Skip to Main content Skip to Navigation
Journal articles

Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior

Abstract : This paper addresses molecular dynamic simulations to correlate the aggregation properties of asphaltenes, their molecular structure and the concentration of these solvents. We show that the formation of the nanoaggregate depends, primarily, on the size of the conjugated core and on the eventual presence of polar groups capable of forming H-bonds. Heteroatoms on the conjugated core do not change their shape or type of aggregation but may induce stronger π−π interactions. The macroaggregation formation depends upon the length of the lateral chains of asphaltenes and also on the presence of polar groups at its end. Moreover, n-heptane and water may interact selectively with asphaltenes in function of their molecular architecture. Given this fact and the aggregation behavior observed, we advocate toward the assumption that a colloidal behavior of asphaltenes might be a particular case of a more general model, based on a supramolecular description.
Document type :
Journal articles
Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02172587
Contributor : Brice Bouyssiere <>
Submitted on : Monday, January 18, 2021 - 3:54:36 PM
Last modification on : Tuesday, February 2, 2021 - 2:58:06 PM

File

SantosSilva2019_Article_Asphal...
Publication funded by an institution

Identifiers

Collections

Citation

Hugo Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior. Petroleum Science and Technology, Taylor & Francis, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩. ⟨hal-02172587⟩

Share

Metrics

Record views

98

Files downloads

5