Diffusion at the liquid-vapor interface

Duque Campayo, Daniel; Tarazona, Pedro y Chacón Oreja, Enrique (2008). Diffusion at the liquid-vapor interface. "Journal of Chemical Physics", v. 128 ; p. 134704. https://doi.org/10.1063/1.2841128.


Título: Diffusion at the liquid-vapor interface
  • Duque Campayo, Daniel
  • Tarazona, Pedro
  • Chacón Oreja, Enrique
Tipo de Documento: Artículo
Título de Revista/Publicación: Journal of Chemical Physics
Fecha: 2008
Volumen: 128
Escuela: E.T.S.I. Navales (UPM)
Departamento: Enseñanzas Básicas de la Ingeniería Naval [hasta 2014]
Licencias Creative Commons: Ninguna

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Recently, the intrinsic sampling method has been developed in order to obtain, from molecular simulations, the intrinsic structure of the liquid-vapor interface that is presupposed in the classical capillary wave theory. Our purpose here is to study dynamical processes at the liquid-vapor interface, since this method allows tracking down and analyzing the movement of surface molecules, thus providing, with great accuracy, dynamical information on molecules that are “at” the interface. We present results for the coefficients for diffusion parallel and perpendicular to the liquid-vapor interface of the Lennard-Jones fluid, as well as other time and length parameters that characterize the diffusion process in this system. We also obtain statistics of permanence and residence time. The generality of our results is tested by varying the system size and the temperature; for the latter case, an existing model for alkali metals is also considered. Our main conclusion is that, even if diffusion coefficients can still be computed, the turnover processes, by which molecules enter and leave the intrinsic surface, are as important as diffusion. For example, the typical time required for a molecule to traverse a molecular diameter is very similar to its residence time at the surface.

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ID de Registro: 2458
Identificador DC: http://oa.upm.es/2458/
Identificador OAI: oai:oa.upm.es:2458
Identificador DOI: 10.1063/1.2841128
Depositado por: Profesor Daniel Duque Campayo
Depositado el: 03 Mar 2010 07:38
Ultima Modificación: 20 Abr 2016 12:08
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