Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Dissolved CH4, Ne, Kr, R143a, SF6, or R236fa Close to Infinite Dilution,Journal of Chemical & Engineering Data

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Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Dissolved CH4, Ne, Kr, R143a, SF6, or R236fa Close to Infinite Dilution
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2021-04-17 , DOI: 10.1021/acs.jced.1c00084
Maximilian Piszko ₁ , Frances D. Lenahan ₁ , Simon Hahn ₁ , Michael H. Rausch ₁ , Thomas M. Koller ₁ , Tobias Klein ₁ , Andreas P. Fröba ₁

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This work is a continuation of previous studies focusing on the influence of intermolecular interactions on the diffusive mass transport in mixtures consisting of liquids with dissolved gases by determining the Fick diffusion coefficient of the mixtures or self-diffusion coefficient of the gas solutes. Dynamic light scattering, Raman spectroscopy, and molecular dynamics simulations are applied to study the interplay between the liquid structure and diffusive mass transport in binary mixtures consisting of methane, neon, krypton, sulfur hexafluoride, and the two refrigerants R143a and R236fa dissolved in n-hexane or 1-hexanol. Experiments and simulations were performed at the macroscopic thermodynamic equilibrium close to infinite dilution of the solute at temperatures between 303 and 423 K. The obtained Fick diffusion coefficients increase with increasing temperature and are always smaller in mixtures based on 1-hexanol compared to those of n-hexane. For both solvents, a decreasing molar mass of the solutes leads to increasing Fick diffusion coefficients with the exception of methane and neon showing the opposite behavior. Next to a general discussion and comparison with the literature, the present diffusivity data are compared with values predicted by a semiempirical model, which was previously developed to predict mass diffusivities in binary mixtures consisting of n-alkanes or 1-alcohols with dissolved gases close to infinite dilution.

中文翻译：

在的二元混合物的扩散性Ñ己烷或1-己醇溶解CH ₄，氖，氪，R143a按，SF ₆，或R236fa关闭到无限稀释

这项工作是先前研究的继续，其重点是通过确定混合物的Fick扩散系数或气体溶质的自扩散系数，研究分子间相互作用对液体与溶解气体组成的混合物中扩散质量传递的影响。应用动态光散射，拉曼光谱和分子动力学模拟研究了甲烷，氖气，k气，六氟化硫和溶解在n中的两种制冷剂R143a和R236fa组成的二元混合物中液体结构与扩散质量传递之间的相互作用。-己烷或1-己醇。在接近303和423 K的温度下，在接近无限溶质无限稀释的宏观热力学平衡条件下进行了实验和模拟。与n相比，在基于1-己醇的混合物中，获得的Fick扩散系数随温度的升高而增加，并且始终较小。正己烷。对于这两种溶剂，降低的溶质摩尔质量会导致Fick扩散系数增加，但甲烷和氖显示相反的行为。在进行一般性讨论并与文献进行比较之后，将当前的扩散率数据与由半经验模型预测的值进行比较，该模型先前已开发出来用于预测由n组成的二元混合物的质量扩散率-烷烃或1-醇与溶解的气体接近无限稀释。

更新日期：2021-05-13

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