| Popis: |
Based on quantum chemical calculations using the DFT density functional theory method (B3LYP theoretical approximation model, basis 3-21G), thermodynamic parameters of the nitrogen-containing compounds reactions in the diesel fractions hydrotreating process at a temperature of 400°C and a pressure of 2MPa were evaluated. The following groups of nitrogen-containing compounds: monoaromatic hydrocarbons position nitrogen atom in the ring, diaromatic hydrocarbons position nitrogen atom in the ring, monosubstituted diaromatic hydrocarbons with the position of the nitrogen atom in the ring, triaromatic hydrocarbons with the position of the nitrogen atom in the ring (acridine, carbazole), alkyl-substituted nitriles, aromatic nitriles, aromatic amines were identified. The probability of reactions was determined, a reaction scheme for the conversion of hydrocarbons was proposed, which can be used to develop a mathematical model of the diesel fractions hydrotreatment process taking into account the conversion of nitrogen-containing compounds. |
