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Using molecular simulation, we analyze the capillary condensation andevaporation processes for Argon confined in a cylindrical nanopore. For thispurpose, we define the entropy of the adsorbed fluid as a reaction coordinateand determine the free energy associated with both processes along entropicpathways. For capillary condensation, we identify a complex free energy profileresulting from the multi-stage nature of this phenomenon. We find capillarycondensation to proceed through the nucleation of a liquid bridge across thenanopore, followed by its expansion throughout the pore to give rise to thestable phase of high density. In the case of capillary evaporation, the freeenergy profile along the entropy pathway also exhibits different regimes,corresponding to the initial destabilization of the layered structure of thefluid followed by the formation, and subsequent expansion, of a bubble acrossthe nanopore.

Free energy calculations along entropic pathways III. Nucleation of capillary bridges and bubbles