玻璃化转变的分子串模型中分子串弛豫动力学的计算机模拟

Computer Simulating the Relaxation Dynamics of the Molecule Strings of the Molecule-string Model for Glass Transition

基于玻璃化转变的分子串模型的分子串哈密顿量(Hamiltonian),提出了模拟分子串的弛豫动力学的蒙特卡罗(Monte Carlo)模拟方案.模拟得出的直分子串的弛豫时间,与分子串模型的弛豫方程所预言的第一弛豫模式的弛豫时间完全一致,即理论预期和模拟结果相互印证.这不仅说明分子串模型的分子串弛豫方程至少是第一弛豫模式的理论预言的正确性,同时也说明本文所提出的模拟方法的正确性,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了依据与思路。

Monte Carlo protocols to simulate the molecule string relaxation dynamics are proposed according to the molecule string Hamiltonian of the molecule-string model for glass transition. The simulated relaxation times of the straight molecule strings are consistent with the predictions of the first relaxation mode of the molecule string relaxation equation of the model, i.e. verifying each other. The results indicate that the rationalities of not only the string relaxation equation, at least the theoretical predictions of the first relaxation mode, but also the proposed simulation method, and further clarify the pictures of the molecule random energy fluctuations and jump movements in the strings, as well as provide gist and clews to the studies of the multi-state molecule string relaxation dynamics and the farther simulations of the complex interactions between the molecule strings.