金刚石平板间水膜的分子动力学模拟
Molecular dynamics simulations of ultrathin water film confined between flat diamond plates
摘要：
采用分子动力学模拟对原子级刚性金刚石平板间的水膜进行了模拟。对于水分子，采用TIP4P模型，计算了一个和两个分子直径的膜厚。研究了在不同的外载荷和剪切力作用下系统的动力学和平衡特性。外部载荷的增加导致膜转变为类固态。这表现在扩散常数的减小和液体分子进入准离散层的有序化中。对于双层膜，在高载荷下，分子也变得平行于表面有序。得到了摩擦力及其平均值随载荷的变化规律。在一般情况下，所研究的模型的行为是一致的实验结果与简单的液体与球形分子。
英文摘要：
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules. Dynamical and equilibrium characteristics of the system for different values of the external load and shear force are investigated. An increase of the external load causes the transition of the film to a solidlike state. This is manifested in the decreasing of the diffusion constant and in the ordering of the liquid molecules into quasidiscrete layers. For two-layer film under high loads molecules also become ordered parallel to the surfaces. Time dependencies of the friction force and the changes of its average value with the load are obtained. In general, the behaviour of the studied model is consistent with the experimental results obtained for simple liquids with spherical molecules.
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