• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Calculation of the transport and relaxation properties of methane.II. Thermal conductivity, thermomagnetic effects, volume viscosity,and nuclear-spin relaxation
【24h】

Calculation of the transport and relaxation properties of methane.II. Thermal conductivity, thermomagnetic effects, volume viscosity,and nuclear-spin relaxation

机译：甲烷的传输和弛豫特性的计算II。导热系数，热磁效应，体积粘度和核自旋弛豫

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Transport properties of pure methane have been calculated in the rigid-rotor approximation using therecently 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 limitfor the temperature range of 80-1500 K. The calculated thermal conductivity values are in verygood agreement with the measured data and correlations. In the temperature range of 310-480 K thecalculated values underestimate the best experimental data by 0.5%-1.0%. We suggest that thecalculated values are more accurate, especially at low and high temperatures, than the currentlyavailable correlations based on the experimental data. Our results also agree well withmeasurements of thermal transpiration and of the thermomagnetic coefficients. We have shown thatalthough the dominant contribution to the thermomagnetic coefficients comes from the Wjjpolarization in the spherical approximation, the contribution of a second polarization, Wj, cannot beneglected nor can a full description of the Wjj polarization. The majority of the volume viscositymeasurements around room temperature are consistent with the calculated values but this is not thecase at high and low temperatures. However, for nuclear-spin relaxation the calculated valuesconsistently exceed the measurements, which are mutually consistent within a few percent.
机译：使用刚提出的分子间势能超表面，已经在刚性转子近似中计算了纯甲烷的传输性质。 Hellmann等人，J。Chem。 Phys.128，214303（2008）]和经典轨迹法。结果报告在80-1500 K的温度范围内的稀气体极限中。计算出的热导率值与实测数据和相关性非常吻合。在310-480 K的温度范围内，计算值低估了最佳实验数据0.5％-1.0％。我们建议计算值比基于实验数据的当前相关性更准确，尤其是在低温和高温下。我们的结果也与热蒸发和热磁系数的测量非常吻合。我们已经表明，尽管对热磁系数的主要贡献来自球面近似中的Wjj极化，但是不能忽略第二极化Wj的贡献，也不能完全描述Wjj极化。室温附近的大多数体积粘度测量值与计算值一致，但高温和低温情况并非如此。但是，对于核自旋弛豫，计算值始终超过测量值，而测量值在几个百分点之内相互一致。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号