Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water

The Journal of Chemical Physics
Gabriel V LauGeorge Jackson

Abstract

The test-area (TA) perturbation approach has been gaining popularity as a methodology for the direct computation of the interfacial tension in molecular simulation. Though originally implemented for planar interfaces, the TA approach has also been used to analyze the interfacial properties of curved liquid interfaces. Here, we provide an interpretation of the TA method taking the view that it corresponds to the change in free energy under a transformation of the spatial metric for an affine distortion. By expressing the change in configurational energy of a molecular configuration as a Taylor expansion in the distortion parameter, compact relations are derived for the interfacial tension and its energetic and entropic components for three different geometries: planar, cylindrical, and spherical fluid interfaces. While the tensions of the planar and cylindrical geometries are characterized by first-order changes in the energy, that of the spherical interface depends on second-order contributions. We show that a greater statistical uncertainty is to be expected when calculating the thermodynamic properties of a spherical interface than for the planar and cylindrical cases, and the evaluation of the separate entropic and energetic...Continue Reading

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Citations

Jan 3, 2016·The Journal of Chemical Physics·Gabriel V LauIan J Ford
Dec 24, 2015·The Journal of Chemical Physics·E BourasseauA Ghoufi
May 11, 2016·ACS Central Science·Chen Bai, Judith Herzfeld
Apr 8, 2016·The Journal of Physical Chemistry. B·Chi Minh PhanThuy T Pham
Jun 24, 2016·Scientific Reports·Aziz GhoufiPatrice Malfreyt
May 10, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Florentina Samoila, Lucel Sirghi
Sep 29, 2015·Physical Chemistry Chemical Physics : PCCP·Stefan Eckelsbach, Jadran Vrabec
Jan 9, 2016·Chemical Society Reviews·Aziz GhoufiDominic J Tildesley
Feb 7, 2020·Physical Chemistry Chemical Physics : PCCP·Chao Zhang, Michiel Sprik
Dec 3, 2016·The Journal of Chemical Physics·Mark N JoswiakBaron Peters
Sep 9, 2018·The Journal of Chemical Physics·Cody K AddingtonKeith E Gubbins
Oct 17, 2019·The Journal of Chemical Physics·P Montero de HijesCarlos Vega
May 3, 2018·The Journal of Chemical Physics·Philipp Rehner, Joachim Gross
Jun 24, 2019·The Journal of Chemical Physics·Shahrazad M A MalekIvan Saika-Voivod
Mar 3, 2017·The Journal of Chemical Physics·Aziz Ghoufi, Patrice Malfreyt
May 3, 2018·The Journal of Chemical Physics·Srikanth RavipatiAmparo Galindo
Jan 21, 2021·Physical Review. E·I Sanchez-BurgosE Sanz
Dec 24, 2020·Physical Chemistry Chemical Physics : PCCP·Marin VatinJean-François Dufrêche
Nov 22, 2020·The Journal of Chemical Physics·P Montero de HijesC Vega
Sep 9, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Paul E BrumbyGeorge Jackson
Jul 9, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Dong FengXiangfang Li
Nov 6, 2021·Physical Chemistry Chemical Physics : PCCP·Tai BuiAngelos Michaelides

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