^<IT Scientific. Publishing. Combustion Generated Fine Carbonaceous Particles. Proceedings of an International Workshop.

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1 Combustion Generated Fine Carbonaceous Particles Proceedings of an International Workshop held in Villa Orlandi, Anacapri, May 13-16, 2007 edited by H. Bockhorn A. D'Anna A. F. Sarofim H. Wang ^<IT Scientific Publishing

2 Contents Editors Institutions of Workshop Organisers International on Workshop Combustion Generated Fine Carbonaceous Particles IX Preface Ust of participants Overview VII VIII XI XIII XIX 1. The role of soot in the health effects of inhaled airborne particles 1 B. Kttmfer, I. Kennedy 2. Soot structure and dimensionless extinction coefficient in diffusion 17 flames: implications for index of refraction C. R. Shaddix, T.C. Williams PART I Formation of soot precursors for real fuels The prehistory of soot: small rings from small molecules 37 P.R. Westmoreland 4. A priori kinetics for resonance stabilized hydrocarbon radicals 49 S.J. Klippenstein, L.B. Harding, Y. Georgievskii, J^A. Miller 5. Soot precursors from real fuels: the unimolecular reactions of fuel 55 radicals W. Tsang, I.A. Awan, W.S. McGivern, J^A. Manion 6. Role of diacetylene A. Raman, R. Sivaramakrishnan, K. Bre^insky in soot formation Opportunities and issues in chemical analysis of premixed, fuel-rich 79 low-pressure flames of hydrocarbon and oxygenate fuels using in situ mass spectrometry K. Kohse-Hdinghatis, T. Kasper, P. Ojlwald, U. Struckmeier, N. Hansen, T^A. Cool, J. Wang, F. Qi, PR. Westmoreland 8. Detailed kinetics of real fuel combustion: main paths to benzene 99 and PAH formation E. Ransf 9. Aromatic hydrocarbon growth mechanisms in flames: insights 125 from sooting tendency measurements C.S. McEnally, L.D. Pfefferle

3 10. Selection of surrogates fot jet fuels 137 H.K Zhang, E.G. Eddings, A.E Sarofim, C.L. Mayne, Z. Yang, R.J. Pugmire 11. Pyrolysis and oxidation of n-decane, n-propylbenzene surrogate behind reflected shock waves D. Darius, N. Chatimeix, C. Paillard and kerosene Ignition and emission characteristics of synthetic jet fuels 173 M. Kahandawala, M. DeWitt, E. Corporan, S. Sidbu PART II Particle inception and maturation Precursor nanoparticles in flames and diesel engines: and status report RA. Dobbins a review Nanoparticles of Organic Carbon (NOC) formed in flames 205 and their effects in urban atmospheres A. D'Akssio, A. D'Anna, P. Mimttolo, LA. Sgro 15. Characterization of particles collected from combustion systems 231 by water-based sampling P. Mimttolo, LA. Sgro, A. Bruno, A. D'Anna, A. D'Akssio 16. Molecular dynamics simulations of PAH dimerization 247 D. Wong, R. Whitesides, CA. Schuet^ M. Erenklach 17. Computational and experimental evidence for polynuclear aromatic 259 hydrocarbon aggregation J.H. Miller, J.D. Herdman in flames 18. Soot precursors consisting of stacked pericondensed PAHs 277 /. Happold, H.-H. Grotheer, M. Aigner 19. Particle inception and growth: experimental evidences 289 and a modelling attempt A. D'Anna 20. Insights on the formation and growth nanoparticles in high temperature environments S.H. Chung, A. Violi of carbonaceous Condensed phases in soot formation process A. Ciajolo 333

4 PART III Dynamic of mass and number growth Electrical mobility based characterization of bimodal soot size 347 distributions in rich premixed flames MM. Maricq 23. Size distribution and chemical composition of nascent soot formed 367 in premixed ethylene flames H. Wang, A. Abid 24. An experimental and modeling study of soot formation during 385 shock-tube pyrolysis of toluene G.L. Agafonov, I. Naydenova, V.N. Smirnov, P. A. Vlasov, J. Warnatt^ 25. Soot formation simulation of shock tube experiments with the use 405 of an empirical model I. Naydenova, J. Marqmtaiid, J. Wamat^ 26. Multivariate soot particle models 413 M.S. Celnik, A. Raj, S. Mosbach, RH. West, M. Kraft 27. A joint volume-surface-hydrogen multi-variate model for soot 437 formation G. Blanqttart, H. Pitsch 28. Modelling the soot particle size distribution functions using 465 a detailed kinetic soot model and a sectional method F. Mams, K. Net^ell, C. Marchal, G. Moreac 29. Modeling particle formation and growth in a stirred reactor 483 and its exhaust M.B. Colket 30. Laminar smoke points of condensed fuels 489 P.B. Sunderland, J.L. de Ris 31. Oxidation of two-ringed aromatic species reactions R.P. UndsUdt, V. Markaki, R.K Robinson as models for soot surface Soot oxidation 523 J.S. Ughty, V. Romano, A.F. Sarofim 33. Size resolved soot surface oxidation kinetics 537 A.A. Laid, M.R. Zachariah

5 PART rv Turbulent flames and practical applications 34. On the transport of soot relative to a flame: modeling differential diffusion for soot evolution in fire J.C Heivson, A.], Ricks, S.R. Tiesqen, A.R. Kerstein, HO. Fox 35. Characterisation of the flame properties of moderately oscillating sooting methane-air diffusion flames M. Chanvalh, J. Hentschel, R. Stw% H. Bockhom 36. Prediction of particulates in turbulent diffusion flames by conditional moment closure J.H. Kent 37. Experimental comparison of kerosene and surrogate model fuels R, Esmaire, E. Therssen, J.F. Pauwels, P. Desgrotix of soot formation in turbulent flames 38. Computational and experimental investigation of soot and NO in coflow diffusion flames B.C. Connelly, M.B. hong, M.D. Smooke, R.J. Hall, M.B. Colket 39. In-cylinder soot nanoparticle formation mechanism S. Kf/bo 40. Soot modelling in heavy-duty diesel engines M. Balthasar, ]. Eismark, I. Magnusson 41. Challenges of soot modelling in gas turbine combustors H. Brocklehurst PART V Establishment of an international soot collaborative 42. A study on the effect of experimental setup configuration on soot formation in a laminar premixed ethylene-air flame G. Gotbaniya, S.-Y. Lee, A. V. Menon, S. Iyer, M.J. Unevsky, R.J. Santoro, T*A. Ut^inger Epilogue Author index Sponsors