Structural Transitions of Anionic, Cationic, and Nonionic Surfactant Solutions Confined between Amorphous SiO₂ Slabs: Molecular Dynamics Simulations

Abstract

Adsorption of surfactants of a different nature on solid surfaces has found remarkable enthusiasm in many industrial processes such as enhanced oil recovery, detergency, solubilization, and flocculation/dispersion. Surfactants can interact with solid slabs and alter their surface charge and hydrophobicity, which are essential in interfacial phenomena. Interestingly, the surface charges of amorphous materials are thoroughly different from crystalline materials due to the disordered distribution of surface atoms. Therefore, we performed molecular dynamics simulations to examine the interactions of surfactant solutions with SiO 2 surface in detail. To this aim, aqueous solutions of various surfactants were confined between two amorphous SiO 2 walls, which were 10 nm apart. The results indicate that the structure of the amorphous solid surfaces is changed substantially due to their interactions with surfactant solutions. The simulation results indicate the presence of the nonionic surfactant aggregates in the bulk solvent, while ionic surfactants without branching, such as SDS, form aggregates that adsorb on the SiO 2 surface. The interactions of the confined surfactants with glassy SiO 2 slabs change the structure of the surface layer and consequently alter the surface charge density during the simulation, which leads to the separation of cationic and anionic parts of the confined surfactants in the vicinity of amorphous SiO 2 slabs.

A Novel Bipolar Surfactant, BETX, for Selective Flotation of Chalcopyrite: Folding-Synergistic Mechanism Based on Intramolecular Weak Interactions

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Effect of quaternary ammonium surfactants on biomembranes using molecular dynamics simulation

“…In our previous work, we conducted molecular dynamics simulations to thoroughly investigate the interactions between surfactant solutions and solid surfaces. 5 QACs in wastewater originate from both industrial and residential/commercial sources, making signicant contributions to their presence. 6 Recent environmental assessments have revealed frequent detections of QACs in surface waters across Europe, Asia, and North America.…”

“…In our previous work, we conducted molecular dynamics simulations to thoroughly investigate the interactions between surfactant solutions and solid surfaces. 5…”