Simultaneous particle and molecule modeling (spamm): An approach for combining sectional aerosol equations and elementary gas-phase reactions

Aerosol Science and Technology

Volumn 27, Issue 1, 1997, Pages 73-94

  Pope, Christopher J ^a   Howard, Jack B ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AEROSOL; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL REACTION; GAS; MATHEMATICAL ANALYSIS; PRIORITY JOURNAL;

EID: 0030974659     PISSN: 02786826     EISSN: 15217388     Source Type: Journal    
DOI: 10.1080/02786829708965459     Document Type: Article

References (53)

1. Bauer, S. H., and Jeffers, P. M. (1988). Mechanistic Investigation of Soot Precursors, Energy and Fuels 2:446-453.
2. Bittner, J. D., and Howard, J. B. (1981). Composition Profiles and Reaction Mechanisms in a Near-Sooting Premixed Benzene
3. Bauer, S. H., and Jeffers, P. M. (1988). Mechanistic Investigation of Soot Precursors, Energy and Fuels 2:446-453.
4. Bittner, J. D., and Howard, J. B. (1981). Composition Profiles and Reaction Mechanisms in a Near-Sooting Premixed Benzene/Oxygen/Argon Flame, Eighteenth Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 1105-1116.
5. Bockhorn, H., Fetting, F., and Wenz, H. W. (1983). Investigation of the Formation of High Molecular Hydrocarbons and Soot in Premixed Hydrocarbon-Oxygen Flames, Ber. Bunsenges. Phys. Chem. 87:1067-1073.
6. Chakraborty, B. B., and Long, R. (1967). Gas Chromatographic Analysis of Polycyclic Aromatic Hydrocarbons in Soot Samples, Enuiron. Sci. Tech. 1:828-834.
7. Colket, M. B., Hall, R. J., Sangiovanni, J. J., and Seery, D. J. (1989). The Determination of Rate-Limiting Steps during Soot Formation. Rept. No. UTRC89-13, United Technologies Research Center, East Hartford, CT.
8. Colket, M. B., and Hall, R. J. (1994). Successes and Uncertainties in Modeling Soot Formation in Laminar, Premixed Flames, in Mechanisms and Models of Soot Formation-Lecture Notes in Physics. (H. Bockhorn, ed.) Springer-Verlag, New York, Chap. 28.
9. Dobbins, R. A., and Subramaniasivam, H. (1994). Soot Precursor Particles in Flames, in Mechanisms and Models of Soot Formation-Lecture Notes in Physics. (H. Bockhorn, ed.) Springer-Verlag, New York, Chap. 17
10. Frenklach, M., Clary, D. W., Gardiner, W. C., Jr., and Stein, S. E. (1984). Detailed Kinetic Modeling of Soot Formation in Shock-Tube Pyrolysis of Acetylene, Twentieth Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 887-901.
11. Frenklach, M., and Harris, S. J. (1987). Aerosol Dynamics Modeling Using the Method of Moments, J. Colloid Inteqace Sci. 118:252-261.
12. Frenklach, M., and Warnatz, J. (1987). Detailed Modeling of PAH Profiles in a Sooting Low-Pressure Acetylene Flame, Combust. Sci. Tech. 51:265-283.
13. Frenklach, M., and Wang, H. (1990). Detailed Modeling of Soot Particle Nucleation and Growth, Twenty-Third Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 1559-1566.
14. Frenklach, M., and Wang, H. (1994). Detailed Mechanism and Modeling of Soot Particle Formation, in Mechanisms and Models of Soot Formation-Lecture Notes in Physics. (H. Bockhorn, ed.) Springer-Verlag, New York, Chap. 10
15. Gelbard, F., and Seinfeld, J. H. (1978). Numerical Solution of the Dynamic Equation for Particulate Systems, J. Comput. Phys. 28:357-375.
16. Gelbard, F., Tambour, Y., and Seinfeld, J. H. (1980). Sectional Representations for Simulating Aerosol Dynamics, J. Colloid Inteqace Sci. 76541-556.
17. Gelbard, F. (1982). MAEROS User Manual. NUREG/CR-1391 (SAND80-0822).
