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 local 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 local structure even in a non-spherical molecule such as cyclohexane.

我们对整体环己烷进行了全原子分子动力学模拟，并使用Voronoi镶嵌技术分析了过冷和玻璃态的短程和中程结构。从系统的势能和分子的径向分布函数的分析，发现环己烷随着温度降低而玻璃化。此外，二十面体状的局部结构在所有温度下均占优势，并在过冷的液体中生长，而面心立方结构在温度降低时不会生长。还确定了二十面体状结构比完整的二十面体结构更占优势。扭曲的二十面体网络在低温下遍布整个系统。