1. Experimental and Theoretical Study on Supramolecular Ionic Liquid (IL)-Asphaltene Complex Interactions and Their Effects on the Flow Properties of Heavy Crude Oils
- Author
-
José Manuel Martínez-Magadán, A. D. Miranda, Raiza Hernandez-Bravo, and J. M. Dominguez
- Subjects
Supramolecular chemistry ,Aromaticity ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Surface tension ,chemistry.chemical_compound ,Viscosity ,Molecular dynamics ,chemistry ,Chemical physics ,Ionic liquid ,Materials Chemistry ,Physical and Theoretical Chemistry ,0210 nano-technology ,Dispersion (chemistry) ,Asphaltene - Abstract
A combined study for understanding the molecular interactions of asphaltenes with molecular species such as ionic liquids (ILs) comprised experimental measurements and computational numerical simulation calculations, using density-functional theory (DFT) with dispersion corrections, molecular dynamics (MD) calculations, and experimental rheological characterization of the heavy crude oils (HCOs), before and after doping with ILs, respectively. The main results show that ILs influence the asphaltenic dimer association by forming supramolecular complexes that modify the properties of crude oils such as viscosity and interfacial tension. The IL–cation and asphaltene−π ligand molecular interactions seem to dominate the interactions between ionic liquids and asphaltenes, where ILs’ high aromaticity index induces a strong interaction with the aromatic hard core of asphaltenes.
- Published
- 2018