Development of laminar burning velocity prediction model and correlation of iso-octane air mixtures using artificial neural network

Abstract

Surrogate fuels provide an economical alternative for forecasting the combustion properties of transportation fuels like diesel, gasoline, and kerosene. Iso-octane (2,2,4-trimethylpentane), a primary reference fuel for gasoline, is extensively used as a surrogate component. This study utilizes a Feed-Forward Artificial Neural Network (FFANN) with back-propagation (BP) to predict the laminar burning velocity (LBV) of iso-octane/air mixtures. The ANN model was developed using a dataset of 6339 data points, including 3788 experimental data points from literature since 2004 and 2551 simulation data points from reduced kinetic reaction mechanism (RKM) CHEMKIN simulations. The grid search cross-validation (CV) method was employed to optimize the ANN hyperparameters. Implemented in Python using Keras, the ANN model addresses research gaps by forecasting LBV for hydrocarbons beyond n-heptane and modelling LBV under conditions reflective of actual engine operations. Unlike prior studies, we optimized various ML models, their complexity, size, and hyperparameters to achieve high prediction accuracy. We also integrated a hybrid model combining Particle Swarm Optimization (PSO) with Genetic Algorithms (GA) for hyperparameter optimization, ensuring efficient configuration of the ANN. The constructed ANN model was compared to other ML models, including generalized linear regression (GLR), support vector machine (SVM), random forest (RF), and XGBoost regression. For the testing set (20 % of the total dataset), the ANN model outperformed all other ML models and empirical correlations, achieving a coefficient of determination (R2) of 0.9903, root mean square error (RMSE) of 1.911, and mean absolute error (MAE) of 1.206. Optimizing the ANN model with PSO further enhanced prediction accuracy, achieving a correlation coefficient of 0.9973 and a reduced mean absolute error of 0.753. To evaluate the ANN model's predictive ability, a reduced mechanism from the Lawrence Livermore National Laboratory (LLNL) was used. Compared to the LLNL RKM, the ANN predicted values showed lower percentage deviation from experimental data. Additionally, computation cost comparisons revealed that while RKM simulations in CHEMKIN took 244.2 s per case, the PSO-optimized ANN model required only 900 s for 150 cases. A 16-term correlation for laminar burning velocity (LBV) was derived from ANN predictions, serving as a practical tool to predict LBV based on pressure, temperature, and equivalence ratio. Unlike existing literature correlations, this newly developed correlation is valid across a wide range of operating conditions, offering a fundamental database for real-time combustion applications.