本 科 毕 业 设 计（论文）题目：纳米尺度下烷烃化合物润滑机理的分子模拟讨论学生姓名：吕 强学 号：09132307专业班级：材料物理 09-3 班指导老师：胡松青2025 年 6 月 20 日纳米尺度下烷烃化合物润滑机理的分子模拟讨论摘 要本文采纳分子动力学模拟方法，模拟了十六烷润滑薄膜在铁墙面间的限制剪切过程。固体墙面的移动带动润滑薄膜产生流动行为，由于墙面强烈的吸附作用，薄膜平行墙面形成层状结构，润滑薄膜内部发生层间滑移现象，同时墙面的剪切作用导致了分子链沿剪切方向拉伸延长。为了详细地说明润滑薄膜润滑过程的变化，讨论了薄膜厚度、剪切速率和温度对其影响。讨论发现，随着薄膜厚度的增加，层状结构的有序性逐渐降低，层间滑移逐渐减弱，分子结构倾向于平直分布；随着剪切速率的增加，层间滑移和分子拉伸程度明显增强，分子结构更加舒展；随着温度的升高，分子结构的拉伸程度逐渐减弱，分子的弯曲程度增大，分子的柔性增强。关键词：非平衡分子动力学；纳米薄膜；润滑；限制性剪切；润滑机理Molecular simulation studies on the lubrication mechanism of alkane compounds at nano levelAbstractIn this article, molecular dynamics simulations were applied in order to study the process of the thin film of hexadecane. Lubricants were confined between iron walls. The moving solid wall drove the fluid flow, Due to the strong wall affinity, the lubrication molecules tended to organize in strata parallel to the solid walls, and interlayer slip developed inside the lubrication film. In addition, the conformation of the chains had a tendency to stretch in the shear direction by the shear. To discuss the process of the film, we investigated the effect of film thickness, shear rate and temperature on it. The research indicated that the ordering decreased with increasing the film thickness, the degree of interlayer slip receded, the distribution of molecular structures tended to be straight; With the increase of shear rate, interlayer slip and molecular stretching was significant...
