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Surface tension plays a ubiquitous role in phase transitions includingcondensation or evaporation of atmospheric liquid droplets. Especially,understanding of interfacial thermodynamics of the critical nucleus of 1 nmscale is important for molecular characterization of the activation energybarrier of nucleation. Here, we investigate surface tension of sphericalnanodroplets with both molecular dynamics and density functional theory, andfind that surface tension decreases appreciably below 1 nm radius, whoseanalytic expression is consistently derived from the classic Tolman's equation.In particular, the free energy analysis of nanodroplets shows that the changeof surface tension originates dominantly from the configurational energy ofinterfacial molecules, which is evidenced by the increasingly disruptedhydrogen bond network as the droplet size decreases. Our result can be appliedto the interface-related phenomena associated with molecular fluctuations suchas biomolecule adsorption at sub-nm scale where the macroscopic thermodynamicquantities are ill-defined.

Interfacial thermodynamics of spherical nanodroplets: Molecular understanding of surface tension via hydrogen bond network