Soft Condensed Matter Group, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands.
J Phys Condens Matter. 2010 Mar 17;22(10):104114. doi: 10.1088/0953-8984/22/10/104114. Epub 2010 Feb 23.
We use extensive event-driven molecular dynamics simulations to study the thermodynamic, structural and dynamic properties of hard-sphere glasses. We determine the equation of state of the metastable fluid branch for hard spheres with a size polydispersity of 10%. Our results show a clear jump in the slope of the isothermal compressibility. The observation of a thermodynamic signature at the transition from a metastable fluid to a glassy state is analogous to the abrupt change in the specific heat or thermal expansion coefficient as observed for molecular liquids at the glass transition. The dynamic glass transition becomes more pronounced and shifts to higher densities for longer equilibration times.
我们使用广泛的事件驱动分子动力学模拟来研究硬球玻璃的热力学、结构和动态性质。我们确定了尺寸多分散性为 10%的硬球亚稳流体支的状态方程。我们的结果显示出等温和压缩系数斜率的明显跳跃。在亚稳流体向玻璃态转变过程中观察到热力学特征类似于在玻璃转变时观察到的分子液体比热或热膨胀系数的突然变化。对于更长的平衡时间，动态玻璃转变变得更加明显，并向更高的密度移动。
