Effect of the bare and functionalized single-wall carbon nanotubes on inhibition of asphaltene molecules aggregation: A molecular dynamic simulation

A comprehensive study has been carried out by utilizing the molecular dynamics technique in order to investigate the behavior of the N-(1-hexylheptyl)-N'-(2-phenylpropanoicacid)-perylene-3,4,9,10-tetracarbox-ylicbisimide (PAP) molecules in the n-heptane/toluene solution as well as the role of the bare and functionalized single-wall carbon nanotubes (SWCNTs) with the carboxyl groups (-COOH) on the aggregation of PAP molecules. It was found that the CNTs benefit two mechanism of steric hindrance and adsorbing the PAP molecules to suppress the affinity of PAP molecules to association. The results ascertain that the constant amount of the carboxyl groups acts more efficiently in restricting the growth of aggregate size if they are distributed on the surface of a larger CNT. Both of the increased nonbonding interactions between the functionalized CNTs and the PAP molecules, and the number of formed hydrogen bonds between them clearly proved the efficiency of the -COOH groups in improving the stability of PAP molecules. The strength of the adsorption free energies revealed that the PAP molecule shows more tendency to be adsorbed on the surface of CNT modified with carboxyl groups. Increasing the dosage of the -COOH groups on the surface of the CNTs with constant dimension causes an increment in the PAP molecules' solvent accessible surface area (SASA) value, indicating enhanced stability of the PAP molecules. Finally, the results would facilitate future studies on manipulating the asphaltene precipitation in the oil industry.