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

Orlando Villegas (1) , Germain Salvato Vallverdu (1) , Brice Bouyssière (1) , Socrates Acevedo (2) , Jimmy Castillo (2) , Isabelle Baraille (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 UCV, Facultad de Ciencias

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.

Mots clés: Asphaltene aggregation; Asphaltene dipolar moment; Asphaltene molecular dynamics simulation

Domaines: Chimie théorique et/ou physique

Orlando Villegas, Germain Salvato Vallverdu, Brice Bouyssière, Socrates Acevedo, Jimmy Castillo, et al.. Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics. Fuel, 2022, 334, pp.126472. ⟨10.1016/j.fuel.2022.126472⟩. ⟨hal-03872557⟩