An indirect approach to optimize the reaction rates of thermal NO formation for diesel engines

Abstract

With stringent emission regulations, it has become more important for modern diesel engine manufacturers to accurately predict engine-out nitrogen oxide (NOx) emissions across a wide range of operating conditions. Thermal NO is the major source of engine-out NOx in modern diesel engines. For thermal NO formation, several earlier studies have recommended the forward and reverse reaction rate coefficients of the rate-limiting reaction (O + N2⇌ NO + N). However, due to deficiencies in sub-models and inadequacies of reduced chemical mechanisms to represent diesel combustion, these recommended values more often than not need to be adjusted in reduced order combustion models to accurately predict engine-out NOx. Hence, in this work a systematic and computationally efficient approach has been proposed to streamline the process of determining the optimum reaction rate coefficients. To develop the optimization approach, four different production diesel engines with different operating conditions in terms of speed, load, and exhaust-gas recirculation have been considered. Numerical simulations have been performed using a detailed zero-dimensional velocity-composition-frequency transported probability density function (0D-VCF-tPDF) model that uses hundreds of notional particles to capture in-cylinder stratification. Four different combinations of hydrocarbon and NOx chemical mechanisms were used to represent chemistry. It was found that for the rate-limiting reaction, the pre-exponent factors (Af1,Ar1) and activation energies (EA,f1,EA,r1) of the forward and reverse reaction rates follow a linear band in Af1−EA,f1 and Ar1−EA,r1 space where predicted engine-out NOx match the measured values closely. By encompassing such bands from different engines and considering constraints on activation energies, a reduced search domain of pre-exponent factors and activation energies was constructed that is expected to be applicable to any diesel engine. Eventually, computationally efficient three-line and one-line search approaches were proposed to determine the optimum values of the pre-exponent factors and activation energies that led to a minimum error between measured and predicted engine-out NOx. Finally, these three-line and one-line NOx optimization approaches were applied to a fifth production diesel engine for which the 0D-VCF-tPDF model showed a very good predictive performance in terms of predicting peak pressure, 50% burn rate, and engine-out NOx when compared to measured and 3D-CFD values.