标题： 探测线张力概念至纳米尺度 显示英文标题

标题： Probing the concept of line tension down to the nanoscale

摘要： 一种新的机械方法被开发出来，通过原子尺度模拟探索固-液-气接触线处的线张力概念及其对温度、限制和固/流体相互作用的依赖性。 更准确地说，通过估算在部分润湿孔中形成的直线接触线上以及垂直于该接触线的应力，可以估算线张力，同时避免基于半球形液滴的几何缩放方法固有的缺陷。 发现对于Lennard-Jones流体，线张力随温度和化学势的变化表现出一种普遍行为，所有这些效应都包含在一个简单的接触角参数化中。 理论建模与分子模拟之间的先前差异得到了解决，线张力概念被证明在分子限制下仍然有效。 对于水也观察到了相同的定性行为，但在润湿转变处的线张力会根据所涉及的固/流体相互作用范围的不同而发散或收敛到一个有限值。 显示英文摘要

摘要： 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.