Počet záznamů: 1

Communications: Evidence for the Role of Fluctuations in the Thermodynamics of Nanoscale Drops and the Implications in Computations of the Surface Tension

  1. 1.
    0354874 - UCHP-M 2011 RIV US eng J - Článek v odborném periodiku
    Sampayo, J.G. - Malijevský, Alexandr - Müeller, E.A. - de Miguel, E. - Jackson, G.
    Communications: Evidence for the Role of Fluctuations in the Thermodynamics of Nanoscale Drops and the Implications in Computations of the Surface Tension.
    Journal of Chemical Physics. Roč. 132, č. 14 (2010), , 141101 -1-4 ISSN 0021-9606
    Grant CEP: GA AV ČR IAA200760905; GA AV ČR IAA400720710
    Grant ostatní: DGI(ES) FIS2007–66079–C0202; JA(ES) P07-FQM02884; EPSRC(GB) EP/E016340
    Výzkumný záměr: CEZ:AV0Z40720504
    Klíčová slova: drops * free energy * molecular dynamics method
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.920, rok: 2010

    Test-area deformations are used to analyze vapor-liquid interfaces of Lennard-Jones particles by molecular dynamics simulation. For planar vapor-liquid interfaces the change in free energy is captured by the average of the corresponding change in energy, the leading-order contribution. This is consistent with the commonly used mechanical pressure-tensor route for the surface tension. By contrast for liquid drops, one finds a large second-order contribution associated with fluctuations in energy. Both the first- and second-order terms make comparable contributions, invalidating the mechanical relation for the surface tension of small drops. The latter is seen to increase above the planar value for drop radii of 8 particle diameters, followed by an apparent weak maximum and slow decay to the planar limit, consistent with a small negative Tolman length.
    Trvalý link: http://hdl.handle.net/11104/0193780