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首页> 外文期刊>Journal of Physics. Condensed Matter >Structure of bottle-brush brushes under good solvent conditions: A molecular dynamics study
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Structure of bottle-brush brushes under good solvent conditions: A molecular dynamics study

机译：良好溶剂条件下洗瓶刷的结构：分子动力学研究

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摘要

We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained beadspring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are performed. We consider a broad range of parameters and present numerical results for the monomer density profile, density of the untethered ends of the grafted flexible backbones and the correlation function describing the range that neighboring grafted bottle-brushes are affected by the presence of the others due to the excluded-volume interactions. The end beads of the flexible backbones of the grafted bottle-brushes do not access the region close to the rigid backbone due to the presence of the side chains of the grafted bottle-brush polymers, which stretch the chains further in the radial directions. Although a number of different correlation lengths exist as a result of the complex structure of these macromolecules, their properties can be tuned with high accuracy in good solvents. Moreover, qualitative differences with typical bottle-brushes are discussed. Our results provide a first approach to characterizing such complex macromolecules with a standard beadspring model.
机译：我们报告了对刚性骨架上接枝的瓶刷聚合物的模拟研究。使用标准的粗粒珠子弹簧模型，可以在良好的溶剂条件下对此类大分子进行广泛的分子动力学模拟。我们考虑了广泛的参数范围，并给出了单体密度分布图，接枝柔性骨架未束缚末端的密度以及相关函数的数值结果，这些相关函数描述了相邻接枝刷的存在受以下因素影响的范围：排除体积的互动。由于存在接枝的瓶刷聚合物的侧链，所述接枝的瓶刷的柔性主链的端珠不进入靠近刚性主链的区域，所述侧链在径向方向上进一步拉伸链。尽管由于这些大分子的复杂结构而存在许多不同的相关长度，但是它们的性能可以在良好的溶剂中以高精度进行调整。此外，还讨论了与典型奶瓶刷的质量差异。我们的结果提供了第一种方法，用标准的beadspring模型表征此类复杂的大分子。

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