Accession Number : ADA637528


Title :   A NIST Kinetic Data Base for PAH Reaction and Soot Particle Inception During Combusion


Descriptive Note : Final rept. 01 Jan 2001-31 Dec 2007


Corporate Author : NATIONAL INST OF STANDARDS AND TECHNOLOGY GAITHERSBURG MD


Personal Author(s) : Tsang, Wing ; Manzello, Samuel ; Stroud, Collen ; Donovan, Michael ; Babushok, Valeri ; Smyth, Kermit ; Frayne, Charles ; Lehnert, David ; McGivern, Sean ; Stouffer, Scott ; Katta, Vishwanath R


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a637528.pdf


Report Date : Dec 2007


Pagination or Media Count : 172


Abstract : A gas-phase chemical kinetics database was developed that describes the transformation of fuel molecules to their desired end products of carbon dioxide and water, as well as to the undesired polycyclic aromatic hydrocarbons (PAH), and a quantitative soot particle inception model based on experiments was developed. Surrogate real fuel molecules studied included heptane as a representative of the aliphatic constituents of real fuel and butylbenzene as a representative of the aromatic component. Existing data was compiled, evaluated and updated using NIST CHEMRATE, a user friendly reaction rate theory program, to determine which kinetic rates would be measured. Rates for fuel cracking and reactions involving PAH with three or fewer rings using a shock tube were identified. A particle inception model was developed based on experiments performed in diffusion flames and in a well-stirred reactor.


Descriptors :   *AROMATIC HYDROCARBONS , *HEPTANES , *POLYCYCLIC COMPOUNDS , AROMATIC COMPOUNDS , COMBUSTION , DATA BASES , REACTION KINETICS


Subject Categories : Organic Chemistry
      Physical Chemistry
      Combustion and Ignition


Distribution Statement : APPROVED FOR PUBLIC RELEASE