Identification of pathways for polyaromatic growth using molecular dynamics

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Publication Type Journal Article
School or College College of Science
Department Chemistry
Program Center for the Simulation of Accidental Fires and Explosions (C-SAFE)
Creator Voth, Gregory Alan; Sarofim, Adel F.
Other Author Violi, A.; Cuma, M.
Title Identification of pathways for polyaromatic growth using molecular dynamics
Date 2004
Description Reaction pathways for polyaromatic growth in combustion environments are explored theoretically using molecular dynamic techniques. The reaction systems considered include cyclization reactions that involve H atom migration. Specifically we examine the absorption of acetylene on an aromatic ring radical. The Parallel Replica method for accelerating Molecular Dynamics calculations is used to screen reaction pathways. The information obtained through the use of Molecular Dynamics runs are then analyzed with quantum chemical methods and thermodynamic data for the key compounds.
Type Text
Publisher Combustion Institute
First Page 16
Last Page 19
Language eng
Bibliographic Citation Violi, A., Cuma, M., Voth, G. A., & Sarofim, A. F. (2004). Identification of pathways for polyaromatic growth using molecular dynamics. Third Joint Meeting of the U.S. Sections of the Combustion Institute, Chicago, Illinois, March 16-19.
Rights Management (c)Combustion Institute
Format Medium application/pdf
Format Extent 581,491 bytes
Identifier ir-main,7163
ARK ark:/87278/s6377sx4
Setname ir_uspace
ID 703704
Reference URL https://collections.lib.utah.edu/ark:/87278/s6377sx4
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