(529a) Computer Simulation of the Mercury-Solid Interface

The interface between liquid mercury and a solid substrate is an important one, with implications in any context where mercury is used. In particular, mercury porosimetry is used to quantify the porosity of a substance by forcing the nonwetting liquid metal into pores. Interactions between mercury and the solid are of paramount importance, as the contact angle between the solid and fluid determines the behavior of the system as mercury intrudes the pores. We simulate mercury using a semi-empirical EAM potential and parameterize mercury-surface interactions using the contact angle coupled with the modified Young and Young-Dupré equations. Contact angles calculated from extrapolation of the modified Young equation and those calculated from free energy techniques show excellent agreement.