Size dependence and effect of potential parameters on properties of nano-cavities in liquid xenon using molecular dynamics simulation

We have investigated the size dependence of a nano-cavity properties produced in a Xe fluid using molecular dynamics simulations. We have created a nano-cavity of different sizes at 170 and 200 K (cavities diameters are within 1-10 nm). Liquid pressure, vapor pressure and surface tension of the nano-cavity for some given values of diameter are calculated. Within 1-10 nm cavity diameter, we have observed two opposite behavior for dependency of surface tension on the cavity diameter: for the range of 1-5 nm, it increases with the diameter, while, for the range of 5-10 nm remains constant. Also, the value of liquid pressure becomes less negative, when the size of cavity increases. Vapor pressure in the cavity was found to be independent of cavity size.In this paper, we have also studied the effects of Lennard-Jones potential parameters on the surface tension (while temperature and cavity radius are held constant).

Research highlights► Within 1-10 nm cavity diameter, two opposite behavior are observed for dependency of surface tension on the cavity diameter. ► For the range of 1-5 nm, surface tension increases with the diameter, while, for the range of 5-10 nm remains constant. ► Value of liquid pressure becomes less negative, when the size of cavity increases. Vapor pressure in the cavity was also found to be independent of cavity size. ► Effects of Lennard-Jones potential parameters on the surface tension (while temperature and cavity radius are held constant) are also studied.