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A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation.
Journal of Chemical Physics 2018 April 15
The surface tension of nanoscale droplets of water was studied with molecular dynamics simulations using the BLYPSP-4F water potential. The internal pressure of the droplet was measured using an empirical correlation between the pressure and density, established through a series of bulk simulations performed at pressures from 1 to 1000 bars. Such a procedure allows for reliable determination of internal pressure without the need to calculate the local virial. The surface tension, estimated with the Young-Laplace relation, shows good agreement with the Tolman equation with a Tolman length of -0.48 Å. The interface of a liquid water droplet is shown to be around 1.1-1.3 nm thick depending on radii. The fairly thick interface region puts a lower limit on the size of droplets that still have a bulk-like interior.
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