Grand-canonical Monte Carlo and microcanonical molecular dynamics methods have been used to simulate an ultrathin monatomic film confined to a slit-pore [i.e., between solid surfaces (walls)]. Both walls comprise atoms rigidly fixed in the face centered cubic (100) configuration; one wall is smooth on a nanoscale and the other is corrugated (i.e., scored with regularly spaced rectilinear grooves one to several nanometers wide). Properties of the film have been computed as a function of the lateral alignment (registry), with the temperature, chemical potential, and distance between the walls kept constant. Changing the registry carries the film through a succession of equilibrium states, ranging from all solid at one extreme to all fluid at the other. Over a range of intermediate registries the film consists of fluid and solid portions in equilibrium, that is fluid-filled nanocapillaries separated by solid strips. The range of registries over which such fluid-solid equilibria exist depends upon the width of the grooves and the frequency of the corrugation. For grooves of width comparable to the range of the interatomic potential, fluid and solid phases cease to coexist. In the limit of very wide grooves the character of the film is similar to that of the film confined by strictly smooth walls. The rich phase behavior of the confined film due to the coupling between molecular (registry) and nano (corrugation) scales has obvious implications for boundary lubrication.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry