Calculation of the transport and relaxation properties of methane. I. Shear viscosity, viscomagnetic effects, and self-diffusion
Publication date
2008-08-14
Document type
Research article
Author
Organisational unit
Universität Rostock
Scopus ID
Pubmed ID
Series or journal
The journal of chemical physics : JCP
Periodical volume
129
Periodical issue
6
Peer-reviewed
✅
Part of the university bibliography
Nein
Abstract
Transport properties of pure methane gas 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 shear viscosity, viscomagnetic coefficients, and self-diffusion in the temperature range of 80-1500 K. Compared with the best measurements, the calculated viscosity values are about 0.5% too high at room temperature, although the temperature dependence of the calculated values is in very good agreement with experiment between 210 and 390 K. For the shear viscosity, the calculations indicate that the corrections in the second-order approximation and those due to the angular-momentum polarization are small, less than 0.7%, in the temperature range considered. The very good agreement of the calculated values with the experimental viscosity data suggests that the rigid-rotor approximation should be very reasonable for the three properties considered. In general, the agreement for the other measured properties is within the experimental error.
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