缠结高分子体系中分子扩散的动态MC模拟

来源 :2014年大分子体系理论、模拟与计算研讨会 | 被引量 : 0次 | 上传用户:luyang123456
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  借助动态Monte Carlo模拟,我们研究了不同链长的单分散和二分散缠结高分子熔体的分子链动力学。通过控制测试链周围的分子链长和运动形态,定量地获得了高分子链的扩散系数和标度率,从而有效地表征了管长涨落效应(CLF)和约束松弛效应(CR)对高分子链扩散行为的影响。我们的研究结果表明:(a)分子链的静态结构(分子链的均方回转半径〈RG2(N)〉和均方末端距〈R2(N)〉)在不同的熔体环境中保持不变;然而,(b)熔体环境对分子链的扩散行为产生显著的影响。进一步地,传统流变学理论认为高分子链的自扩散系数的标度率偏离2的原因是管长涨落效应;但是,我们的模拟结果表明缠结高分子熔体扩散系数的标度率偏离2的主要原因是CR效应,而不是CLF效应。
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