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Journal of Chemical Physics / Volume 128 / Issue 13 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 128, 134704 (2008); http://dx.doi.org/10.1063/1.2841128 (10 pages)

Diffusion at the liquid-vapor interface

Daniel Duque1, Pedro Tarazona1, 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

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(Received 16 November 2007; accepted 17 January 2008; published online 2 April 2008)

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

Article Outline

  1. INTRODUCTION
  2. METHODOLOGY
  3. DIFFUSION IN THE BULK AND AT THE INTRINSIC SURFACE
    1. Diffusion in the bulk
    2. Diffusion parallel to the interface
    3. Diffusion perpendicular to the surface
  4. DISCUSSION
  5. CONCLUSIONS AND FUTURE WORK

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KEYWORDS and PACS

Keywords

diffusion, Lennard-Jones potential, surface diffusion

PACS

  • 66.10.C-

    Diffusion and thermal diffusion

  • 68.03.-g

    Gas-liquid and vacuum-liquid interfaces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2841128

PUBLICATION DATA

ISSN

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

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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