Molecular Dynamics Study of the Effect of Interaction Parameters on the Contact Angle and Interface Thermal Transport between Water and Aluminum (preprint)

Molecular dynamics simulations are utilized to predict the effect of Al-O interaction parameter on the contact angle and thermal interface conductance across aluminum-water interfaces. The impact of the current work is two-fold. First, through comparison with experimental data, refined Leonard-Jones parameters for Al-O are estimated. Second, a range of interaction parameters between Al and water are investigated showing the fundamental relationship between interaction energy and contact angle as well as thermal interface conductance. The range of interaction parameters investigated produce varying behavior, from complete wetting to droplet desorption. A linear relationship between interaction depth parameter and contact angle was observed and was used to identify the interaction parameter to reproduce experimental contact angle. Variation of the interaction parameter between the solid and liquid was shown to produce an order of magnitude difference in the interfacial thermal conductance across Al-water interface. We have also shown a clear linear relationship between the water-Al contact angle and the predicted interfacial thermal conductance.