Density Functional Theory Investigation of the Contributions of π−π Stacking and Hydrogen Bonding with Water to the Supramolecular Aggregation Interactions of Model Asphaltene Heterocyclic Compounds
Milena D. Lessa,
Stanislav R. Stoyanov,
José Walkimar M. Carneiro
et al.
Abstract:A complex supramolecular process involving electrostatic and dispersion interactions, asphaltene aggregation is associated with detrimental petroleum deposition and scaling that pose challenges to petroleum recovery, transportation, and upgrading. The density functional ωB97X-D with a dispersion correction was employed to investigate supramolecular aggregates incorporating heterocycles dimers with 0, 1, 2, and 3 water molecules forming a stabilizing bridge connecting the monomers. The homodimers of seven heter… Show more
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