中文摘要：

用聚合物的分子的动力学(MD ) 模拟一致力量地(PCFF ) 被采用在 373 K 在 nanogap 调查压力和 squalane 电影的厚度依赖者密度与三不同起始的电影厚度，并且为大量压力。MD 模拟预言的相等的密度与实验数据相比。结果证明 squalane 原子趋于形成层平行到限制底层但是 squalane 分子的取向在整个这部电影是不规则的。另外，不同排除的体积没在这部电影和底层的接口被发现。而且，与一样的起始的电影厚度 h ₀, ，有增加压力的电影厚度 h 和压缩的可能性减少，而是压缩的可能性为有不同起始的电影厚度的电影是类似的。MD 模拟与最大的起始的电影厚度(9.44 nm ) 预言的相等的密度对 Tait 方程的价值精确。有足够的起始的电影厚度的 MD 模拟能精确地并且方便地预言润滑剂的体积密度。

英文摘要：

Molecular dynamics（MD） simulations using the polymer consistent force field（PCFF） were adopted to investigate the pressure and thickness dependent density of squalane film in a nanogap at 373 K, with three different initial film thicknesses, and for a wide range of pressures. The equivalent densities predicted by MD simulations were compared with the empirical data. Results show that the squalane atoms tend to form layers parallel to the confining substrates but the orientations of squalane molecules are irregular throughout the film. In addition, distinct excluded volumes are not found at the interfaces of the film and substrates. Furthermore, with the same initial film thickness h_0, the film thickness h and compressibility decrease with increasing pressure, but the compressibility is similar for films with different initial film thicknesses. The equivalent densities predicted by MD simulations with the maximum initial film thickness（9.44 nm） are accurate to the values of Tait equation. The MD simulation with adequate initial film thickness can accurately and conveniently predict the bulk densities of lubricants.