Molecular-dynamics simulations of capillary imbibition of KI melt into MoS_2 nanotubes

摘要

Molecular-dynamics simulations of capillary imbibition of the molten KI into a molybdenum disulfide nanotube as well as KI melt crystallization within the cavity of this nanotube are performed. The penetration kinetics and the structure of the liquid KI are characterized by means of radial distribution functions and compared with those for formerly studied imbibition of liquid PbI_2. The results reveal, that an intimate correlation between the cations charge and degree of interaction of a molten salt with sulfide surface exists. The case of molten KI is pointed to a less pronounced structure of the liquid and its crystallization as a bulk nanowire within the nanotubular cavity.