Tokuyama Michio, Terada Yayoi
Institute of Fluid Science, Tohoku University, Sendai, 980-8577, Japan.
J Phys Chem B. 2005 Nov 17;109(45):21357-63. doi: 10.1021/jp0544383.
Extensive molecular dynamics simulations are performed at 6% polydispersity to investigate the phase diagram of a polydisperse hard-sphere fluid and the dynamical behavior in each phase. As the volume fraction phi is increased, the existence of a supercooled liquid is suggested above phi = 0.5524 by the mean-field analysis proposed recently. The first-order phase transition from supercooled liquid to crystal is then shown to occur around phi = 0.5630. The occurrence of re-entrant melting, a first-order phase transition from crystal to supercooled liquid, is also found around phi = 0.5715. The existence of the glass transition is thus suggested, even in the hard-sphere fluid with small polydispersity.
在6%的多分散性条件下进行了广泛的分子动力学模拟,以研究多分散硬球流体的相图以及各相中的动力学行为。随着体积分数φ的增加,最近提出的平均场分析表明,在φ = 0.5524以上存在过冷液体。然后表明,从过冷液体到晶体的一级相变发生在φ = 0.5630左右。还发现在φ = 0.5715左右发生重入熔化,即从晶体到过冷液体的一级相变。因此,即使在多分散性较小的硬球流体中,也表明存在玻璃化转变。