球形和圆柱形液滴在石墨烯层上的润湿和接触线效应：比较分子动力学研究
Wetting and contact-line effects for spherical and cylindrical droplets on graphene layers: A comparative molecular-dynamics investigation
摘要：
在分子动力学（MD）模拟中，水分子和石墨表面之间的相互作用通常被建模为氧和碳原子之间的简单Lennard-Jones势。一种可能的方法调整这个参数包括模拟一个水纳米液滴在一个平坦的石墨表面，测量平衡接触角，外推到一个宏观液滴的限制，并最终匹配这个量的实验结果。考虑到最近的证据表明，水在石墨平面上的接触角比以前报道的要高得多，我们估计了最近的SPC/Fwwater模型的氧-碳相互作用。结果表明，该值约为0.2 kJ/mol，远低于先前的估计。然后，我们进行模拟的圆柱形水长丝石墨表面上，为了比较和相关的接触角从这两个不同的系统。结果表明，修改后的杨氏方程不描述之间的关系接触角和液滴尺寸的情况下，非常小的系统和不同的贡献来自接触线张力应考虑在内。
英文摘要：
In Molecular Dynamics (MD) simulations, interactions between water molecules and graphitic surfaces are often modeled as a simple Lennard-Jones potential between oxygen and carbon atoms. A possible method for tuning this parameter consists of simulating a water nanodroplet on a flat graphitic surface, measuring the equilibrium contact angle, extrapolating it to the limit of a macroscopic droplet and finally matching this quantity to experimental results. Considering recent evidence demonstrating that the contact angle of water on a graphitic plane is much higher than what was previously reported, we estimate the oxygen-carbon interaction for the recent SPC/Fwwater model. Results indicate a value of about 0.2 kJ/mol, much lower than previous estimations. We then perform simulations of cylindrical water filaments on graphitic surfaces, in order to compare and correlate contact angles resulting from these two different systems. Results suggest that modified Young's equation does not describe the relation between contact angle and drop size in the case of extremely small systems and that contributions different from the one deriving from contact line tension should be taken into account.
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