Surfactant-induced wettability reversal on oil-wet calcite surfaces: Experimentation and molecular dynamics simulations with scaled-charges

Hypothesis: Surfactant flooding is the leading approach for reversing the wettability of oil-wet carbonate reservoirs, which is critical for the recovery of the remaining oil. Combination of molecular dynamics (MD) simulations with experiments on simplified model systems can uncover the molecular mechanisms of wettability reversal and identify key molecular properties for systematic design of new, effective chemical formulations for the enhanced oil recovery. Experiments/Simulations: Wettability reversal by a series of surfactant solutions was studied experimentally using contact angle measurements on aged calcite chips, and a novel MD simulation methodology with scaled-charges that provides superior description of the ionic interactions in aqueous solutions. Findings: The MD simulation results were in excellent agreement with the experiments. Cationic surfactants were the most effective in reversing the calcite wettability, resulting in complete detachment of the oil from the surface. Some nonionic surfactants also altered the wettability, but to a lesser degree, while the amphoteric and anionic surfactants had no effect. From the tested cationic surfactants, the double tailed one was the least effective, but the experiments were inconclusive due to its poor solubility. Contributions of specific interactions to the wettability reversal process and implications for the design and optimization of surfactants for the enhanced oil recovery are discussed. (c) 2021 Elsevier Inc. All rights reserved.