Numerical approaches to determine the interface tension of curved interfaces from free energy calculations

The Journal of Chemical Physics
A TrösterKurt Binder

Abstract

A recently proposed method to obtain the surface free energy σ(R) of spherical droplets and bubbles of fluids, using a thermodynamic analysis of two-phase coexistence in finite boxes at fixed total density, is reconsidered and extended. Building on a comprehensive review of the basic thermodynamic theory, it is shown that from this analysis one can extract both the equimolar radius R(e) as well as the radius R(s) of the surface of tension. Hence the free energy barrier that needs to be overcome in nucleation events where critical droplets and bubbles are formed can be reliably estimated for the range of radii that is of physical interest. It is found that the conventional theory of nucleation, where the interface tension of planar liquid-vapor interfaces is used to predict nucleation barriers, leads to a significant overestimation, and this failure is particularly large for bubbles. Furthermore, different routes to estimate the effective radius-dependent Tolman length δ(R(s)) from simulations in the canonical ensemble are discussed. Thus we obtain an instructive exemplification of the basic quantities and relations of the thermodynamic theory of metastable droplets/bubbles using simulations. However, the simulation results for ...Continue Reading

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Citations

Mar 4, 2014·Journal of the American Chemical Society·Matías H FactorovichDamián A Scherlis
Jan 25, 2013·The Journal of Chemical Physics·A V Lukyanov, A E Likhtman
Nov 5, 2013·The Journal of Chemical Physics·D I Zhukhovitskii
Feb 12, 2015·The Journal of Chemical Physics·A-A HommanA Ghoufi
Oct 17, 2014·The Journal of Chemical Physics·Kurt BinderAntonia Statt
Jan 3, 2016·The Journal of Chemical Physics·Gabriel V LauIan J Ford
Mar 23, 2015·The Journal of Chemical Physics·Gabriel V LauGeorge Jackson
Aug 9, 2016·The European Physical Journal. E, Soft Matter·S Jungblut, C Dellago
Aug 22, 2016·The Journal of Chemical Physics·Christian Leitold, Christoph Dellago
Nov 3, 2016·Proceedings of the National Academy of Sciences of the United States of America·Georg MenzlChristoph Dellago
Feb 16, 2015·The Journal of Chemical Physics·Øivind WilhelmsenDavid Reguera
Apr 4, 2015·Scientific Reports·Mingzhe ShaoXin Zhou
Jan 20, 2018·Physical Review. E·Peter KoßKurt Binder
Feb 2, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Brian B LairdRuslan L Davidchack
Jun 19, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Fabian SchmitzKurt Binder
May 4, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Edgar M Blokhuis, Alan E van Giessen
Jul 19, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Thomas Palberg
Nov 2, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Alexandr Malijevský, George Jackson
Feb 20, 2016·Physical Review Letters·Nicolas Bruot, Frédéric Caupin
Aug 12, 2017·The Journal of Chemical Physics·Kurt Binder, Peter Virnau
Oct 11, 2017·The Journal of Chemical Physics·René WittmannHartmut Löwen
Jun 6, 2018·The Journal of Chemical Physics·Ailo AasenØivind Wilhelmsen
Sep 19, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Santi PrestipinoGianmarco Munaò
May 3, 2018·The Journal of Chemical Physics·Philipp Rehner, Joachim Gross
Jan 18, 2020·Physical Review Letters·Sophie HermannMatthias Schmidt
Oct 3, 2020·The Journal of Chemical Physics·Dimo Kashchiev
Oct 23, 2017·The Journal of Chemical Physics·Clemens MoritzChristoph Dellago
Mar 3, 2017·The Journal of Chemical Physics·Aziz Ghoufi, Patrice Malfreyt
Oct 9, 2019·The Journal of Chemical Physics·Deepti BallalXueyu Song
Oct 17, 2019·The Journal of Chemical Physics·P Montero de HijesCarlos Vega
Jan 24, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Benjamin J BlockKurt Binder
Jul 16, 2017·Physical Review. E·Sergii BurianLeonid Bulavin
Sep 13, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Muhammad Ajmal ChoudharyMartin Oettel
Jan 21, 2021·Physical Review. E·I Sanchez-BurgosE Sanz
Nov 22, 2020·The Journal of Chemical Physics·P Montero de HijesC Vega
Dec 19, 2013·The Journal of Physical Chemistry Letters·Mark N JoswiakBaron Peters
Dec 9, 2017·The Journal of Physical Chemistry. B·Andreas TrösterKurt Binder

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