Hydrogen solubility prediction for diesel molecules based on a modified Henry equation

Diesel hydrotreatment removes heteroatoms and polycyclic aromatics in diesel in the presence of high-pressure hydrogen gas. The hydrogen solubility is the basis for hydrogen consumption prediction and process design/optimization. In the presented study, we established a method to predict the hydrogen solubility of diesel molecules and mixture. A modified Henry equation was proposed to illustrate the hydrogen solubility variation among the temperature and pressure. The parameters of the modified Henry equation for typical molecules were regressed from literature data. Then we established an empirical correlation between the parameter and the structure and property of molecules. The method was then combined with a molecular-level compositional model to accurately predict the hydrogen solubility in diesel, illustrating the validity of the method.