Viscosity and Interfacial Tension of Binary Mixtures Consisting of Linear, Branched, Cyclic, or Oxygenated Hydrocarbons with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
Viscosity and Interfacial Tension of Binary Mixtures Consisting of Linear, Branched, Cyclic, or Oxygenated Hydrocarbons with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
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DOI：
10.1007/s10765-022-03012-1
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发表时间：
2022-04
影响因子：
2.2
通讯作者：
Tobias Klein;F. Lenahan;Ziwen Zhai;M. Kerscher;J. Jander;T. Koller;M. Rausch;A. Fröba
中科院分区：
文献类型：
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作者：
Tobias Klein;F. Lenahan;Ziwen Zhai;M. Kerscher;J. Jander;T. Koller;M. Rausch;A. Fröba
在本研究中，使用表面光散射（SLS）和平衡分子动力学（EMD）模拟的溶剂和溶质的分子特性的动态粘度和界面张力的二元混合物组成的液体与溶解的气体的影响进行了研究。详细地说，二元混合物组成的线性，支化，环状，或含氧烃和溶质氢，氦，甲烷，水，一氧化碳，或二氧化碳的温度范围（298和573）K和溶质摩尔分数高达0.2之间进行了研究。采用SLS技术，可以在宏观热力学平衡下获得二元混合物的液体动力粘度和界面张力，平均扩展不确定度（覆盖因子k = 2）分别为2.4%和2.3%。虽然EMD模拟能够预测溶解气体对二元混合物界面张力的影响，但模拟未能代表溶解气体对粘度的影响。由于溶剂和溶质分子的系统变化，分子特征的影响，例如，以尺寸、形状或极性的形式，对混合物的热物理性质进行了讨论。溶解二氧化碳，例如，与纯溶剂的性能相比，导致两种性能降低高达60%。另一方面，溶解的氦对纯溶剂的性质只有很小的影响。溶解水的影响被认为是可以忽略不计的混合物与烷烃，但强烈增加这两个属性时，溶解在醇中，这可能是由氢键的形成解释。
In the present study, the influence of the molecular characteristics of the solvent and solute on the dynamic viscosity and interfacial tension of binary mixtures consisting of a liquid with a dissolved gas is investigated using surface light scattering (SLS) and equilibrium molecular dynamics (EMD) simulations. In detail, binary mixtures consisting of linear, branched, cyclic, or oxygenated hydrocarbons and the solutes hydrogen, helium, methane, water, carbon monoxide, or carbon dioxide are studied in the temperature range between (298 and 573) K and for solute mole fractions up to 0.2. With SLS, the liquid dynamic viscosity and interfacial tension of the binary mixtures could be accessed in macroscopic thermodynamic equilibrium with average expanded uncertainties (coverage factork= 2) of (2.4 and 2.3)%, respectively. While EMD simulations were able to predict the influence of the dissolved gases on the interfacial tension of the binary mixtures, the simulations fail to represent the influence of the dissolved gas on the viscosity. Due to the systematic variation of the solvent and solute molecules, the influence of the molecular characteristics, e.g., in the form of size, shape, or polarity, on the thermophysical properties of the mixtures is discussed. Dissolving carbon dioxide, e.g., leads to a reduction of both properties by up to 60% compared to the properties of the pure solvent. Dissolved helium, on the other hand, has only a small influence on the properties of the pure solvent. The influence of dissolved water was found to be negligible in mixtures with an alkane but strongly increases both properties when dissolved in an alcohol, which may be explained by the formation of hydrogen bonds.