取向玻璃体系中分子之间取向关联的模型化及其模拟与分析

Modeling the inter-molecular orientational correlation in orientational glassformers and the simulation analysis

提出了一个描述取向玻璃系统中分子间取向关联的有效键模型.基于该模型对该系统中分子之间取向关联的拓扑结构进行了计算机模拟.结果表明当成键概率较小时,成键分子大部分以分子串的形式出现,并基于概率分析对此现象进行了解释.深入地,用分子串模型对模拟结果进行了分析,并且基于分析结果讨论了分子串模型的合理性和可行性.

An effective bond model is proposed to describe the inter-molecule orientational correlation in orientational glassformers. The topological structures of the orientational correlation in the system are computer-smulated based upon the model. The results indicate that most of the bonding molecules appear in the form of molecular strings, and the phenomenon is explained using the probability theory. Furthermore, the simulated results are analyzed according to the string-model, and the rigourousness and feasibility of the model are discussed.