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Diffusion at the liquid-vapor interface

J. Chem. Phys. 128, 134704 (2008); doi:10.1063/1.2841128

Published 2 April 2008

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Daniel Duque,1 Pedro Tarazona,1 and Enrique Chacón2
1Departamento de Física Teórica de la Materia Condensada and Instituto Nicolás Cabrera, Facultad de Ciencias, Universidad Autónoma de Madrid, Francisco Tomás y Valiente, 7. E-28049 Madrid, Spain
2Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, E-28049 Madrid, Spain
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. ©2008 American Institute of Physics
History: Received 16 November 2007; accepted 17 January 2008; published 2 April 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/134704/1
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KEYWORDS and PACS

Keywords
PACS
  • 66.10.C-
    Diffusion and thermal diffusion in liquids
  • 68.03.-g
    Gas-liquid and vacuum-liquid interfaces
  • YEAR: 2008

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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