Chong Song-Ho, Moreno Angel J, Sciortino Francesco, Kob Walter
Institute for Molecular Science, Okazaki 444-8585, Japan.
Phys Rev Lett. 2005 Jun 3;94(21):215701. doi: 10.1103/PhysRevLett.94.215701. Epub 2005 Jun 2.
We use molecular-dynamics computer simulations to study the translational and reorientational dynamics of a glass-forming liquid of dumbbells. For sufficiently elongated molecules the standard strong steric hindrance scenario for the rotational dynamics is found. However, for small elongations we find a different scenario--the weak steric hindrance scenario--caused by a new type of glass transition in which the orientational dynamics of the molecule's axis undergoes a dynamical transition with a continuous increase of the nonergodicity parameter. These results are in agreement with the theoretical predictions by the mode-coupling theory for the glass transition.
我们使用分子动力学计算机模拟来研究哑铃状玻璃形成液体的平移和重定向动力学。对于足够长的分子,发现了旋转动力学的标准强空间位阻情况。然而,对于小的伸长率,我们发现了一种不同的情况——弱空间位阻情况——这是由一种新型玻璃转变引起的,在这种转变中,分子轴的取向动力学随着非遍历性参数的持续增加而经历动态转变。这些结果与玻璃转变的模式耦合理论的理论预测一致。