Combustion Research

Massachusetts Institute of Technology
Department of Chemical Engineering
under the supervision of
Professor Jack B. Howard

Kinetics Models and Data Used in Calculations

Marr PAH Model Used in Conjunction with Experimental Soot Data
Super critical water oxidation model of Dinaro

Kinetic Modeling of Premixed Flames

Modeling of acetylene, ethylene and benzene combustion in laminar premixed low-pressure flames (Formation and Consumption of Single-Ring Aromatic Hydrocarbons and Their Precursors in Premixed Acetylene, Ethylene and Benzene Flame by Henning Richter and Jack B. Howard, published in Physical Chemistry Chemical Physics, see below): The mechanism has been applied successfully to rich acetylene, ethylene and benzene flames, a lean ethylene flame and a stoichiometric methane flame. The formation of polycyclic aromatic hydrocarbons (PAH) containing up to three condensed rings is included. Details fo PAH formation and depletion will be described in a future publication. The reaction mechanism and sets of thermodynamic property and transport data can be downloaded below. Comments (including critical ones!) are very welcome and should be addressed to Henning Richter (

Reaction mechanism in Chemkin format
Thermodynamic properties in Chemkin format
Transport data in Chemkin format

Detailed Modeling of Soot Formation

A detailed kinetic model describing the formation of soot particles with diameters of up to .70 nm has been developed. The previously published kinetic network, tested for premixed benzene, acetylene and ethylene flames (Phys. Chem. Chem. Phys., 2002, 4, 2038-2055. see below), has been extended. The reaction mechanism is provided below for low-pressure and atmospheric pressure conditions taking into account pressure dependence of chemically activated reactions. (Acknowledgement and Disclaimer: This material is based upon work supported by the National Science Foundation under Grant No. 0123345. Any opinions, findings, conclusions, and recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation.)

This soot model is considered to be not published at the current stage and has been used for the following papers submitted to the 30th International Symposium on Combustion

a) The model is discussed in detail in: "Detailed Modeling of PAH and Soot Formation in a Laminar Premixed Benzene/Oxygen/Argon Low-Pressure flame" by Henning Richter, Silvia Granata, William H. Green and Jack B. Howard (low-pressure version of the model).

b) The predictive capability of the atmospheric pressure version of the model has been tested and used for reaction pathway analysis in: "PAH Formation in a Premixed Fuel-Rich Atmospheric Pressure Flat Ethylbenzene Flame" by Ali Ergut, Silvia Granata, Jude Jordan, Joel Carlson, Jack B. Howard, Henning Richter and Yiannis A. Levendis.

The manuscripts refer to the present webpage and this link is intended to assist the review process. Mechanisms, thermodynamic and transport data are given in Chemkin format.

   Atmospheric pressure soot model
   Low pressure soot model
   Thermodynamic data
   Transport data

Physcial Chemistry Chemical Physics paper

Formation and conusmption of single-ring aromatic hydrocarbons and their precursors in premixed acetylene, ethylene and benzene flames
   by Henning Richter and Jack Howard
   Electronic Supplementary Information - Table II
   Electronic Supplementary Information - Table III
   Reaction mechanism
   Thermodynamic property data
   Transport data

Combustion and Flame paper

Investigation of stoichiometric methane/air/benzene (1.5%) and methane/air low pressuer flames
   by Laurent Dupont, Abderrahman El Bakali, Jean-Francois Pauwels, Isabelle Da Costa, Philippe Meunier, and Henning Richter

Papers published at the Twenty-Eighth International Symposium on Combustion

Analysis of an Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water
    by Joanna Dinaro, Jack Howard, William Green, Jefferson Tester, and Joseph Bozelli

Synthesis of Fullerenes and Fullerenic Nanostructures in a Low Pressure Benzene/Oxygen Diffusion Flame
   by Peter Hebgen, Anish Goel, Jack Howard, Lenore Rainey, and John Vander Sande

Analysis of Soot Surface Growth Pathways using Published Plug-Flow Reactor Data with New Particle Size Distribution Measurements and Published Premixed Flame Data
   by David Kronholm and Jack Howard

Formation of Polycyclic Aromatic Hydrocarbons and their Radicals in a Nearly Sooting Premixed Benzene Flame
   by Henning Richter, Timothy Benish, Oleg Mazyar, William Green and Jack Howard

Extended Abstract for Third International Conference on Carbon Black

Combustion Synthesis of Fullerenes and Fullerenic Nanostructures
   by Peter Hebgen, Anish Goel, Lenore Rainey, John Vander Sande, and Jack Howard

Papers published in Carbon

Combustion Synthesis of Fullerenes and Fullerenic Nanostructures (2002)
   by Anish Goel, Peter Hebgen, John Vander Sande, and Jack Howard

Reaction rate coefficient of fullerene (C60) consumption by soot (2003)
   by Anish Goel and Jack Howard

Size Analysis of Single Fullerene Molecules by Electron Microscopy (2004)
   by Anish Goel, Jack Howard, and John Vander Sande

Fullerenes (left), Radical Scavenging (right)

  • Dr. Henning Richter (

  • Recent Group Members
  • Quico Ayala (
  • Dr. Timothy Benish
  • Gerardo Ferreiro (
  • Dr. Anish Goel (
  • Dr. William J. Grieco (
  • Isidro Griful (
  • Dr. Peter Hebgen (
  • Dr. Murray Height (
  • Dr. David F. Kronholm (
  • Stephen Lasher (
  • Thilo Lehre (
  • Dr. Carsten Steffin (
  • Dr. Ning Xie

    Organizations of Interest

    Center for Environmental Health Sciences (CEHS)
    The Combustion Institute
    Combustion and Flame
    National Energy Research Scientific Computing Center (NERSC)
    National Institute of Standards and Technology
    Reaction Design
    Sandia National Laboratory

    This site maintained by anish.