Analysis of the errors associated with molecular transport parameters in combustion modeling and their effects on one-dimensional flame simulations

摘要

Recent efforts in quantifying the uncertainty of chemical kinetic mechanisms have raised important questions in the combustion community regarding acceptable agreement between models and experiments. Often, the uncertainty in transport data is either not considered or not quantified when validating kinetic mechanisms. Although different methods have been implemented in which molecular parameters are used to calculate the coefficients of diffusion, viscosity, and thermal conductivity subsequently used in chemical kinetic models, the molecular parameters themselves are subject to experimental uncertainty and thus their effects on combustion simulations should be quantified. For this initial framework, we examine decades of experiments in the literature and use Markov Chain Monte Carlo methods to estimate uncertainties on the collision diameters and well depths of molecules frequently encountered in combustion simulations. We then propagate these uncertainties through simulations of laminar methane-air flames, establishing modeling uncertainties on flame speed due to transport.