Unraveling the Influence of Type and Position Heteroatoms (N, O, S) on Asphaltene Aggregation Patterns
DOI:
https://doi.org/10.15408/jkv.v11i2.44934Keywords:
Asphaltene aggregation, heteroatom, hydrogen bonding, parallel offset, π-π interactionsAbstract
Asphaltenes, the heaviest fraction in petroleum and coal, are composed of polycyclic aromatic hydrocarbons (PAHs) with aliphatic side chains and heteroatoms (N, O, S). Previous studies have shown that these heteroatoms have a significant influence asphaltene aggregation. This study investigates the impact of heteroatom position and type, as well as solvent, on asphaltene aggregation behavior by employing molecular dynamics simulations of modified CA21 asphaltene. Simulations were conducted using GROMACS 2024.3. Analysis of simulation trajectories revealed that in water, all asphaltene models exhibited asphaltene-asphaltene radial distribution functions (RDFs) below 1 nm, indicating predominantly parallel or parallel-offset π-π interactions. In contrast, asphaltenes with an oxygen heteroatom at the end of the aliphatic chain when dissolved in hexane and toluene solvents, displayed unique shape aggregation, attributed to hydrogen bonding between the terminal oxygen atoms. The presence of heteroatoms within the aliphatic chain generally slowed aggregation, with the observed order of aggregation rates being S > N > O.
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