Insights into the mechanism of electrostatic field promoting ozone mass transfer in water: A molecular dynamics perspective

Abstract

Ozone is the main role of ozone-based advanced oxidation process for organic wastewater treatment, which is usually added in water by aeration. However, the low solubility of ozone in water seriously affects the degradation efficiency. In this article, the external electrostatic field (EF) was proposed to improve the ozone solubility in water. The mass transfer characteristics of ozone in a gas-liquid two-phase system under EF were studied by molecular dynamics (MD) simulation. The microscopic mechanism of ozone mass transfer in water promoted by external EF was revealed by analyzing Gibbs dividing surface (GDS) interface structure, interfacial water molecular orientation, surface tension, liquid phase viscosity, hydrogen bond network and ozone self-diffusion coefficient. Our findings reveal that EF can enhance the thickness of GDS region (from 0.4648 nm to 0.4996 nm when EF is 0.2 V/nm) as well as its ozone content. The dipole moment orientation of water molecules also tends to point in the EF direction due to the influence of EF, making the difference in dipole moment orientation of water molecules in the first and second layers of GDS region gradually disappear. In addition, compared with the absence of EF, the existence of external EF can decrease the surface tension (from 77.6162 mN/m to 73.3480 mN/m when EF is 0.2 V/nm) at the gas-liquid interface and the viscosity of liquid phase (from 0.293 mPa·s to 0.162 mPa·s when EF is 0.2 V/nm), break the network of hydrogen bond in liquid phase, and increase the mobility of ozone (self-diffusion coefficient of ozone changes from 1.3232 × 10−6 cm2·s−1 to 1.8812 × 10−6 cm2·s−1 when EF is 0.2 V/nm). All these properties changes indicate that the presence of external EF enhances the ability of ozone to penetrate the interface of the two-phase system, and then improves the ozone mass transfer efficiency in water.