Title: Calculation of the transport and relaxation properties of dilute water vapor
Authors: Hellmann, Robert 
Bich, Eckard
Vogel, Eckhard
Dickinson, Alan S.
Vesovic, Velisa
Language: eng
Issue Date: 7-Jul-2009
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 131
Issue: 1
Transport properties of dilute water vapor have been calculated in the rigid-rotor approximation using four different potential energy hypersurfaces and the classical-trajectory method. Results are reported for shear viscosity, self-diffusion, thermal conductivity, and volume viscosity in the dilute-gas limit for the temperature range of 250-2500 K. Of these four surfaces the CC-pol surface of Bukowski et al. [J. Chem. Phys. 128, 094314 (2008)] is in best accord with the available measurements. Very good agreement is found with the most accurate results for viscosity in the whole temperature range of the experiments. For thermal conductivity the deviations of the calculated values from the experimental data increase systematically with increasing temperature to around 5% at 1100 K. For both self-diffusion and volume viscosity, the much more limited number of available measurements are generally consistent with the calculated values, apart from the lower temperature isotopically labeled diffusion measurements.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219606
Publisher DOI: 10.1063/1.3158830
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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