Molecular Dynamics Simulation Research in Water Adsorption on Aluminum Surface

Abstract

In this paper, molecular dynamics method was used in researching the adsorption between single crystal aluminum and water, we built a molecular dynamics model of single crystal aluminum and water, researched the adsorption state of water on the surface of single crystal metal aluminum after nanofabrication, and gained the simulation value of the surface contact angle between aluminum and water. We also studied the impact of different orientations, different surface nanostructures, and different system temperatures on the surface contact angle. The simulation results show that: for single crystal aluminum of [10 crystal plane and water, when happen adsorption, the contact angle is approximately 61.5°, the same with the measured results; and for [11 single crystal aluminum, the contact angle is approximately 70.5 °, so different arrangement of crystal orientation has affect on surface contact angle, but does not change the hydrophilic nature. When the trench depth of the aluminum crystal surface increases, the surface contact angle is gradually increasing; and when the temperature rises, the surface contact angle increases to a certain extent.