Calculation of the transport and relaxation properties of methane. I. Shear viscosity, viscomagnetic effects, and self-diffusion.
Calculation of the transport and relaxation properties of methane. I. Shear viscosity, viscomagnetic effects, and self-diffusion.
复制标题
计算甲烷的输运和弛豫特性。
DOI：
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发表时间：
2008
影响因子：
4.4
通讯作者：
V. Vesovic
中科院分区：
文献类型：
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作者：
R. Hellmann;E. Bich;E. Vogel;A. S. Dickinson;V. Vesovic
在刚性转子近似下，利用最近提出的分子间势能超曲面[R。Hellmann等人，128，214303（2008）]和经典轨迹法。结果报告在稀释气体极限的剪切粘度，粘磁系数，和自扩散的温度范围为80-1500 K。与最佳测量值相比，计算的粘度值在室温下偏高约0.5%，尽管计算值的温度依赖性在210和390 K之间与实验非常一致。对于剪切粘度，计算表明，在二阶近似和由于角动量极化的修正是小的，小于0.7%，在所考虑的温度范围内。计算值与实验粘度数据的非常好的协议表明，刚性转子近似应该是非常合理的三个属性考虑。一般来说，其他测量特性的一致性在实验误差范围内。
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.