Evaluating the Laplace pressure of water nanodroplets from simulations

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Shahrazad M A MalekIvan Saika-Voivod

Abstract

We calculate the components of the microscopic pressure tensor as a function of radial distance r from the centre of a spherical water droplet, modelled using the TIP4P/2005 potential. To do so, we modify a coarse-graining method for calculating the microscopic pressure (Ikeshoji et al 2003 Mol. Simul. 29 101) in order to apply it to a rigid molecular model of water. As test cases, we study nanodroplets ranging in size from 776 to 2880 molecules at 220 K. Beneath a surface region comprising approximately two molecular layers, the pressure tensor becomes approximately isotropic and constant with r. We find that the dependence of the pressure on droplet radius is that expected from the Young-Laplace equation, despite the small size of the droplets.

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Citations

Jun 10, 2018·The Journal of Chemical Physics·Damián A GrilloMarta B Ferraro
Jun 21, 2018·Nature Communications·Shahrazad M A MalekIvan Saika-Voivod
Jun 24, 2019·The Journal of Chemical Physics·Shahrazad M A MalekIvan Saika-Voivod
Jul 10, 2021·The Journal of Chemical Physics·Janet A W Elliott
Nov 27, 2021·The European Physical Journal. E, Soft Matter·Paola GalloGustavo A Appignanesi

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