Molecular Dynamics Computational Study of Sustainable Green Surfactant for Application in Chemical Enhanced Oil Recovery.

Green surfactant (GS) flooding, an environmentally friendly chemical Enhanced Oil Recovery (cEOR) method, is explored in this molecular dynamics (MD) simulation study. This study evaluates the ability of ()-2-dodecanamido-aminobutanedioic as a GS for cEOR, assessing its performance with hexane (C6), dodecane (C12), and eicosane (C20) as representative oils. In the case of the bulk system, a comprehensive molecular-level investigation provides structural details such as the radial distribution function, solvent-accessible surface area, GS adsorption dynamics, diffusivity, and emulsion stability of the GS, oil, and water systems. Also the impact of the three distinct oils on interfacial tension was examined in the existence of GS molecules. The findings reveal rapid GS molecule aggregation and adsorption on oil droplets, with various impacts on emulsion stability depending on the oil type. Additionally, GS enhances the aggregation of heavy C20 oil molecules in a water medium. The study demonstrates GS's role as an effective emulsifier, facilitating oil droplet recovery, with electrostatic interactions governing micelle formation and van der Waals interactions influencing oil droplet emulsification. These results align with prior experimental data, affirming GS's promising application potential in cEOR while prioritizing environmental sustainability.