Asphaltene aggregation due to waterflooding (A molecular dynamics study)

TL;DR

This molecular dynamics study investigates how water and brine influence asphaltene aggregation at high reservoir conditions, revealing that water promotes aggregation via hydrogen bonds and salt slightly reduces it.

Contribution

The paper provides new insights into asphaltene-water interactions and aggregation mechanisms under reservoir conditions using detailed MD simulations.

Findings

Water reduces asphaltene solubility in oil.

Hydrogen bonds drive asphaltene aggregation.

Salt in water slightly decreases aggregation tendency.

Abstract

In the present study, we report our findings on various asphaltenes-water interactions at a high reservoir condition (550 K and 200 bar) and the role of water in asphaltene association during the waterflooding process. Molecular dynamics (MD) simulations are performed on oil/water and oil/brine systems. The oil phase is composed of asphaltenes (10 wt%) and o.xylene in which asphaltenes are entirely soluble. Seven different model-asphaltenes with diverse molecular weights, architectures, and heteroatom contents are employed. Interestingly, MD results indicate that asphaltenes become less soluble in oil when water is partially misciblized in the oil phase. All model-asphaltenes containing nitrogen and/or oxygen atoms in their structures are prone to association. The driving force behind asphaltene aggregation is shown to be an asphaltene-water hydrogen bond. The utilization of the brine (3.5 wt% NaCl) instead of pure water induces a slight decrease in asphaltene propensity for aggregation due to salt-in effect. MD results suggest that face-to-face contact is the prominent stacking of asphaltene molecules in their aggregates.