Liquefaction of water on the hydrophobic surface of black phosphorene: A reactive molecular dynamics simulation

Abstract

Numerous empirical and computational studies have been undertaken on the phenomenon of liquefaction on hydrophilic surfaces. However, recent experiments have demonstrated that some of the hydrophobic surfaces, e.g., black phosphorene, have the capacity for water vapor liquefaction. The current study uses reactive molecular dynamics simulation to model the water vapor molecules' conversion to the liquid water cluster on black phosphorene. First, some simulations are performed in the presence of one, two, and numerous water molecules on the black phosphorene surface, and their structures and dynamics are investigated. Afterward, the growth and formation mechanism of the water cluster on the surface is studied. According to the results, due to the difference in the energy level of the two zigzag and armchair directions of the black phosphorene, the trapped water molecule in the zigzag direction acts as the initial nucleus of the water molecule accumulation. The presence of other water molecules provides the opportunity for the water clusters' growth via the intermolecular hydrogen bonds of water molecules. To study the structure and dynamics of water molecules on the black phosphorene surface, the molecules' orientation and molecular dipole moment, the water molecules’ dipole moment profile, the mass center displacement of water molecules, hydrogen bonds, and their stability were calculated.