18. Glarborg, P., Kee, R. J., Grcar, J. F., and Miller, J. A. (1988). PSR: A Fortran Program for Modeling Well-Stirred Reactors. Rept. SAND86-8209, Sandia National Laboratory, Livermore, CA.
19. Harris, S. J., and Kennedy, I. M. (1988). The Coagulation of Soot Particles with van der Waals Forces, Combust. Sci. Tech. 59:443-454.
20. Harris, S. J., and Weiner, A. M. (1988). A Picture of Soot Particle Inception, Twenty-Second Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 333-342.
21. Harris, S. J., Weiner, A. M., and Blint, R. J. (1988). Formation of Small Aromatic Molecules in a Sooting Ethylene Flame, Combust. And Flame 72:91-109.
22. Homann, K. H. (1984). Formation of Large Molecules, Particulates and Ions in Premixed Hydrocarbon Flames; Progress and Unresolved Questions, Twentieth Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 857-870.
23. Hounslow, M. J., Ryall, R. L., and Marshall, V. R. (1988). A Discretized Population Balance for Nucleation, Growth, and Aggregation, AZChE J. 34:1821-1832.
24. Howard, J. B., Wersborg, B. L., and Williams, G. C. (1973). Coagulation of Carbon Particles in Premixed Flames, Faraday Symp. Chem. Soc. 7:109-119.
25. Howard, J. B. (1990). Carbon Addition and Oxidation Reactions in Heterogeneous Combustion and Soot Formation, Twenty-Third Symposium (International) on combustion. The Combustion Institute, Pittsburgh, PA, pp. 1107-1127.
26. Howard, J. B., McKinnon, J. T., Makarovsky, Y., Lafleur, A., and Johnson, M. E. (1991). Fullerenes C, and C, in Flames, Nature 352:139-141.
27. Howard, J. B., McKinnon, J. T., Johnson, M. E., Makarovsky, Y., and Lafleur, A. (1992). Production of C, and C, Fullerenes in Benzene-Oxygen Flames, J. Phys. Chem. 96:6657-6662.
28. Kee, R. J., Dixon-Lewis, G., Warnatz, J., Coltrin, M. E., and Miller, J. A. (1986). A Fortran Computer Code Package for the Evaluation of Gas-Phase Multicomponent Transport Properties. Rept. SAND86-8246, Sandia National Laboratory, Livermore, CA.
29. Kee, R. J., Rupley, F. M., and Miller J. A. (1989). Chemkin-11: A Fortran Chemical Kinetics Package for the Analysis of Gas-Phase Chemical Kinetics. Rept. SAND89-8009, Sandia National Laboratory, Livermore, CA.
30. Lafleur, A. L., Howard, J. B., Marr, J. A., and Yadav, T. (1993). Proposed Fullerene Precursor Corannulene Identified in Flames Both in the Presence and Absence of Fullerene Production, J. Phys. Chem. 97: 13539-13543
31. Lafleur, A. L., Taghizadeh, K., Howard, J. B., Anacleto, J. F., and Quilliam, M. A. (1996). Characterization of Flame-Generated C to C Polycyclic Aromatic Hydrocarbons by Atmospheric Pressure Chemical Ionization Mass Spectrometry with Liquid Introduction via Heated Nebulizer Interface, J. Am. Soc. Mass Spectrom. 7:276-286.
32. Lam, F. W., Howard, J. B., and Longwell, J. P. (1989). The Behavior of Polycyclic Aromatic Hydrocarbons During the Early Stages of Soot Formation, Twenty-Second Symposium (Znternational) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 323-332.
33. Lam, F. W., Longwell, J. P., and Howard, J. B. (1991). The Effect of Ethylene and Benzene Addition on the Formation of Polycyclic Aromatic Hydrocarbons and Soot in a Jet-Stirred/Plug-Flow Combustor, Twenty-Third Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 1477-1484.
34. Landgrebe, J. D., and Pratsinis, S. E. (1990). A Discrete-Sectional Model for Particulate Pro duction by Gas-Phase Chemical Reaction and Aerosol Coagulation in the Free-Molecular Regime, J. Colloid Interface Scz. 139:63-86.
