Molecular dynamics calculation of the liquid structure up to a solid surface
Molecular dynamics calculation of the liquid structure up to a solid surface
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液体结构直至固体表面的分子动力学计算
DOI：
10.1063/1.434707
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发表时间：
1977
影响因子：
4.4
通讯作者：
E. Praestgaard
中科院分区：
文献类型：
--
作者：
So;ren Toxvaerd;E. Praestgaard
分子动力学技术用于计算与面心立方晶相接触的液相的性质。一个由 1680 个粒子组成的系统通过 Lennard-Jones 势相互作用，通过施加人工边界将其分为两个封闭的子系统，粒子可以在这些边界上相互作用，但不能通过。其中一个子系统被熔化，并获得与共存的液-固本体状态相对应的状态。去除约束并观察到该状态得以维持，这表明系统处于热力学平衡。界面表现出有序性逐渐下降，流体系统中部的结构无法与相同温度和密度的纯液体区分开来。还计算了流体直至没有晶格结构的固体表面的密度分布，其中界面中的分层更为明显。
The technique of molecular dynamics is used to calculate the properties of a liquid phase in contact with a fcc crystal phase. A system of 1680 particles which interact through a Lennard‐Jones potential is divided into two closed subsystems by imposing artificial boundaries across which the particles can interact, but not pass. One of the subsystems is melted and a state corresponding to coexisting liquid–solid bulk states is obtained. The constraint is removed and it is observed that the state is maintained, which suggests that the system is in thermodynamic equilibrium. The interface shows a gradual decline of order, and the structure in the middle of the fluid system cannot be distinguished from that of a pure liquid with the same temperature and density. The density profile is also calculated for a fluid up to a solid surface without lattice structure where the layering in the interface is seen to be more pronounced.