高分子蠕动Monte Carlo模拟应用研究

Study on the Application of Monte Carlo Simulation in Macromolecule Vermiculation

Monte Carlo方法与常规的数值计算相比:算法比较简单,可以模拟系统的变化过程,对于观察高分子链段的运动有独到之处。Delphi7.0具有编程语言简单,系统功能强大等特点,受到研究者的推崇。本文将二者结合开发了一种用于模拟高分子蠕动的分析软件,该软件使用旋转异构态构造的链动力学模型,通过改变体系条件参数,例如:聚合物的分子量大小、环境温度等,研究高分子链段的蠕动行为。通过与淀粉的玻璃化转变温度与其分子量关系的实验研究结果进行比较,发现二者具有同样的趋势,这表明用该软件进行模拟计算是有效的。

Compared Monte Carlo method with the conventional numerical calculation, the Monte Carlo method has the advantages of the algorithm simplicity, the change process of the system simulated easily for the observation of polymer chain motion. Delphi7. 0 programming language has simple and powerful features, which is widely respected by researchers. In this paper, combined Monte Carlo method and Delphi7.0 programming language, the simulation software was developed for the analysis of the macromolecule vermieulation. The chain dynamics model of the rotational isomeric state structure was use in the software. Through changing the system parameters, such as the size of molecular weight, the ambient temperature, the creep behavior of polymer was studied. A comparison of the results obtained from the simulation calculations with ones from the experiments for the relation of the glass transition temperature and the molecular weight of starch shows that the two results have the same trend and the program is effectively for used the simulation calculation of the maeromoleeule vermiculation.