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Lookup NU author(s): Professor Alan Dickinson
Transport properties of pure methane have been calculated in the rigid-rotor approximation using the recently proposed intermolecular potential energy hypersurface [R. Hellmann et al., J. Chem. Phys. 128, 214303 (2008)] and the classical-trajectory method. Results are reported in the dilute-gas limit for the temperature range of 80-1500 K. The calculated thermal conductivity values are in very good agreement with the measured data and correlations. In the temperature range of 310-480 K the calculated values underestimate the best experimental data by 0.5%-1.0%. We suggest that the calculated values are more accurate, especially at low and high temperatures, than the currently available correlations based on the experimental data. Our results also agree well with measurements of thermal transpiration and of the thermomagnetic coefficients. We have shown that although the dominant contribution to the thermomagnetic coefficients comes from the W (jj) over bar polarization in the spherical approximation, the contribution of a second polarization, Wj, cannot be neglected nor can a full description of the W (jj) over bar polarization. The majority of the volume viscosity measurements around room temperature are consistent with the calculated values but this is not the case at high and low temperatures. However, for nuclear-spin relaxation the calculated values consistently exceed the measurements, which are mutually consistent within a few percent. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3098317]
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: 130
Issue: 12
Pages: 11
Date deposited: 21/06/2010
ISSN (print): 0021-9606
ISSN (electronic): 1089-7690
Publisher: American Institute of Physics
URL: http://dx.doi.org/10.1063/1.3098317
DOI: 10.1063/1.3098317
Notes: ARTN 124309
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