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高分子链分子量巨大而且分散,结构复杂多变,存在大量不确定的问题,给理论和实验研究造成许多困难。本文建立了一种基于高分子Monte Carlo模拟算法,分析分子蠕动阻力的模型。用链动力学法构造8配位点键长涨落格子链多链体系,通过高分子链的运动使任意的初始有序态演化到平衡态,可同时获得体系的动态和静态性质。将重要性抽样法和高分子多链体系的链动力学构造法,在键长涨落模型中结合起来,形成多链体系的链动力学求解法。引入空格扩散算法,用以研究高浓度态的高分子体系。统计平衡后元胞内高分子多链体系在链动力学算法作用下蠕动失败机率,对高聚物多链体系内分子蠕动的困难程度的定量模拟,能更直观分析高分子玻璃化转变的现象。
The macromolecular chains are huge and disperse, the structure is complex and changeable, and there are a large number of uncertainties, which cause many difficulties for theoretical and experimental research. In this paper, we build a model based on polymer Monte Carlo simulation algorithm to analyze molecular creep resistance. By using chain kinetic method, the lattice-chain multi-chain system with eight coordination points is constructed, and any initial ordered state evolves to an equilibrium state through the movement of the polymer chain. The dynamic and static properties of the system can be simultaneously obtained. The importance sampling method and the chain kinetic construction method of polymer multi-chain system are combined in the bond-length fluctuation model to form a chain kinetic solution method of multi-chain system. The introduction of space diffusion algorithm for the study of high concentrations of polymer systems. Statistical stability of the intracellular macromolecular multi-chain system under the action of the chain kinetic algorithm peristalsis probability of failure, the polymer multi-chain system within the molecular simulation of the degree of difficulty in the quantitative simulation can more intuitive analysis of the phenomenon of polymer glass transition .