Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics

The study of the behavior of asphaltenes in solution has focused on their tendency to form aggregates and less importance has been given to describing and understanding what allows the formation of asphaltene aggregates that remain stably dispersed. Using molecular dynamics simulations, we calculated that the dipole moment of models for asphaltene aggregate tends to zero when the number of molecules in the aggregate tends to large values. In other words, such dipole moment cancellation would be an important contributor to the dispersion of these aggregates.

Automated summary

The study reveals that not only the tendency of asphaltene to form aggregates but also the factors allowing the stable dispersion of asphaltene aggregates are important. Molecular dynamics simulations suggest that the dipole moment of asphaltene aggregate models tends to zero when the number of molecules in the aggregate is large, contributing significantly to the dispersion of these aggregates.