Effects of heteroatom and aliphatic chains of asphaltene molecules on their aggregation properties in aromatics Solvents: A molecular dynamics simulation study

The aggregation of N9 asphaltene molecules in aromatic solvents were investigated using molecular dynamics simulation at ambient temperature and pressure. The simulation results show that N9 asphaltene molecules have tendency to aggregate and be close to each other due to OH groups and pi-stacking interactions between their carbon rings. The N9 asphaltene molecules behave differently in these aromatic solvents, as in phenols, they are completely soluble, and in isopropylbenzene, they approach each other. This investigation's results confirm the molecular structure influence of poly aromatic compounds, heteroatoms and aliphatic chains on their aggregation mechanism.

Automated summary

The investigation focused on the aggregation of N9 asphaltene molecules in aromatic solvents, revealing that their tendency to aggregate is influenced by the OH groups and pi-stacking interactions between carbon rings. The behavior of N9 asphaltene molecules varies in different aromatic solvents, with complete solubility in phenols and closer proximity in isopropylbenzene. The results confirm the impact of molecular structure, including poly aromatic compounds, heteroatoms, and aliphatic chains, on the aggregation mechanism.