Towards a detailed soot model for internal combustion engines

Size-dependent melting of polycyclic aromatic hydrocarbon nano-clusters: A molecular dynamics study

“…To explicitly investigate the local melting phenomenon, the cluster was divided into concentric shells with the same thickness (3.5 Å ) which is the layer separation of PAH stacks [35,62]. Molecules can then be assigned to each shell according to the distance to the mass centre of the final configuration.…”

A model of particle nucleation in premixed ethylene flames

“…Kinetic mechanisms are based on the reactions of the abundant gaseous species such as C 2 H 2 and small aromatic compounds activated by H and OH radicals. Along with the chemical growth reactions, the simultaneously physical process of coagulation of PAHs to form particle nuclei is considered [27][28][29][36][37][38][39][40][41][42][43]. The presence of PAH stacks in experimental HR-TEM images of soot particles is proof of coagulation of PAHs [7,8,44].…”

“…A number of detailed chemical mechanisms of PAH formation have been proposed to study PAH growth in flame environments [27][28][29][30][31][32][33][34][35][36][37][38][39][40]. Kinetic mechanisms are based on the reactions of the abundant gaseous species such as C 2 H 2 and small aromatic compounds activated by H and OH radicals.…”

Simulating combustion in a PCI (premixed compression ignition) engine using DI-SRM and 3 components surrogate model

“…methane [34]) up to those relevant to gasoline and diesel surrogates of varying complexity (n-heptane/isooctane/toluene [35]). These models describe the complex interaction between chemical species reaction-by-reaction enabling robust computations of critical combustion processes such as ignition, autoignition, extinction, flame propagation and emissions formation including PM, NOx, uHCs and CO [36][37][38]. In the past, this approach has also been applied to simulate engines operated on dual and multiple fuel types, including advanced octane blending for surrogates [37,38].…”