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Symmetry-breaking in cumulative measures of shapes of polymer models

机译:聚合物模型形状累积度量中的对称性破缺

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Using numerical simulations we investigate shapes of random equilateral open and closed chains, one of the simplest models of freely fluctuating polymers in a solution. We are interested in the 3D density distribution of the modeled polymers where the polymers have been aligned with respect to their three principal axes of inertia. This type of approach was pioneered by Theodorou and Suter in 1985. While individual configurations of the modeled polymers are almost always nonsymmetric, the approach of Theodorou and Suter results in cumulative shapes that are highly symmetric. By taking advantage of asymmetries within the individual configurations, we modify the procedure of aligning independent configurations in a way that shows their asymmetry. This approach reveals, for example, that the 3D density distribution for linear polymers has a bean shape predicted theoretically by Kuhn. The symmetry-breaking approach reveals complementary information to the traditional, symmetrical, 3D density distributions originally introduced by Theodorou and Suter.
机译:使用数值模拟,我们研究了随机等边开环和闭环的形状,这是溶液中自由波动的聚合物的最简单模型之一。我们对建模聚合物的3D密度分布感兴趣,其中聚合物已相对于它们的三个惯性主轴对齐。这种方法是1985年由Theodorou和Suter率先提出的。虽然建模聚合物的各个构型几乎总是不对称的,但Theodorou和Suter的方法却导致了高度对称的累积形状。通过利用单个配置中的不对称性,我们以显示其不对称性的方式修改了对齐独立配置的过程。例如,这种方法揭示了线性聚合物的3D密度分布具有Kuhn理论上预测的豆形。打破对称性的方法揭示了Theodorou和Suter最初引入的传统对称3D密度分布的补充信息。

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