Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms

In this paper the aggregation of asphaltenes is studied for two asphaltene molecule families, namely, PA3 and CA22 analogues, on the basis of the work of Schuler et al. (J. Am. Chem. Soc., 2015, 137, 9870). The chemical characteristics of these molecules were screened by changing the heteroatoms on the backbone and the lateral chain-ends. These molecules were mixed together with different relative concentrations, and for the first time, the aggregation of different asphaltenes was determined using molecular dynamics simulations (MDS). The results show that the interaction energies vary for different heteroatom arrangement within a given structure and depend on the type of asphaltene. Moreover, we showed that the chain-ends have a crucial role on this phenomenon.