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  • Title: Sulfur hexafluoride's liquid-vapor coexistence curve, interfacial properties, and diffusion coefficients as predicted by a simple rigid model.
    Author: Olivet A, Duque D, Vega LF.
    Journal: J Chem Phys; 2005 Nov 15; 123(19):194508. PubMed ID: 16321101.
    Abstract:
    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.
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