Mechanistic Study of Wettability Changes on Calcite by Molecules Containing a Polar Hydroxyl Functional Group and Nonpolar Benzene Rings

• DOI: 10.1021/acs.langmuir.8b03666
• Publication Date: 2019-01-25T19:20:55Z
• Authors: Sooyeon Kim; Maria C. Marcano; Udo Becker
• Keywords: Asphaltene; Functional group

Oil extraction efficiency strongly depends on the wettability status (oil- vs water-wet) of reservoir rocks during oil recovery. Aromatic compounds with polar functional groups in crude have a significant influence binding hydrophobic molecules to mineral surfaces. Most these are asphaltene fraction oil. This study focuses hydroxyl group, an identified group asphaltenes, understand how interactions between asphaltenes and surfaces begin. Phenol 1-naphthol used as surrogates model simplest version asphaltenes. Adsorption calcite {101̅4} surface is described using static quantum-mechanical density theory (DFT) calculations classical molecular dynamics (MD) simulations. DFT indicate that adsorption phenol occurs preferentially their step edges. 1-Naphthol adsorbs more than phenol, different geometries due larger part 1-naphthol. MD simulations show can behave agent separate from water phase bind water/oil mixture. In presence partial separation incomplete lining at boundary observed after 0.2 ns. After 1 ns, perfect complete observed, becomes oil-wet. enclose decane water–decane preventing repelling facilitate further accumulation hydrocarbons near surface, rendering indicates be good proxies for components oil, they designing experiments test pH, salinity, temperature dependence improve