Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface
Reference Values for the Second Virial Coefficient and Three Dilute Gas Transport Properties of Ethane from a State-of-the-Art Intermolecular Potential Energy Surface
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DOI：
10.1021/acs.jced.7b01069
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发表时间：
2018-02-01
期刊：
影响因子：
--
通讯作者：
Hellmann, Robert
中科院分区：
文献类型：
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作者：
Hellmann, Robert
采用先进的计算方法，在（90 ~ 1200）K范围内高精度地测定了乙烷（C2H6, R-170）的第二维里系数、稀气剪切粘度、导热系数和自扩散系数。二阶维里系数采用迈耶采样蒙特卡罗技术进行半经典计算，输运性质采用经典多原子气体动力学理论计算。作为这项工作的一部分，开发了所需的分子间势能面。它是基于高级量子化学从头计算，并被微调为可靠的实验数据的第二个维里系数。计算的热物性值与现有的最佳实验数据非常吻合，建议作为参考值。对于低密度气相的实际应用，提出了完全基于计算值的关系式。
The second virial coefficient and the dilute gas shear viscosity, thermal conductivity, and self-diffusion coefficient of ethane (C2H6, R-170) were determined with high accuracy at temperatures from (90 to 1200) K using advanced computational approaches. The second virial coefficient was calculated semiclassically by means of the Mayer-sampling Monte Carlo technique, while the transport properties were obtained using the classical kinetic theory of polyatomic gases. The required intermolecular potential energy surface was developed as part of this work. It is based on high-level quantum-chemical ab initio calculations and was fine-tuned to reliable experimental data for the second virial coefficient. The computed thermophysical property values are in excellent agreement with the best available experimental data and are recommended as reference values. Correlations based entirely on the calculated values are proposed for practical applications in the low-density gas phase.