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 coarsegraining 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 nd that the dependence of the pressure on droplet radius is that expected from the Young–Laplace equation, despite the small size of the droplets.
Evaluating the Laplace pressure of water nanodroplets from simulations / Malek, Shahrazad M A; Sciortino, Francesco; Poole, Peter H; Saika-Voivod, Ivan. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 30:14(2018), p. 144005. [10.1088/1361-648X/aab196]
Evaluating the Laplace pressure of water nanodroplets from simulations
Sciortino, Francesco;
2018
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 coarsegraining 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 nd that the dependence of the pressure on droplet radius is that expected from the Young–Laplace equation, despite the small size of the droplets.File | Dimensione | Formato | |
---|---|---|---|
Malek_Evaluating_2018.pdf
solo gestori archivio
Tipologia:
Versione editoriale (versione pubblicata con il layout dell'editore)
Licenza:
Tutti i diritti riservati (All rights reserved)
Dimensione
963.11 kB
Formato
Adobe PDF
|
963.11 kB | Adobe PDF | Contatta l'autore |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.