Molecular modeling, synthesis and testing of acetaminophen@TiO2 as demulsifier reagent in heavy crude oil emulsion

In this work, TiO2@acethaminophen composite was synthesized and characterized by FT-IR, 1HNMR, FESEM and EDX. The demulsification efficiency of TiO2, Acetaminophen and TiO2@Acetaminophen was evaluated. In heavy crude oil the data revealed that the maximum demulsification efficiency was obtained by TiO2@Acetaminophen (300 ppm) after 10 min. The interfacial tension (IFT) at the crude oil/water (O/W) interface was measured for bulk, Acetaminophen, TiO2 and TiO2@Acetaminophen at 300 ppm. The values of IFT were obtained 20, 19.24, 15.88 and 12.89 mN/m, respectively. According to data, TiO2@Acetaminophen is the best demulsifier in this study. Also, a Density- Functional-Theory (DFT) study was performed in order to determine the electronic effects of interaction between the molecular structure of some compounds in the heavy crude oil with different demulsifiers. Both theoretical and experimental parts show that the TiO2@Acetaminophen a better performance than the other demulsifiers. So, this compound has a very potential to increase oil recovery factor in the emulsion.