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Communications: Evidence for the Role of Fluctuations in the Thermodynamics of Nanoscale Drops and the Implications in Computations of the Surface Tension
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SYSNO ASEP 0354874 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Communications: Evidence for the Role of Fluctuations in the Thermodynamics of Nanoscale Drops and the Implications in Computations of the Surface Tension Author(s) Sampayo, J.G. (GB)
Malijevský, Alexandr (UCHP-M) RID, ORCID, SAI
Müeller, E.A. (GB)
de Miguel, E. (ES)
Jackson, G. (GB)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 132, č. 14 (2010), , 141101 -1-4Number of pages 4 s. Language eng - English Country US - United States Keywords drops ; free energy ; molecular dynamics method Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA200760905 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400720710 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000276973500001 DOI 10.1063/1.3376612 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2011
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