玻璃化转变的分子串模型中分子串弛豫模式的计算机模拟

Computer simulation of the string relaxation modes of the molecule-string model for glass transition

基于玻璃化转变的分子串模型的哈密顿量(Hamiltonian),提出了模拟分子串第一和第二弛豫模式的蒙特卡罗(Monte Carlo)模拟方案.模拟得出的第一和第二弛豫模式的弛豫时间,与分子串模型中分子串弛豫方程所预言的结果完全一致,即理论预期和模拟结果相互印证.这不仅说明了分子串模型的分子串弛豫方程、至少是第一和第二弛豫模式的理论预言的正确性,同时也表明了本文所提出的模拟方法的有效性,并进一步明晰了分子串中分子的随机涨落和跃迁运动的图像,也为三态甚至是多态的分子串弛豫动力学研究,以及对进一步模拟分子串之间的复杂相互作用提供依据与思路.

Monte Carlo protocols to simulate the string relaxation modes are proposed according to the Hamiltonian of the molecule-string model for glass transition. The simulated relaxation times of the 1 st and 2 nd modes are consistent with the predictions of the string relaxation equation of the model,thus matually verifying each other. The results show the reasonableness of not only the string relaxation equation,at least the theoretical predictions of the 1 st and 2 nd relaxation modes,but also the proposed simulation method, and further clarify the pictures of the molecule random energy fluctuations and jumps of the molceules in the strings,as well as provide gist and clews to the study of the multi-state molecule string relaxation dynamics and the further simulation of the complex interactions between the molecule strings.