Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln, Germany.
J Chem Phys. 2012 Jul 28;137(4):044707. doi: 10.1063/1.4738500.
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a state where it interacts with a structureless flat wall. In a second step, the flat structureless wall is reversibly transformed into an atomistic wall with crystalline structure. The dependence of the interfacial free energy on various parameters such as the wall potential, the density and orientation of the wall is investigated. The conditions are indicated under which a Lennard-Jones crystal partially wets a flat wall.
提出了一种通过分子动力学模拟计算与结构化壁接触的 Lennard-Jones 系统界面自由能的方法。同时考虑了处于（111）取向的本体液体和本体面心立方晶体相。我们的方法基于热力学积分方案，首先将本体 Lennard-Jones 系统可逆地转化为与无定形平板壁相互作用的状态。在第二步中，将无定形平板壁可逆地转化为具有晶体结构的原子壁。研究了界面自由能对各种参数的依赖性，例如壁势、壁的密度和取向。指出了 Lennard-Jones 晶体部分润湿平板壁的条件。
