Surface diffusion in glasses of rod-like molecules posaconazole and itraconazole: effect of interfacial molecular alignment and bulk penetration

Abstract

decreases smoothly with the penetration depth of surface molecules and the trend has the double-exponential form for the surface mobility gradient observed in simulations. This supports the view that these molecular glasses have a similar mobility vs. depth profile and their different surface diffusion rates arise simply from the different depths at which molecules are anchored. Our results also provide support for a previously observed correlation between the rate of surface diffusion and the fragility of the bulk liquid.

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