Molecular Dynamics Simulation of Structural Relaxation of Asphaltene Aggregates

For asphaltene obtained from vacuum residue of Khafji crude oil, the energy-minimum conformation calculated by molecular mechanics–dynamics simulations showed that aggregated structures of asphaltene molecules through noncovalent interactions are more stable. Changes induced in aggregated structures by pretreatment with solvents were investigated using molecular dynamics calculations. The simulation showed that in quinolin at 573 K, some staking interactions could be disrupted, while, in 1-methylnaphthalene it was not observed. Autoclave experiments showed that the coke yield after pyrolysis at 713 K was decreased when the asphaltene was pretreated with quinoline at 573 K for 1 h, compared to the yield without the pretreatment. While, in the case of pretreatment in 1-methylnaphthalene, the coke yield did not change significantly. The simulation's results above can be related to the difference in coke yield between two solvents; in quinoline some aromatic–aromatic stacking interactions could be disrupted and mobility of molecules was increased. This resulted in prevention of the asphaltenes from polymerizing, as in condensation reactions among aromatic rings. Consequently, the coke yield after the pretreatment with quinoline was decreased.