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Moving mechanisms of the three-phase contact line in a water-decane-silica system

机译：水 - 癸烷 - 二氧化硅系统中三相接触线的移动机制

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摘要

The movement of the three-phase contact line with chain molecules in the liquid phase displays more complex mechanisms compared to those in the usual liquid-liquid-solid systems and even to the gas-liquid-solid systems controlled by the traditional single-molecule adsorption-desorption mechanisms. By introducing decane molecules with chain structures, we demonstrate from molecular dynamics insights that the moving mechanism of the contact line in a water-decane-silica system is totally different from traditional mechanisms. Three different wettability-related moving mechanisms including "Roll up", "Piston" and "Shear" are revealed corresponding to the hydrophilic, intermediate and hydrophobic three-phase wettability, respectively. In the "Roll up" mechanism, the decane molecules are rolled up by the competitively adsorbed water molecules and then move forward under the driving force; when the "Piston" mechanism happens, the decane molecules are pushed by the piston-like water phase owing to the comparable adsorption interactions of the two liquids on the solid surface; in the "Shear" mechanism, the contact line is hard to drive due to the stronger decane-silica interactions but the decane molecules far away from the solid surface will move forward. Besides, the time-averaged velocity of the moving contact line is greatly related to the moving mechanisms. For the "Roll up" mechanism, the contact line velocity increases first and then reaches a steady value; for the "Piston" mechanism, the contact line velocity has a maximum value at the start-up stage and then decreases to a stable value; for the "Shear" mechanism, the contact line velocity fluctuates around zero due to the thermal fluctuation of the molecules. Additionally, the mean distance from Molecular Kinetics Theory increases with decreasing hydrophilicity and the displacement frequency in "Roll up" mechanism is 2 orders of magnitude higher than that in the "Piston" mechanism, further demonstrating the different moving mechanisms from a quantitative point of view.
机译：与通常的液 - 液 - 固体系统中的那些，液相中的链分子的三相接触线与液相链分子的运动显示出更复杂的机制，甚至是由传统单分子吸附控制的气液固体体系 - 吸附机制。通过与链结构引入癸烷分子，我们从分子动力学的见解表明，在水 - 癸烷的二氧化硅系统中的接触线的移动机构是从传统机制完全不同。与亲水性，中间体和疏水三相润湿性分别揭示了三种不同的润湿性相关的移动机制，包括“卷起”，“活塞”和“剪切”。在“卷起”机制中，冰烷分子被竞争性吸附的水分子卷起，然后在驱动力下向前移动;当“活塞”机构发生时，由于固体表面上的两个液体的相当吸附相互作用，癸烷分子被活塞状水相推动;在“剪切”机构中，由于较强的癸烷 - 二氧化硅相互作用，接触线很难驱动，但远离固体表面的癸烷分子将向前移动。此外，移动接触线的时间平均速度与移动机构大大相关。对于“卷起”机构，接触线速度首先增加，然后达到稳定值;对于“活塞”机构，接触线速度在启动阶段具有最大值，然后降低到稳定值;对于“剪切”机构，由于分子的热波动，接触线速度波动为零。另外，来自分子动力学理论的平均距离随着亲水性的降低而增加，“卷起”机构中的位移频率是高于“活塞”机构的2个数量级，进一步展示了从定量的观点来看的不同移动机制。

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  • 来源
    《RSC Advances》 |2019年第6期|共10页
  • 作者

    Zheng Wenxiu; Sun Chengzhen; Wen Boyao; Bai Bofeng;

  • 作者单位

    Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Shaanxi Peoples R China;

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