TEMPERATURE-DEPENDENT WETTABILITY OF WATER ON A NICKEL SURFACE AT PRESSURIZED CONDITION: A MOLECULAR DYNAMICS STUDY

摘要

Temperature-dependent wettability of water droplets on a metal surface in a pressurized environment is of great theoretical and practical significance. In this paper, molecular dynamic simulation is used to study this problem by relating the temperature-dependent apparent contact angles to the changes in solid-liquid and solid-vapor interfacial free energies and hydrogen bonds in the nano-sized water droplets with increasing the temperature. The temperature range of interest is set from 298 K to 538 K in a 20 K interval under a constant pressure of 7 MPa. The results show that the contact angle in general decreases with raising the temperature and decreasing trend can be divided into two sections with different slopes. The contact angle drops slowly when the temperature is below 458 K as a critical point. Beyond this point, the contact angle shows a much steeper decrease. The difference between solid-vapor and solid-liquid interfacial free energies is found to decrease slightly with temperature. Combining with that the surface tension drops with increasing the temperature, a decreasing trend of the contact angle is expected according to the Young's equation. As the temperature increases, the number and average energy of the hydrogen bonds both decrease, and the hydrogen bonds tend to aggregate at the bottom of the nano-droplets.