Calculation of the transport and relaxation properties of methane. I. Shear viscosity, viscomagnetic effects, and self-diffusion

The Journal of Chemical Physics
Robert HellmannVelisa Vesovic

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.

References

Oct 15, 1987·Physical Review A: General Physics·J C Rainwater, D G Friend
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·A S DickinsonE Vogel
Jun 10, 2008·The Journal of Chemical Physics·Robert HellmannEckhard Vogel
Jan 1, 2007·Journal of Research of the National Institute of Standards and Technology·John J Hurly, James B Mehl

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Citations

Mar 1, 2012·The Journal of Chemical Physics·Astrid S de WijnVelisa Vesovic
Jul 10, 2009·The Journal of Chemical Physics·Robert HellmannVelisa Vesovic
Mar 8, 2013·The Journal of Chemical Physics·Robert HellmannVelisa Vesovic
Dec 17, 2014·The Journal of Chemical Physics·Robert HellmannVelisa Vesovic
Nov 5, 2014·The Journal of Chemical Physics·Johann-Philipp CrusiusEckard Bich
Dec 10, 2015·The Journal of Chemical Physics·Robert Hellmann, Velisa Vesovic
Aug 16, 2017·The Journal of Chemical Physics·Michael Meanwell, Mark Thachuk
Jul 2, 2011·Physical Chemistry Chemical Physics : PCCP·Robert HellmannVelisa Vesovic
Jun 10, 2018·The Journal of Chemical Physics·Johann-Philipp CrusiusVelisa Vesovic

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