Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways

A detailed kinetic modeling study of aromatics formation in laminar premixed acetylene and ethylene flames

Kinetic modeling of soot formation with detailed chemistry and physics: laminar premixed flames of C2 hydrocarbons

A detailed kinetic mechanism has been developed to simulate the combustion of H2/O2 mixtures, over a wide range of temperatures, pressures, and equivalence ratios. Over the series of experiments numerically investigated, the temperature ranged from 298 to 2700 K, the pressure from 0.05 to 87 atm, and the equivalence ratios from 0.2 to 6.

Ignition delay times, flame speeds, and species composition data provide for a stringent test of the chemical kinetic mechanism, all of which are simulated in the current study with varying success. A sensitivity analysis was carried out to determine which reactions were dominating the H2/O2 system at particular conditions of pressure, temperature, and fuel/oxygen/diluent ratios. Overall, good agreement was observed between the model and the wide range of experiments simulated. © 2004 Wiley Periodicals, Inc. Int J Chem Kinet 36: 603–622, 2004

/pdf/a-comprehensive-modeling-study-of-hydrogen-oxidation-4urakgs38l.pdf

A comprehensive modeling study of hydrogen oxidation

http://staff.mechmining.uq.edu.au/klimenko/pub/pdf/Prog_Energy_Combust_Sci_1999_p.pdf

Conditional moment closure for turbulent combustion

This report documents a Fortran computer program that computes species and temperature profiles in steady-state burner-stabilized and freely propagating premixed laminar flames. The program accounts for finite rate chemical kinetics and multicomponent molecular transport. After stating the appropriate governing equations and boundary conditions, we discuss the finite difference discretization and the Newton method for solving the boundary value problem. Global convergence of this algorithm is aided by invoking time integration procedures when the Newton method has convergence difficulties. The program runs in conjunction with preprocessors for the chemical reaction mechanism and the transport properties. Transport property formulations include the option of using multicomponent or mixtureaveraged formulas for molecular diffusion. Discussion of two example problems illustrates many of the program's capabilities.

M. D. Smooke

Papers

PREMIX :A F ORTRAN Program for Modeling Steady Laminar One-Dimensional Premixed Flames