Diffusion Coefficients of a Highly Nonideal Ternary Liquid Mixture: Cyclohexane–Toluene–Methanol,Industrial & Engineering Chemistry Research

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Diffusion Coefficients of a Highly Nonideal Ternary Liquid Mixture: Cyclohexane–Toluene–Methanol
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-11-15 , DOI: 10.1021/acs.iecr.8b04385
Tatjana Janzen ₁ , Jadran Vrabec ₁

Affiliation

To better understand diffusion phenomena in highly nonideal ternary liquid mixtures, cyclohexane–toluene–methanol is studied by equilibrium molecular dynamics (EMD) simulation. Intradiffusion and Maxwell–Stefan (MS) diffusion coefficients, being strictly kinetic properties, are predicted by EMD over the entire composition range at ambient conditions. The thermodynamic contribution to the Fick diffusion coefficients is studied with an excess Gibbs energy model. Predictive results from the combination of these two approaches are in convincing agreement with experimental Fick diffusion coefficient data. Different aspects determining the composition dependence of diffusion coefficients, such as their behavior at the binary limits, hydrogen bonding, and stability criteria, are discussed. While the intradiffusion coefficients exhibit only a weak composition dependence, the MS diffusion coefficients are strongly affected by the nonideality of the present mixture. Fick diffusion coefficients reveal pronounced diffusive coupling effects and are mainly governed by the thermodynamic contribution, especially in the vicinity of the miscibility gap.

中文翻译：

高度非理想三元液体混合物的扩散系数：环己烷-甲苯-甲醇

为了更好地理解高度不理想的三元液体混合物中的扩散现象，通过平衡分子动力学（EMD）模拟研究了环己烷-甲苯-甲醇。EMD预测，在环境条件下，整个成分范围内，Intradiffusion和Maxwell–Stefan（MS）扩散系数都是严格的动力学性质。用过量的吉布斯能量模型研究了热力学对菲克扩散系数的贡献。这两种方法结合的预测结果令人信服，与实验性Fick扩散系数数据吻合。讨论了确定扩散系数的成分依赖性的不同方面，例如扩散系数在二元极限下的行为，氢键和稳定性标准。尽管内部扩散系数仅表现出较弱的成分依赖性，但MS扩散系数受本混合物非理想性的强烈影响。菲克扩散系数显示出显着的扩散耦合效应，并且主要受热力学影响，特别是在混溶间隙附近。

更新日期：2018-11-15

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