论文标题
探测线张力的概念向下纳米级
Probing the concept of line tension down to the nanoscale
论文作者
论文摘要
开发了一种新型的机械方法，以通过原子级模拟探索固体液体蒸气接触线的线张力概念以及其对温度，限制和固体/流体相互作用的依赖。更确切地说，通过估计沿部分湿孔内形成的直接接触线正常施加的应力，可以估算线张力，同时避免基于半球形下降的几何缩放方法固有的陷阱。发现Lennard-Jones流体的线张力遵循具有温度和化学势效应的通用行为，这些行为都包含在简单的接触角参数化中。解析了理论建模和分子模拟之间的以前差异，并且线张力概念被证明对分子限制是可靠的。观察到水的定性行为相同，但是根据湿度的固定/流体相互作用的范围，润湿过渡时的线张力分流或收敛到有限的值。
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More precisely, by estimating the stresses exerted along and normal to a straight contact line formed within a partially wet pore, the line tension can be estimated while avoiding the pitfalls inherent to the geometrical scaling methodology based on hemispherical drops. The line tension for Lennard-Jones fluids is found to follow a generic behavior with temperature and chemical potential effects that are all included in a simple contact angle parameterization. Former discrepancies between theoretical modeling and molecular simulation are resolved, and the line tension concept is shown to be robust down to molecular confinements. The same qualitative behavior is observed for water but the line tension at the wetting transition diverges or converges towards a finite value depending on the range of the solid/fluid interactions at play.
