The Alkalescence Effect on the Acid-removal Rate of Imidazole and Its Derivatives: A DFT and Ab Initio Study

摘要

The molecular structure modeling of imidazole and its derivatives were calculated by ab initio method, The charge distribution of the optimal configuration was obtained. It showed that the optimal molecular structures of imidazole and its derivatives were reasonable. According to the calculations of the molecular charge distribution, the alkalescence order of imidazole and its derivatives is 2-methylimidazole > 4-methylimidazole > 2-ethylimidazole > imidazole > 1-methylimidazole. The pH value in aqueous solution and the deacidification capacity to high-acidic crude oil at certain conditions of the various substances were determined further through experiments. It was found that the aqueous solution pH and the acid-removal rate increased with the alkalescence of imidazole and its derivatives becoming stronger.