Publication Type |
journal article |
Research Institute |
Institute for Clean and Secure Energy (ICSE) |
Author |
Violi, A.; Sarofim, A. F.; Truong, T. N. |
Title |
Quantum mechanical study of molecular weight growth process by combination of aromatic molecules |
Date |
2001 |
Description |
Formation pathways for high-molecular-mass compound growth are presented, showing why reactions between aromatic moieties are needed to explain recent experimental findings. These reactions are then analyzed by using quantum mechanical density functional methods. A sequence of chemical reactions between aromatic compounds (e.g., phenyl) and compounds containing conjugated double bonds (e.g., acenaphthylene) was studied in detail. The sequence begins with the H-abstraction from acenaphthylene to produce the corresponding radical, which then furnishes higher aromatics through either a two-step radical molecule reaction or a direct radical radical addition to another aromatic radical. Iteration of this mechanism followed by rearrangement of the carbon framework ultimately leads to high-molecular-mass compounds. This sequence can be repeated for the formation of high-molecular-mass compounds. The distinguishing features of the proposed model lie in the chemical specificity of the routes considered. The aromatic radical attacks the double bond of five-membered-ring polycyclic aromatic hydrocarbons. This involves specific compounds that are exceptional soot precursors as they form resonantly stabilized radical intermediates, relieving part of the large strain in the five-membered rings by formation of linear aggregates. |
Type |
Text |
Publisher |
Elsevier Science, Ltd. |
Subject |
molecular weight growth; aromatic molecules; Quantum mechanics; Quantum mechanical study; aromatic moietes. |
Language |
eng |
Bibliographic Citation |
Violi, A., Sarofim, A. F., Truong, T. N. (2001). Quantum mechanical study of molecular weight growth process by combination of aromatic molecules. Combustion and Flame, 126. pp. 1506-1515. |
Relation Has Part |
Combustion and Flame; vol. 126, pp. 1506-1515 (2004) |
Rights Management |
(c)Elsevier Science, Ltd. |
Format Medium |
application/pdf |
Format Extent |
184,215 bytes |
Identifier |
ir-eua/id/1714 |
Source |
DSpace at ICSE |
ARK |
ark:/87278/s6p87b08 |
Setname |
ir_eua |
ID |
212931 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6p87b08 |