A new method is developed for correlating the static dielectric constant of polar fluids over wide ranges of conditions where few experimental data exist. Molecular dynamics simulations are used to establish the temperature and density dependence of the Kirkwood g-factor, and also the functional form for the increase of the effective dipole moment with density. Most parameters in the model are obtained entirely from simulation; a single proportionality constant is adjusted to obtain agreement with the limited experimental data. The method is applied to hydrogen sulfide (H2S) and sulfur dioxide (SO2), both of which are important in geochemistry but have only a few dielectric data available. The resulting correlations agree well with the available liquid data, obey physical boundary conditions at low density and at high temperature, and interpolate in density and temperature in a physically reasonable manner. In addition, we present a more conventional correlation for the dielectric constant of sulfur hexafluoride, SF6, where more data are available.

中文翻译：

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$$\hbox {H}_{2}\hbox {S}$$ H 2 S 、$$\hbox {SO}_{2}$$ SO 2 和 $$\hbox { 的介电常数的相关性SF}_{6}$$ SF 6

开发了一种新方法，用于在几乎没有实验数据的广泛条件下关联极性流体的静态介电常数。分子动力学模拟用于建立柯克伍德 g 因子的温度和密度依赖性，以及有效偶极矩随密度增加的函数形式。模型中的大部分参数完全通过仿真获得；调整单个比例常数以获得与有限实验数据的一致。该方法适用于硫化氢 (H2S) 和二氧化硫 (SO2)，这两种物质在地球化学中都很重要，但只有很少的介电数据可用。由此产生的相关性与可用的液体数据非常吻合，在低密度和高温下遵守物理边界条件，并以物理上合理的方式插入密度和温度。此外，我们还提供了六氟化硫 SF6 介电常数的更传统的相关性，其中有更多数据可用。