高分子链构象性质和溶解性的Monte Carlo模拟

Monte Carlo Simulation on Conformation Properties and Solubility of Polymer Chain

运用Monte Carlo方法对线型高分子链格点模型的构象进行了模拟,研究了单链体系的构象的尺寸(采用均方末端距<R2>,均方回转半径<S2>来表征)、形状(采用平均非球形因子<A>来表征)和溶解性随溶剂与链段间相互作用能的变化情况.结果表明,<R2>、<S2>和<A>随着εPS的增大而减小,具有相同的变化规律;随着Δε增大,溶剂变得越来越不利于溶解,高分子链的形状蜷曲为椭球形,高分子线团相互穿插交叠.

The authors adopt a new Monte Carlo computational method to simulate the linear polymer chain lattice model in single chain system and study the variational situation of the size （measured with the mean-square end-to-end distance 〈 R2 〉 and the mean-square radius of gyration 〈 S2 〉 ）, shape （ measured with the mean aspherieity factor 〈 A 〉 ）, and solubility with changing of the interaction en- ergy between solvent and chain segments. Results indicate that 〈 R2 〉, 〈 S2 〉 and 〈 A 〉 have the same changing rules in that they decrease with the increase of εPS. At the same time, the solvent becomes unfavorable to solve, the polymer chain turns into random clew shape, and the polymer groups overlap with each other therewith.