The Calculation of Both Electrostatic and Van der Waals Effects to Probe the Efficiency of Solvent Extraction of Heterocyclic Aromatics from Heavy Oil

Due to the complex composition and similar structure, the extraction denitrification of aromatic rich oil is faced with the contradiction problem of denitrification efficiency and aromatic loss which cannot be efficiently solved by experiments. However, the complex interactions involved can be analyzed from the perspective of calculation, and the prediction criteria and methods are proposed. Based on rigorous density functional theory calculation data, Simple models based on electrostatic potential (ESP) and Van der Waals potential (VdWP)‐based calculations were established and validated. The twofold model provided the best prediction for interactions between extractants and nitrogen compounds and between extractants and aromatics, which determines denitrification efficiency and aromatic loss, respectively, due to the most complete description of both electrostatic and VdW force. This provides a powerful tool for evaluating the non‐covalent interactions and thence tuning the efficiency of the separation process. Thus, high denitrification efficiency (43.2~66.3 %) and moderate aromatic loss (1.7~4.4 %) were obtained using screened deep eutectic solvents (DESs). This ideal observation provided the potential for mild hydrodesulfurization and manufacture of high‐grade carbon materials. To resolve the contradiction between denitrification efficiency and polycyclic aromatic hydrocarbon (PAH) loss due to complex interactions, a combined model is proposed to evaluate the extraction performance in experiments. It is essential for the preparation of low nitrogen feedstock for a wide range of carbon materials.