Interfacial structure and transport properties of concentrated lithium chloride solutions under an electrostatic field

Abstract

Efficient moisture exchange between liquid desiccants and air is essential for optimizing dehumidification and air-conditioning systems, with the interfacial layer playing a critical role. This work investigates the influence of electrostatic fields (E-fields) on the structural and transport properties of the liquid-vapor interface between aqueous lithium chloride solutions and air at a microscopic scale using molecular dynamics (MD) simulations. Our research reveals that negative normal E-fields deplete ions within the interfacial layer, weakening their interactions with water molecules. Conversely, positive normal E-fields enrich surface ions, attracting a higher concentration of water molecules to the interface. The E-field enhances interactions between water molecules, increasing hydrogen bonds (H-bonds) at the interface. This weakens cohesion between water molecules and the liquid phase, ultimately reducing surface tension and the associated interfacial free energy barrier, facilitating the departure of water molecules from the liquid phase. Negative normal E-fields demonstrate greater advantages due to their pronounced alteration of the interface structure and the polarization of water molecules.