volume 157, issue 5, P909-914 2010
DOI: 10.1016/j.combustflame.2009.11.013
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Abstract: AbstractIn this paper we present studies of clusters assembled from polycyclic aromatic hydrocarbon (PAH) molecules similar in size to small soot particles. The clusters studied were comprised of coronene (C 24 H 12 ) or pyrene (C 16 H 10 ) molecules and represent the types of soot precursor molecule typically found in flame environments. A stochastic 'basin-hopping' global optimisation scheme was used to locate low-lying local minima on the potential energy surface (PES) of the molecular clusters. TEMstyle p…

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