Comparative sensitivity analysis of transport properties and reaction rate coefficients

摘要: Transport properties of chemical species are required for many combustion models. A sensitivity analysis is conducted to assess the significance transport and their underlying molecular parameterizations atmospheric pressure premixed laminar flames three different fuels two approaches property calculations. The performed at both macroscopic level Arrhenius A-factors coefficients as well scale. First- second-order sensitivities reactant, intermediate, product concentrations, temperature, flame velocity were calculated with respect various parameters, all within mixture approximation using ADIFOR 2.0, a software package that supports exact differentiation. Parameters considered binary diffusion coefficients, pure thermal conductivity ratios. more fundamental parameters: collision diameters, depths, dipole moments, polarizabilities, rotational relaxation numbers also considered. Influential found be important in modeling influential reaction rates, should taken into account when building mechanisms. parameter importance was vary according independent variable being type. Magnitudes appear influenced by parameters than approach used compute properties. number significant increases progression: velocity, reactant species, intermediate radical species. Many dependent variables have conductivities N2, O2, fuel. At level, large diameters several observed, but although observed less rare. Large not number, moment, or polarizability. Second-order variables. © 2005 Wiley Periodicals, Inc. Int J Chem Kinet 37: 538–553,