Title: Calculation of the transport and relaxation properties of methane. II. Thermal conductivity, thermomagnetic effects, volume viscosity, and nuclear-spin relaxation
Authors: Hellmann, Robert 
Bich, Eckard
Vogel, Eckhard
Dickinson, Alan S.
Vesovic, Velisa
Language: eng
Issue Date: 28-Mar-2009
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 130
Issue: 12
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 Wjj polarization in the spherical approximation, the contribution of a second polarization, Wj, cannot be neglected nor can a full description of the Wjj 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.
Organization Units (connected with the publication): Universität Rostock
ISSN: 00219606
Publisher DOI: 10.1063/1.3098317
Appears in Collections:6 - Bibliographic Data - Publications of the HSU Researchers (before HSU)

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