Peri-condensed aromatics with aliphatic chains as key intermediates for the nucleation of aromatic hydrocarbons

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

“…However, intramolecular interactions have been accounted for by using the aromatic parameters from the OPLS-AA force field [23,26] for bonds, angles, dihedrals and improper dihedrals. The application of OPLS-AA force field is also found in the previous MD investigations of the PAH clustering [13,16,66]. …”

Polycyclic aromatic hydrocarbons (PAH) formation from the pyrolysis of different municipal solid waste fractions

“…Shukla and Koshi (2012) reported that the observation of low concentrations of large PAH with aliphatic chains might be because of their faster consumption to form thermally more stable products or soot. Chung and Violi (2011) have also reported that aromatics with attached aliphatic chains show considerably faster nucleation rates than the corresponding polycyclic aromatic hydrocarbons of similar mass without any chain.…”

Structure of incipiently sooting ethylene–nitrogen counterflow diffusion flames at high pressures

“…Briefly, once the sample is retrieved from the flame, it is split into two columns with different sensors: the flame ionization detector for CO, CO 2 , and hydrocarbons up to C 2 (a methanizer converts CO and CO 2 to CH 4 for detection by the FID), and MS for aliphatics up to decane and aromatics up to indene. A gaseous calibration is performed with calibrated bottles (Scotty Ò ) for CO, CO 2 , C 2 H 2 , C 2 H 6 , propane, propene, propyne, butane, 1-butene, 1,3-butadiene, and 1,4-pentadiene while calibrated flows are obtained with flow controllers for CH 4 and C 2 H 4 . The MS is calibrated with a liquid mixture of all compounds of interest, atomized with an electrospray in a stream of hot nitrogen that allows vaporization and perfect mixing.…”

“…http://dx.doi.org/10.1016/j.combustflame.2013.11.023 particles of nanometric size. There is general agreement that aggregation of PAH molecules is a likely first step of soot particle nucleation [2][3][4][5][6][7]. Therefore, accurate knowledge of the kinetics of one and two ring aromatic chemistry predating PAH formation is needed.…”