Molecular Dynamics Simulation of Ultra-Fast Phase Transition in Water Nanofilms

Abstract

Abstract Molecular dynamics simulations are used to explore explosive boiling of thin water films on a gold substrate. In particular, water films of 2.5, 1.6 and 0.7 nanometer thickness were examined. Three different surface wettabilities with contact angles of 11, 47 and 110 degrees were simulated along with substrate temperatures of 400K, 600K, 800K and 1000K. The 11 degree contact angle was obtained using a Morse interaction potential between the water film and the gold substrate while the 47 and 110 degree contact angles were obtained via a Lennard-Jones potential. Evaporation was the first mode of phase change observed in all cases and explosive boiling did not occur until the substrate reached a temperature of 800K. When explosive boiling was present for all three contact angles, it was consistently shown to occur first for the surface with a 47 degree contact angle, contrary to the expectation that it would occur first on the substrate with an 11 degree contact angle. These results suggest that explosive boiling onset is strongly dependent on the particularities of the interaction potential. For instance, the Morse potential used to model the surface described by an 11 degree contact angle, is a softer potential as compared with Lennard-Jones, but has more interaction sites per molecule — two hydrogen atoms and one oxygen atom vs one oxygen atom. Thus, although the water film reaches a higher temperature with the Morse potential, explosive boiling onset is delayed as more interaction sites have to be disrupted. These results suggest that both the interaction strength and the number of atoms interacting at the interface must be considered when investigating trends of explosive boiling with surface wettability.