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Journal of Chemical Physics / Volume 123 / Issue 19 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 123, 194508 (2005); http://dx.doi.org/10.1063/1.2109847 (8 pages)

Sulfur hexafluoride’s liquid-vapor coexistence curve, interfacial properties, and diffusion coefficients as predicted by a simple rigid model

Aurelio Olivet, Daniel Duque, and Lourdes F. Vega

Institut de Ciència de Materials de Barcelona-Consejo Superior de Investigaciones Científicas (ICMAB-CSIC), Campus de la Universitat Autõnoma de Barcelona (UAB), 08193 Bellaterra, Spain

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(Received 16 August 2005; accepted 14 September 2005; published online 15 November 2005)

We present here molecular-dynamics simulation results of the vapor-liquid coexistence curve, surface tension, and self-diffusion coefficients of sulfur hexafluoride. Sulfur hexafluoride is modeled as a rigid molecule, following the model proposed by Pawley [Mol. Phys. 43, 1321 (1981)] . Vapor-liquid coexistence curve and surface tension are obtained through direct molecular-dynamic simulations in the NVT ensemble. Simulation results are able to reproduce the qualitative shape of the vapor-liquid envelope. However, lower densities, a higher critical temperature, and an overestimated surface tension are obtained here. Those deviations are explained on the basis of the rigidity of the molecular model used. Self-diffusion coefficients are calculated from simulations in the NVE ensemble for different gas states at atmospheric pressure. The rigid model performs better for dynamical properties since simulation results provide very good agreement with available experimental data in this case.

© 2005 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. SIMULATION DETAILS
    1. The thermostats
    2. Number of molecules
    3. Dynamical properties
  3. RESULTS AND DISCUSSION
  4. CONCLUDING REMARKS

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KEYWORDS and PACS

Keywords

sulphur compounds, interface phenomena, surface tension, molecular dynamics method, self-diffusion, critical points

PACS

  • 68.03.Cd

    Surface tension and related phenomena

  • 51.10.+y

    Kinetic and transport theory of gases

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2109847

PUBLICATION DATA

ISSN

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

Publisher

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

For access to fully linked references, you need to log in.
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    H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984)JCPSA6000081000008003684000001.

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    L. Vega, E. de Miguel, L. F. Rull, G. Jackson, and I. A. McLure, J. Chem. Phys. 96, 2296 (1992)JCPSA6000096000003002296000001.


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