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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Communications: Evidence for the Role of Fluctuations in the Thermodynamics of Nanoscale Drops and the Implications in Computations of the Surface Tension Tvůrce(i) Sampayo, J.G. (GB)
Malijevský, Alexandr (UCHP-M) RID, ORCID, SAI
Müeller, E.A. (GB)
de Miguel, E. (ES)
Jackson, G. (GB)Zdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 132, č. 14 (2010), , 141101 -1-4Poč.str. 4 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova drops ; free energy ; molecular dynamics method Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA200760905 GA AV ČR - Akademie věd IAA400720710 GA AV ČR - Akademie věd CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000276973500001 DOI 10.1063/1.3376612 Anotace 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. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2011
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