A NIST Kinetic Data Base for PAH Reaction and Soot Particle Inception During Combusion
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 2007
- Accession Number
- ADA637528
Entities
People
- Charles Frayne
- Collen Stroud
- David Lehnert
- Kermit Smyth
- Michael Donovan
- Samuel Manzello
- Scott Stouffer
- Sean Mcgivern
- Valeri Babushok
- Vishwanath R. Katta
- Wing Tsang
Organizations
- National Institute of Standards and Technology