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首页> 外文期刊>Computer physics communications >Nanodroplets on a solid plane: wetting and spreading in a Monte Carlo simulation
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Nanodroplets on a solid plane: wetting and spreading in a Monte Carlo simulation

机译：固体平面上的纳米液滴：在蒙特卡洛模拟中润湿和扩散

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The wetting behavior and spreading dynamics of small polymer melt droplets in the course of transition from partial to complete wetting conditions on a flat structureless solid substrate have been studied by dynamic Monte Carlo simulation. From the density profiles of the drops we determine the contact angles at varying strength of the van der Waals surface forces in the whole interval of partial wetting. The validity of Young's equation is then tested whereby the surface tension o the melt/vapor interface is derived independently from interfacial fluctuation analysis, and the surface free energy of the melt at the substrate-from the anisotropy of the local pressure at the wall. The bending rigidity of the melt/vapor interface turns out negative, as recently predicted for short-range interactions. We carry out computer experiments which show that Tanner's law for the kinetics of drop spreading holds also on nanoscopic scales. The observed density profiles of spreading droplets confirm earlier predictions that the central cap-shaped region of the droplets shrinks at the expense of a transition region ("foot") surrounded by a precursor film which is roughly one monolayer thick. At later times the precursor film breaks into individual polymer chains and advances in typically diffusive manner as found in laboratory experiments. Eventually we investigate the impact of line tension on nanodroplets behavior at varying strength of adhesion and demonstrate that the Gretz equation which incorporates line tension into Young's rule holds even on nanoscale and predicts important properties of the drops subject to droplet size.
机译：通过动态蒙特卡洛模拟研究了在扁平的无结构固体基质上，从部分润湿条件转变为完全润湿条件时，聚合物熔体小液滴的润湿行为和扩散动力学。根据液滴的密度分布，我们确定在部分润湿的整个时间间隔内，范德华表面力在变化强度下的接触角。然后测试Young方程的有效性，从而独立于界面波动分析得出熔体/蒸汽界面的表面张力以及熔体在基板上的表面自由能-由壁处局部压力的各向异性引起。如最近对短程相互作用的预测，熔体/蒸汽界面的抗弯刚度为负。我们进行的计算机实验表明，液滴扩散动力学的坦纳定律在纳米尺度上也成立。观察到的散布的液滴的密度分布证实了较早的预测，即液滴的中心帽状区域收缩的代价是被被一个单层厚的前体膜包围的过渡区域（“脚”）。在以后的时间里，前体膜会断裂成单独的聚合物链，并以实验室实验中发现的典型扩散方式前进。最终，我们研究了在不同的粘合强度下，线张力对纳米液滴行为的影响，并证明了将线张力纳入杨氏法则的Gretz方程甚至在纳米尺度上都成立，并预测了受液滴大小影响的液滴的重要性能。

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