M. S.; Bell, J. B. Numerical simulation of laminar reacting flows with complex chemistry Combust. Theory Modell. 2000, 4, 535-556
24. Bell, J. B. A parallel adaptive projection method for low Mach number flows Int. J. Numer. Methods Fluids 2002, 40, 209-216
25. Charest, M. R. J.; Groth, C. P. T.; Gulder, O. L. A computational framework for predicting laminar reactive flows with soot formation Combust. Theory Modell. 2010, 14, 793-825
26. Dobbins, R. R.; Smooke, M. D. A Fully Implicit, Compact Finite Difference Method for the Numerical Solution of Unsteady Laminar Flames Flow, Turbul. Combust. 2010, 85, 763-799
27. 4 coflow flames Combust. Flame 2013, 160, 870-886
28. OpenFOAM. www.openfoam.org, 2011.
29. Chapman, S.; Cowling, T. G. The Mathematical Theory of Non-Uniform Gases; Cambridge University Press: Cambridge, U.K., 1970.
30. Curtiss, C. F.; Hirschfelder, J. O. Transport properties of multicomponent gas mixtures J. Chem. Phys. 1949, 17, 550-555
31. Smooke, M. D.; Mitchell, R. E.; Keyes, D. E. Numerical solution of two-dimensional axisymmetric laminar diffusion flames Combust. Sci. Technol. 1989, 67, 85-122
32. Coffee, T. P.; Heimerl, J. M. Transport algorithms for premixed laminar steady-state flames Combust. Flame 1981, 43, 273-289
33. Dixon-Lewis, G. Flame Structure and Flame Reaction Kinetics. II. Transport Phenomena in Multicomponent Systems Proc. R. Soc. 1968, 307, 111-135
34. Ern, A.; Giovangigli, V. Thermal Diffusion Effects in Hydrogen-Air and Methane-Air Flames Combust. Theory Modell. 1998, 2, 349-372
35. Dworkin, S. B.; Smooke, M. D.; Giovangigli, V. The impact of detailed multicomponent transport and thermal diffusion effects on soot formation in ethylene/air flames Proc. Combust. Inst. 2009, 32, 1165-1172
36. Hall, R. J. The radiative source term for plane-parallel layers of reacting combustion gases J. Quant. Spectrosc. Radiat. Transfer 1993, 49, 517-523
37. Kee, R. J.; Miller, J. A. A split-operator, finite-difference solution for axisymmetric laminar-jet diffusion flames AIAA J. 1978, 16, 169-176
38. Oran, E. S.; Boris, J. P. Numerical Simulation of Reactive Flow; Cambridge University Press: Cambridge, U.K., 2001.
39. Duarte, M. New resolution strategy for multi-scale reaction waves using time operator splitting, space adaptive multiresolution and dedicated high order implicit/explicit time integrators SIAM J. Sci. Comput. 2012, 34, 76-104
40. Nonaka, A. A deferred correction coupling strategy for low Mach number flow with complex chemistry Combust. Theory Modell. 2012, 16, 1053-1088
41. Ropp, D. L.; Shadid, J. N.; Ober, C. C. Studies of the accuracy of time integration methods for reaction-diffusion equations J. Comput. Phys. 2004, 194, 544-574
42. Ropp, D. L.; Shadid, J. N. Stability of operator splitting methods for systems with indefinite operators: Advection-diffusion-reaction systems J. Comput. Phys. 2009, 228, 3508-3516
43. Ren, Z.; Pope, S. B. Second-order splitting schemes for a class of reactive systems J. Comput. Phys. 2008, 227, 8165-8176
44. Sportisse, B. An analysis of operator splitting techniques in the stiff case J. Comput. Phys. 2000, 161, 140-168
45. Strang, G. On the construction and comparison of difference schemes SIAM J. Numer. Anal. 1968, 5, 506-517
46. Saad, Y. Iterative Methods for Sparse Linear Systems, 2 nd ed.; Society for Industrial and Applied Mathematics: Philadelphia, 2003.
47. Issa, R. I. Solution of the Implicitly Discretized Fluid Flow Equation by Operator Splitting J. Comput. Phys. 1986, 62, 40-65
48. Ranzi, E. Wide-range kinetic modeling study of the pyrolysis, partial oxidation, and combustion of heavy n -alkanes Ind. Eng. Chem. Res. 2005, 44, 5170-5183
49. Ranzi, E. Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels Prog. Energy Combust. Sci. 2012, 38, 468-501
50. Cuoci, A. Formation of soot and nitrogen oxides in unsteady counterflow diffusion flames Combust. Flame 2009, 156, 2010-2022
51. Frassoldati, A.; Faravelli, T.; Ranzi, E. The ignition, combustion and flame structure of carbon monoxide/hydrogen mixtures. Note 1: Detailed kinetic modeling of syngas combustion also in presence of nitrogen compounds Int. J. Hydrogen Energy 2007, 32, 3471-3485
52. Roache, P. J. Perspective: A method for uniform reporting of grid refinement studies J. Fluids Eng. 1994, 116, 404-413
53. Amantini, G. Computational and experimental study of steady axisymmetric non-premixed methane counterflow flames Combust. Theory Modell. 2007, 11, 47-72
54. Chaniotis, A. K. Remeshed smoothed particle hydrodynamics for the simulation of laminar chemically reactive flows J. Comput. Phys. 2003, 191, 1-17
55. Lutz, A. E.; et al. OPPDIF: A Fortran program for computing opposed-flow diffusion flames; Sandia Report SAND96-8243; Sandia National Laboratories: Livermore, CA, 1997.
