单原子气体第二介电维里系数准确计算

宋渤; 杨敏; 安然; 王晓坡

doi:10.11949/0438-1157.20190579

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单原子气体第二介电维里系数准确计算

热力学 | 更新时间：2020-06-24

- 单原子气体第二介电维里系数准确计算
- Accurate calculations of second dielectric virial coefficient of noble gases
- 化工学报 2019年70卷第S2期页码：50-53
- 作者机构：
  
  1.西安交通大学能源与动力工程学院，陕西西安 710049
  2.内蒙古汇能煤化工有限公司，内蒙古鄂尔多斯 017200
- 作者简介：
  
  宋渤（1986—），男，博士，副教授，song.bo@xjtu.edu.cn
- 基金信息：
  
  国家重点研发计划项目(2016YFE0204200);中国博士后科学基金项目(2018M640985)
- DOI：10.11949/0438-1157.20190579
  中图分类号： TK 123
- 收稿：2019-05-28，
  
  修回：2019-06-12，
  
  纸质出版：2019-09-05
- 稿件说明：
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宋渤, 杨敏, 安然, 王晓坡. 单原子气体第二介电维里系数准确计算[J]. 化工学报, 2019, 70(S2): 50-53

SONG Bo, YANG Min, AN Ran, WANG Xiaopo. Accurate calculations of second dielectric virial coefficient of noble gases[J]. CIESC Journal, 2019, 70(S2): 50-53
宋渤, 杨敏, 安然, 王晓坡. 单原子气体第二介电维里系数准确计算[J]. 化工学报, 2019, 70(S2): 50-53 DOI： 10.11949/0438-1157.20190579.

SONG Bo, YANG Min, AN Ran, WANG Xiaopo. Accurate calculations of second dielectric virial coefficient of noble gases[J]. CIESC Journal, 2019, 70(S2): 50-53 DOI： 10.11949/0438-1157.20190579.

摘要

采用当前文献中已知最佳的从头算势能和极化率计算了多种稀有气体的第二介电维里系数。研究对象包括氦-4、氦-3、氖和氩。根据经典统计力学公式和一二阶量子修正项对第二介电维里系数进行了计算，在此基础上，通过[1/1]帕德近似将研究的温度下限拓展至25 K。第二介电维里系数理论值的不确定度可以由势能和极化率的不确定度进行评估，再结合与文献实验数据的比较可以发现，理论计算结果为计量、仪器标定等领域提供了所需的高精度基础数据。

Abstract

The state-of-the-art

ab initio

potentials and polarizabilities in the literature were used in this work to compute the second dielectric virial coefficient of pure light noble gases. The systems considered here are helium-4

helium-3

neon

and argon. The second dielectric virial coefficient was calculated using the classical statistical-mechanics formulas with quantum corrections up to the second order and the [1/1] Padé approximant was applied to extend the temperature range of the calculated values down to

= 25 K. The possible uncertainty sources of the present predictions and the uncertainty of the theoretical values estimated from the uncertainties of potentials and polarizabilities were identified. The critical assessment of the computed values and the experimental data in the literature with a relative larger uncertainty shows that the calculated values in this work can be used with confidence in research areas relating to the second dielectric virial coefficient of light noble gases.

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references

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