Application of robust machine learning methods to modeling hydrogen solubility in hydrocarbon fuels

Abstract Having accurate information about the hydrogen solubility in hydrocarbon fuels and feedstocks is very important in petroleum refineries and coal processing plants. In the present work, extreme gradient boosting (XGBoost), multi-layer perceptron (MLP) trained with Levenberg–Marquardt (LM) algorithm, adaptive boosting support vector regression (AdaBoost−SVR), and a memory-efficient gradient boosting tree system on adaptive compact distributions (LiteMORT) as four novel machine learning methods were used for estimating the hydrogen solubility in hydrocarbon fuels. To achieve this goal, a database containing 445 experimental data of hydrogen solubilities in 17 various hydrocarbon fuels/feedstocks was collected in wide-spread ranges of operating pressures and temperatures. These hydrocarbon fuels include petroleum fractions, refinery products, coal liquids, bitumen, and shale oil. Input parameters of the models are temperature and pressure along with density at 20 °C, molecular weight, and weight percentage of carbon (C) and hydrogen (H) of hydrocarbon fuels. XGBoost showed the highest accuracy compared to the other models with an overall mean absolute percent relative error of 1.41% and coefficient of determination (R2) of 0.9998. Also, seven equations of state (EOSs) were used to predict hydrogen solubilities in hydrocarbon fuels. The 2- and 3-parameter Soave-Redlich-Kwong EOS rendered the best estimates for hydrogen solubilities among the EOSs. Moreover, sensitivity analysis indicated that pressure owns the highest influence on hydrogen solubilities in hydrocarbon fuels and then temperature and hydrogen weight percent of the hydrocarbon fuels are ranked, respectively. Finally, Leverage approach results exhibited that the XGBoost model could be well trusted to estimate the hydrogen solubility in hydrocarbon fuels.