Lewis-Wahnström邻三联苯模型的结晶
Crystallization of the Lewis-Wahnström ortho-terphenyl model
摘要：
结晶过程中观察到长分子动力学模拟弯曲三聚体，分子模型提出的路易斯和Wahnström邻三联苯。在晶体中，组成刚性分子的三个球体位于体心立方晶格的位置附近，三聚体键角几乎是这种结构的最佳选择。晶体表现出取向无序，分子沿三个笛卡尔轴随机排列（立方取向有序的一个例子）。的旋转和平移迁移率表现出只有适度的结晶，分别减少了10和3倍。转动弛豫确实从液体中的德拜样变化到晶体中的大角度跳跃。我们考虑了三聚体优于单原子液体的玻璃形成能力的起源。
英文摘要：
Crystallization is observed during long molecular dynamics simulations of bent trimers, a molecular model proposed by Lewis and Wahnström for ortho-terphenyl. In the crystal, the three spheres that make up the rigid molecule sit near sites of a body centered cubic lattice, the trimer bond angle being almost optimal for this structure. The crystal exhibits orientational disorder with the molecules aligned randomly along the three Cartesian axis (an example of cubatic orientational order). The rotational and translational mobilities exhibit only modest decreases on crystallization, by factors of 10 and 3 respectively. The rotational relaxation does change from Debye-like in the liquid to large angle jumps in the crystal. We consider the origin of the superior glass forming ability of the the trimer over the monatomic liquid.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
