Study of Asphaltene Behavior with N6 Structure in Aromatic Solvents by Molecular Dynamics Simulation

The asphaltene molecules play a very important role in the crude oil for the exteraction of oil from oil reservoirs. Therefore, in this study, the aggregation and deposition of asphaltene N6 in aromatic solvents such as cyclohexane, benzene, toluene, chlorobenzene and bromobenzene were investigated by using molecular dynamics simulation at room temperature and pressure. In addition, physical properties such as density and solubility parameter for N6 asphaltene and pure solvents were calculated and compared with experimental data. There is a good agreement between the simulation results and experimental data. In addition, the behavior of asphaltene molecules was studied for pure and soluble in aromatic solvents conditions. The results show that the asphaltene molecules aggregate due to π-π bonds between the aromatic rings in the structure of them. Finally, the simulation results indicate that the asphaltene molecules are soluble in chlorobenzene better than other solvents, and also it is better than toluene solvent.