Diffusion at the liquid-vapor interface

Duque Campayo, Daniel and Tarazona, Pedro and Chacón Oreja, Enrique (2008). Diffusion at the liquid-vapor interface. "Journal of Chemical Physics", v. 128 ; p. 134704.


Title: Diffusion at the liquid-vapor interface
  • Duque Campayo, Daniel
  • Tarazona, Pedro
  • Chacón Oreja, Enrique
Item Type: Article
Título de Revista/Publicación: Journal of Chemical Physics
Date: 2008
Volume: 128
Faculty: E.T.S.I. Navales (UPM)
Department: Enseñanzas Básicas de la Ingeniería Naval [hasta 2014]
Creative Commons Licenses: None

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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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Item ID: 2458
DC Identifier: http://oa.upm.es/2458/
OAI Identifier: oai:oa.upm.es:2458
Deposited by: Profesor Daniel Duque Campayo
Deposited on: 03 Mar 2010 07:38
Last Modified: 20 Apr 2016 12:08
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