화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.7, 3536-3547, 1999
Computer simulation of wetting and drying of spherical particulates at a liquid-vapor interface
We investigate the behavior of model particulates of nanometer size at a liquid-vapor interface. The particulate undergoes wetting and drying transitions, defined by its penetration in the liquid and vapor phases, respectively. We have analyzed the dependence of the wetting and drying of this particulate in terms of the fluid-particulate interaction strength and range, and particulate radius. We have also considered the limit of a particulate of infinite radius, where the model becomes equivalent to a system consisting of a fluid in contact with a planar wall. We have explored the effect that the curvature of the substrate has on the wetting and drying transitions. The wetting transition in our model is very sensitive to the size of the particulate (curvature of the substrate), whereas the drying transition is essentially independent. Small particulates are less stable at the liquid-vapor interface than larger ones, and they exhibit enhanced solubility. Our results suggest that curved surfaces can be wetted more easily than planar substrates. As expected, long range attractive interactions enhance wetting, but our simulations show that this enhancement is larger in curved surfaces than in planar ones. The description of the wetting behavior of the particulates using Young's equation breaks down for the smallest particulates considered. We have computed the line tensions for our model using a methodology introduced previously [F. Bresme and N. Quirke, Phys. Rev. Lett. 80, 3791 (1998)]. They are found to be negative and of the order of approximate to 10(-12) N.