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Calculation of the transport and relaxation properties of dilute water vapor

Lookup NU author(s): Professor Alan Dickinson

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Abstract

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 [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.

Publication metadata

Author(s): Hellmann R, Bich E, Vogel E, Dickinson AS, Vesovic V

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Physics

Year: 2009

Volume: 131

Issue: 1

Pages: 11

Date deposited: 01/07/2010

ISSN (print): 0021-9606

ISSN (electronic): 1089-7690

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.3158830

DOI: 10.1063/1.3158830

Notes: Article 014303

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