Application of uncertainty quantification methods for coal devolatilization kinetics in gasifier modeling

The focus of this research is to study sensitivity of input parameters in terms of chemical reaction kinetics of coal devolatilization using non-intrusive uncertainty quantification (UQ) methods. The effects of heating rate, pressure, and temperature on coal devolatilization have been considered. Variations in coal devolatilization kinetics and product yields were captured via Carbonaceous Chemistry for Computational Modeling (C3M) for operating conditions similar to the transport gasifier using PC Coal Lab (PCCL) kinetic package. Temperature, pressure and heating rate were considered as three input parameters, while the quantities of interest or response variables were mass fractions of CO, CO₂, H₂, tar, H₂O, and CH₄ along with total volatile yield. A direct Monte Carlo-simulation-based approach was employed to perform the UQ analysis. The correlations among the response variables were investigated by computing a correlation matrix that supports the findings of yield of devolatilization reported by various experiments in the literature. Sensitivity study of the input parameters was analyzed by using the Sobol Total Indices methodology implemented in PSUADE, an open source UQ toolbox. These findings clearly demonstrate the pronounced effect of temperature on coal devolatilization product yields, and hence will be considered as a key parameter in future studies. The preliminary study presented in this paper paves a path for incorporating uncertainty caused by chemical reaction kinetics in computational fluid dynamics based modeling of coal gasifier systems and scale-up studies.