Thermophysical Properties of Dilute Hydrogen Sulfide Gas
Thermophysical Properties of Dilute Hydrogen Sulfide Gas
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DOI：
10.1021/je3000926
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发表时间：
2012-04-01
期刊：
影响因子：
--
通讯作者：
Vesovic, Velisa
中科院分区：
文献类型：
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作者：
Hellmann, Robert;Bich, Eckard;Vesovic, Velisa
新的，简单的，实用的剪切粘度，自扩散系数，体积粘度和导热系数的硫化氢在零密度的极限的相关性，以及第二压力维里系数的相关性。的相关性是基于从一个高度准确的，完全量子力学，从头计算势能面产生的热物理性质的值。对相当稀缺的实验数据的热物理性质的计算值的验证表明，最准确的数据集的一个很好的协议。进行的分析表明，相关值提供了最可靠的，准确的，和内部一致的硫化氢的热物理性质的代表。的相关性延伸的温度范围内（180至2000）K的行为的每个传输属性是由一个独立的相关性的适当的有效碰撞截面作为温度的函数，而第二压力维里系数的行为直接表示为温度的函数。所提出的输运性质相关性的不确定性从（300至700）K温度范围内的剪切粘度的+/-0.4%变化到体积粘度的+/-5.0%。第二维里系数关联式的不确定度在400 K以上为+/-1 cm（3）·mol（-1）量级，在180 K降至+/-30 cm（3）·mol（-1
New, simple, and practical correlations for shear viscosity, self-diffusion coefficient, bulk viscosity, and thermal conductivity of hydrogen sulfide in the limit of zero density are provided, together with a correlation for the second pressure virial coefficient. The correlations are based on the values of thermophysical properties generated from a highly accurate, fully quantum-mechanical, ab initio potential energy surface. The validation of the computed values of thermophysical properties against the rather scarce experimental data demonstrates an excellent agreement with the most accurate data sets. The analysis undertaken indicates that the correlated values provide the most reliable, accurate, and internally consistent representation of thermophysical properties of hydrogen sulfide. The correlations extend over the temperature range (180 to 2000) K The behavior of each transport property is represented by an independent correlation of the appropriate effective collision cross section as a function of temperature, while the behavior of the second pressure virial coefficient is directly represented as a function of temperature. The uncertainty of the proposed transport property correlations varies from +/- 0.4 % for the shear viscosity in the temperature range (300 to 700) K to +/- 5.0 % for the bulk viscosity. The uncertainty of the second pressure virial coefficient correlation is estimated to be of the order of +/- 1 cm(3).mol(-1) at temperatures above 400 K, decreasing to +/- 30 cm(3).mol(-1) at 180 K