论文标题
环己烷的液体和玻璃阶段的二十面体顺序
Icosahedral order in liquid and glassy phases of cyclohexane
论文作者
论文摘要
我们对散装环己烷进行了全原子分子动力学模拟，并通过使用Voronoi Tessellation技术分析了超冷和玻璃状状态中的中等和中等结构。从对系统的势能和分子的径向分布函数的分析中，发现环己烷随着温度降低而被剥离。此外，二十面体样结构在所有温度下都是主要的，并且在超冷的液体中生长，而当温度降低时，面部中心的立方结构不会生长。还确定，二十面体状结构比全面的结构更为主导。扭曲的二十面体网络在低温下在整个系统中传播。我们的模拟证明了二十面体结构的稳定性，即使在非球体分子（例如环己烷）中。
We performed all-atom molecular dynamics simulations for bulk cyclohexane and analysed the short- and medium-range structures in supercooled and glassy states by using the Voronoi tessellation technique. From the analyses of both the potential energy of the system and the radial distribution function of molecules, cyclohexane was found to be vitrified as the temperature decreased. Furthermore, the icosahedral-like structures are dominant at all temperatures and grow in a supercooled liquid, whereas the face-centred cubic structures do not grow when the temperature decreases. It was also ascertained that the icosahedral-like structure is more dominant than the full-icosahedral one. The network of the distorted icosahedron spreads throughout the system at low temperatures. Our simulation demonstrates the stability of the icosahedral structure even in a non-spherical molecule such as cyclohexane.
