ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The behavior of molecularly thin prototypical confined films [Lennard-Jones (12,6) fluid constrained between two plane-parallel walls consisting of like atoms fixed in the fcc (100) configuration] is studied by Monte Carlo in a new (grand isostress) ensemble whose parameters are the thermodynamic state variables [temperature T, chemical potential μ, and normal stress (load) applied to the walls Tzz] controlled in the surface forces apparatus used to study lubrication experimentally on a molecular scale. Additional parameters of the ensemble not generally controlled in this experiment are the film–wall interfacial area A and the crystallographic alignment (registry, or shear strain α) of the walls. A multiplicity of phases is found to comport with a given choice of the parameters. The thermodynamically stable one minimizes the grand isostress potential (free energy). By means of thermodynamic integration the stable phase of the film is determined as a function of α at fixed T, μ, Tzz, and A. Solid films comprising integral numbers of layers of atoms parallel with the walls are stable when the walls are appropriately aligned. When such films are sheared (α is varied), they undergo drainage (imbibition) transitions at critical strains, whereupon the film loses (gains) whole layers. Depending on the conditions, the solid film may melt just prior to the transition.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.466865
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