Electrically enhanced activity of cationic surfactant for the bubble surface modification of solvent sublation to remove acetaminophen from water

Abstract

In this article, the molecular dynamics (MD) calculation was carried out to investigate the influence of electric field (EF) on the adsorption of cationic surfactant Dodecyl Trimethyl Ammonium Chloride (DTAC) at the phase interface of bubble and the interaction between acetaminophen (APAP) and DTAC. The main components’ structural parameters, interaction energy, PMF, surface tension of gas–liquid interface and density distribution of marker atoms in DTAC molecules were analyzed. The results show that EF can weaken the restriction of water molecules on DTAC and acetaminophen, increase the van der Waals attraction between DTAC and APAP, reduce the surface tension of phase interface, thereby significantly improving the adsorption of DTAC at the phase interface, and further enhancing the adsorption between APAP and DTAC. In addition, the distribution of DTAC adsorbed on the bubble surface may be controlled through adjusting the direction of EF, which makes it possible to counteract the uneven distribution of adsorbate on the bubble surface caused by liquid velocity and further control the bubble dynamic characteristics in the adsorption process. Our study results are expected to propose a simple and low-cost method for the removal of APAP in water by solvent sublation.