35. Marr, J. A. (1993). PAH Chemistry in a Jet-Stirred/Plug-Flow Reactor System, Ph.D. Thesis, Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA. Also, references cited therein.
36. Mauss, F., Trilken, B., Breitbach, H., and Peters, N. (1994). Soot Formation in Partially Premixed Diffusion Flames at Atmospheric Pressure, in Mechanisms and Models of Soot Formaton-Lecture Notes in Physics. (H. Bockhorn, ed.) Springer-Verlag, New York, Chap. 21
37. McKinnon, J. T., and Howard, J. B. (1990). Application of Soot Formation Model: Effects of Chlorine, Combust. Sci. Tech. 74:175-197.
38. McKinnon, J. T., Bell, W. L., and Barkely, R. B. (1992). Combustion Synthesis of Fullerenes, Combust. And Flame 88:102-112.
39. McKinnon, J. T., and Howard, J. B. (1992). The Roles of PAH and Acetylene in Soot Nucleation and Growth, Twenty-Fourth Symposium (Internatzonal) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 965-971.
40. Miller, J. A., and Bowman, C. T. (1989). Mechanism and Modeling of Nitrogen Chemistry in Combustion, Prog. Energy Comb. Sci. 15:287-338.
41. Neoh, K. G., Howard, J. B., and Sarofim, A. F. (1984). Effect of Oxidation on the Physical Structure of Soot, Twentieth Symposzum (International) on Cornbustzon. The Combustion Institute, Pittsburgh, PA, pp. 951-957.
42. Pope, C. J. (1993). A Chemical Mechanism for Fullerenes C, and C, Formation with Kinetic Modeling of Their Synthesis in Flames, Ph.D. Thesis, Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA.
43. Pope, C. J., Marr, J. A., and Howard, J. B. (1993). Chemistry of Fullerenes C, and C, Formation in Flames, J. Phys. Chem. 97:11,001-11,013
44. Pope, C. J., and Howard, J. B. (1994). Further Testing of the Fullerene Formation Mechanism with Predictions of Temperature and Pressure Trends, Twenty-Fifth Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 671-678.
45. Prado, G. F., Lee, M. L., Hites, R. A., Hoult, D. P., and Howard, J. B. (1976). Soot and Hydrocarbon Formation in a Turbulent Diffusion Flame, Sixteenth Symposium (International) on Combustzon. The Combustion Institute, Pittsburgh, PA, pp. 649-660.
46. Tzivion, S., Feingold, G., and Levin, Z. (1987). An Efficient Numerical Solution to the Stochastic Collection Equation, J. Atmos. Sci. 44:3139-3149.
47. Vaughn, C. B. (1988). Formation of Soot and Polycyclic Aromatic Hydrocarbons in a Jet-Stirred Reactor, Ph.D. Thesis, Department of Chemical Engineering, Massachusetts Institute of Technology.
48. Vemury, S., Kusters, K. A., and Pratsinis, S. E. (1994). Time-Lag for Attainment of the Self-Preserving Particle Size Distribution by Coagulation, J. Colloid Interface Sci. 16553-59.
49. Warnatz, J. (1984). Rate Coefficients in the C/H/O System, in Combustion Chemistry. (W. C. Gardiner, Jr., ed.) Springer-Verlag, New York, Chap. 5
50. Warren, D. R., and Seinfeld, J. H. (1985). Simulation of Aerosol Size Distribution Evolution in Systems with Simultaneous Nucleation, Condensation, and Coagulation, Aerosol Sci. Tech. 4:31-43.
51. Wersborg, B. L., Howard, J. B., and Williams, G. C. (1973). Physical Mechanisms of Carbon Formation in Flames, Fourteenth Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 929-938.
52. Wersborg, B. L., Yeung, A. C., and Howard, J. B. (1975). Concentration and Mass Distribution of Charged Species in Sooting Flames, Fifteenth Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, PA, pp. 1439-1447.
53. Wu, J. J., and Flagan, R. C. (1988). A Discrete-Sectional Solution to the Aerosol Dynamic Equation, J. Colloid Interface Sci. 123: 339-352.