论文标题
批量和受限的分子模拟（1,1,1,3,3-五氟丁烷）
Molecular simulation of bulk and confined (1,1,1,3,3-pentafluorobutane)
论文作者
论文摘要
在这里，我们介绍了批量和约束（1,1,1,1,3,3-五苯甲酰丁烷）的热力学和结构特性，具有不同的碳主链。 DREIDIES力场模型已用于分子动力学方法中。为了研究限制的效果，我们放置了两个石墨烯壁之间（1,1,1,3,3-五烯丁烷）分子。为了研究孔负荷对系统行为的影响，我们已经模拟了相同大小的系统，但是不同的（1,1,1,1,3,3,3-五二硫代丁烷）分子的分子从200到2000年。$ t = 300 $ k的状态方程在所有考虑的系统中都具有单一的peculiarity tateribe tatribe tatribibed tatribibe tatribibe tatribibe tatrifibe tatribibe tatribe tatribibe，从二维径向分布函数中，密度曲线和角度分布我们已经观察到系统分为具有非晶态的层，而不是结晶。
Here we present a computational study of the thermodynamic and structural properties of bulk and confined (1,1,1,3,3-pentafuorobutane) with different lengths of the carbon backbone. The DREIDING force field model has been used in the method of molecular dynamics. In order to study the effect of confinement we have placed (1,1,1,3,3-pentauorobutane) molecules between two graphene walls. In order to study the influence of pore loading on system behavior we have simulated systems of the same size, but with a different number of (1,1,1,3,3-pentauorobutane) molecules, from 200 to 2000. The equations of state at $T = 300$ K in a wide range of densities for all considered systems had a single peculiarity that is attributed to gas-liquid transition. From the two-dimensional radial distribution functions, density profile and angular distribution we have observed the systems split into layers with amorphization rather than crystallization in them.
