Microscopic Adsorption Behaviors of DTAB on Quartz (101) Face and Their Effects on Wettability

Dodecyltrimethylammonium bromide (DTAB) is a potential collector for quartz separation by flotation. In this study, the adsorption behavior of DTAB on the quartz (101) face and its effect on the microstructure of interfacial water were investigated using molecular dynamics simulations. The results demonstrated that DTAB adsorbed directionally on the surface, with hydrophobic alkyl chains distributed away from the surface. Consequently, water molecules were displaced, and the interaction energy between surface and water was reduced, thereby decreasing hydrophilicity. The DTAB headgroup localized near surface oxygen sites, establishing electrostatic attraction with hydroxyl and deprotonated hydroxyl groups. DTAB molecules displaced water molecules adsorbed on hydroxyl oxygen atoms, along with water molecules in the second and third hydration shells (HSs) of hydroxyl hydrogen atoms. Notably, the deprotonated hydroxyl oxygen atom possessed a higher negative charge than the hydroxyl oxygen atom, thereby enhancing its electrostatic interaction with the DTAB headgroup. Nevertheless, this attraction remained weaker than the hydrogen bond between water molecules and deprotonated hydroxyl groups, explaining the nondisplacement of water molecules from the first two HSs of deprotonated hydroxyl groups. These findings elucidate the adsorption mechanism of DTAB at the quartz/water interface at the molecular level.