Developing the PAH-PP soot particle model using process informatics and uncertainty propagation Markus Sander, Robert I.A. Patterson, Andreas Braumann, Abhijeet Raj, Markus Kraft ⇑ Department of Chemical Engineering and Biotechnology, University of Cambridge, New Museums Site, Cambridge, UK Available online 6 October 2010 Abstract In this work we present the new PAH-PP soot model and use a data collaboration approach to determine some of its parameters. The model describes the formation, growth and oxidation of soot in laminar premixed flames. Soot particles are modelled as aggregates containing primary particles, which are built from polycyclic aromatic hydrocarbons (PAHs), the main building blocks of a primary particle (PP). The connectivity of the primary particles is stored and used to determine the rounding of the soot particles due to surface growth and condensation processes. Two neighbouring primary particles are replaced by one if the coalescence level between the two primary particles reaches a threshold. The model contains, like most of the other models, free parameters that are unknown a priori. The experimental premixed flame data from Zhao et al. [B. Zhao, Z. Yang, Z. Li, M.V. Johnston, H. Wang, Proc. Combust. Inst. 30 (2) (2005) 1441–1448] have been used to estimate the smoothing factor of soot particles, the growth factor of PAHs within particles and the soot den- sity using a low discrepancy series method with a subsequent response surface optimisation. The optimised particle size distributions show good agreement with the experimental ones. The importance of a standardised data mining system in order to optimise models is underlined. Ó 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved. Keywords: Soot; Model; Optimisation; Flame; Uncertainty 1. Introduction There is evidence in the literature that polycy- clic aromatic hydrocarbons (PAHs) are the pre- cursors of soot molecules [1–3]. The formation of PAHs and their gasphase chemistry in flames has been investigated in [4–7]. Electron micros- copy studies by Ishiguro et al. [8] and X-ray dif- fraction experiments by Chen and Dobbins [9] indicate that soot particles are formed by sticking PAHs. Totton et al. [10,11] support the sticking of PAHs inside a soot particle using a theoretical model involving intermolecular potentials gener- ated from quantum mechanical calculations. Soot particles grow due to surface reactions, condensa- tion of further PAHs, and coagulations with other soot particles [12–16]. In this work we present a new detailed soot particle model describing soot particles by pri- mary particles that are in turn composed of indi- vidual PAHs. This new model is called PAH-PP and is the successor of the ARCS-PP model [14] in which only information of functional sites were 1540-7489/$ - see front matter Ó 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved. doi:10.1016/j.proci.2010.06.156 ⇑ Corresponding author. E-mail address: mk306@cam.ac.uk (M. Kraft). URL: http://como.cheng.cam.ac.uk. Available online at www.sciencedirect.com Proceedings of the Combustion Institute 33 (2011) 675–683 www.elsevier.com/locate/proci Proceedings of the Combustion Institute