56. Westbrook, C. K.; Dryer, F. L. Chemical kinetic modeling of hydrocarbon combustion Prog. Energy Combust. Sci. 1984, 10, 1-57
57. McEnally, C. S.; Pfefferle, L. D. Experimental study of nonfuel hydrocarbon concentrations in coflowing partially premixed methane & air flames Combust. Flame 1999, 118, 619-632
58. Bennett, B. A. V. Computational and experimental study of axisymmetric coflow partially premixed methane/air flames Combust. Flame 2000, 123, 522-546
59. Yamaoka, I.; Tsuji, H. The structure of rich fuel-air flames in the forward stagnation region of a porous cylinder Fifteenth Symosium (International) on Combustion 1974, 15, 637-644
60. Mohammed, R. H. Computational and experimental study of a forced, time-varying, axisymmetric, laminar diffusion flame Proceedings of the Combustion Institute 1998, 27, 693-702
61. Smooke, M. D. Computational and experimental study of OH and CH radicals in axisymmetric laminar diffusion flames Symp. (Int.) Combust. 1992, 24, 813-821
62. Bosch, W. M. M. L. Two-Dimensional Modelling of Flat Flames; EUT Internal Report, Faculty of Mechanical Engineering; Eindhoven University of Technology: Eindhoven, The Netherlands, 1993.
63. Somers, L. M. T. The Simulation of Flat Flames with Detailed and Reduced Chemical Models. Ph.D. Thesis, Eindhoven University of Technology, Eindhoven, The Netherlands, 1994.
64. Somers, L. M. T.; De Goey, L. P. H. A numerical study of a premixed flame on a slit burner Combust. Sci. Technol. 1995, 108, 121-132
65. Hindmarsh, A. C., ODEPACK: A Systematized Collection of ODE Solvers. In Scientific Computing; Stepleman, R. S., Ed.; North-Holland: Amsterdam, 1983; pp 55-64.
66. Brown, P. N.; Byrne, G. D.; Hindmarsh, A. C. VODE: A Variable Coefficient ODE Solver SIAM J. Sci. Stat. Comput. 1989, 10, 1038-1051
67. Cohen, S. D.; Hindmarsh, A. C. CVODE: A Stiff/Nonstiff ODE Solver in C Comput. Phys. 1996, 10, 138-143
68. Hairer, E.; Wanner, G. Solving Ordinary Differential Equations: Stiff and Differential-Algebraic Problems, 2 nd ed.; Springer Series in Computational Mathematics; Vol. 14; Springer: Berlin, 1996.
69. Buzzi-Ferraris, G.; Manca, D. BzzOde: A new C++ class for the solution of stiff and non-stiff ordinary differential equation systems Comput. Chem. Eng. 1998, 22, 1595-1621
70. Manca, D. Numerical modeling of oxidation and combustion processes Combust. Theory Modell. 2001, 5, 185-199
71. Karypis, G.; Kumar, V. METIS: Unstructured Graph Partitioning and Sparse Matrix Ordering System, version 4.0, 2009; http://glaros.dtc.umn.edu/gkhome/ metis/metis/overview.
72. Maestri, M.; Cuoci, A. Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis Chem. Eng. Sci. 2013, 96, 106-117
73. Pope, S. B. Computationally efficient implementation of combustion chemistry using in-situ adaptive tabulation Combust. Theory Modell. 1997, 1, 41-63
74. Kazakov, A.; Frenklach, M. http://www.me.berkeley.edu/drm/.
75. Ern, A.; Douglas, C. C.; Smooke, M. D. Detailed Chemistry Modeling of Laminar Diffusion Flames on Parallel Computers Int. J. Supercomput. Appl. High Perform. Comput. 1994, 9, 167-186
76. Zhang, Q.; Guo, H.; Liu, F.; Smallwood, G. J.; Thomson, M. J. Implementation of an advanced fixed sectional aerosol dynamics model with soot aggregate formation in a laminar methane/air coflow diffusion flame Combust. Theory Modell. 2008, 12, 621-641