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Toward a quantitative theory of ultrasmall liquid droplets and vapor / Zhidong Li in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 4988–4995 Titre : Toward a quantitative theory of ultrasmall liquid droplets and vapor : liquid nucleation Type de document : texte imprimé Auteurs : Zhidong Li, Auteur ; Jianzhong Wu, Auteur Année de publication : 2008 Article en page(s) : p. 4988–4995 Note générale : Bibliogr. p. 4994-4995 Langues : Anglais (eng) Mots-clés : Small  systems  --  thermodynamic  properties  Nonmean-field  density  Ultrasmall  liquid  dropletsLennard-Jones  model Résumé : Thermodynamic properties of small systems can be drastically different from those corresponding to their macroscopic counterparts due to the surface and fluctuation effects. While the equations of state for macroscopic systems are well advanced, quantitative predictions of the structural and thermodynamic properties of small systems from a molecular perspective remain a daunting challenge. This article illustrates applications of a nonmean-field density functional theory to two types of ultrasmall liquid droplets: one is stabilized in a container of finite size and the other is unstable as appeared during vapor—liquid nucleation. For small systems of simple fluids represented by the Lennard-Jones model, theoretical predictions are compared with results from molecular simulations for the microscopic structure, the droplet size, and the free energy of formation over a broad range of conditions. The numerical agreement of theory with simulation data is comparable to that for the corresponding macroscopic systems. While the Tolman length, a correlation of curvature on surface tension, is negligible at least for small droplets of simple fluids, the vapor—liquid interfacial tension declines with the droplet size approximately proportional to the Gaussian curvature. Surprisingly, the Laplace equation for pressure change across a curved surface remains accurate even for a liquid droplet with the radius only a few times the molecular diameter. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie070578i [article] Toward a quantitative theory of ultrasmall liquid droplets and vapor : liquid nucleation [texte imprimé] / Zhidong Li, Auteur ; Jianzhong Wu, Auteur . - 2008 . - p. 4988–4995. Bibliogr. p. 4994-4995 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 4988–4995 Mots-clés : Small  systems  --  thermodynamic  properties  Nonmean-field  density  Ultrasmall  liquid  dropletsLennard-Jones  model Résumé : Thermodynamic properties of small systems can be drastically different from those corresponding to their macroscopic counterparts due to the surface and fluctuation effects. While the equations of state for macroscopic systems are well advanced, quantitative predictions of the structural and thermodynamic properties of small systems from a molecular perspective remain a daunting challenge. This article illustrates applications of a nonmean-field density functional theory to two types of ultrasmall liquid droplets: one is stabilized in a container of finite size and the other is unstable as appeared during vapor—liquid nucleation. For small systems of simple fluids represented by the Lennard-Jones model, theoretical predictions are compared with results from molecular simulations for the microscopic structure, the droplet size, and the free energy of formation over a broad range of conditions. The numerical agreement of theory with simulation data is comparable to that for the corresponding macroscopic systems. While the Tolman length, a correlation of curvature on surface tension, is negligible at least for small droplets of simple fluids, the vapor—liquid interfacial tension declines with the droplet size approximately proportional to the Gaussian curvature. Surprisingly, the Laplace equation for pressure change across a curved surface remains accurate even for a liquid droplet with the radius only a few times the molecular diameter. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie070578i