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Extended conformations of isolated molecular bottle-brushes: Influence of side-chain topology

机译：孤立的分子瓶刷的扩展构象：侧链拓扑的影响

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A Monte Carlo study is presented to discuss the influence of the side-chain topology on the enhancement of the persistence length of a molecular bottle-brush in a dilute athermal solution due to the excluded volume interactions between the side chains. The structures investigated consisted of freely jointed backbones of 100 hard spheres (beads) of diameter 1 to which 50 equally flexible side chains were grafted. The diameter of the side-chain beads was varied from 1 to 3 in the same units. For every given size of the side-chain bead, the length of the side chains was varied from 4 to 20 beads. The ratio between the persistence length and the bottle-brush diameter, which is the determining factor for lyotropic behavior of conventional semi-flexible chains, was found to be almost independent of the side-chain length. At the same time, it was found to increase considerably with increasing size of the side-chain beads, suggesting that by a proper choice of the chemistry lyotropic behavior of molecular bottle-brushes due to excluded-volume interactions between the side chains might be achieved. Moreover, relatively short side chains can be used since the side-chain length has only a minor influence on the ratio between the persistence length and the diameter. These findings are in a good agreement with recent experimental observations. [References: 26]
机译：提出了蒙特卡洛研究，以讨论侧链拓扑结构对稀释的无热溶液中分子瓶刷的持久性长度增加的影响，这是由于侧链之间不存在体积相互作用所致。研究的结构由100个直径为1的硬球（珠）的自由连接的骨架组成，上面接有50个同样柔性的侧链。侧链珠的直径以相同单位从1到3不等。对于每个给定尺寸的侧链珠，侧链的长度从4至20个珠变化。发现持久长度和瓶刷直径之间的比率是常规半柔性链的溶致行为的决定因素，几乎与侧链长度无关。同时，发现随着侧链珠粒尺寸的增加，该值会显着增加，这表明通过适当选择分子瓶刷的化学溶致性行为，可能会由于侧链之间的排他体积相互作用而实现。 。而且，由于侧链的长度对持久长度与直径之比的影响很小，所以可以使用较短的侧链。这些发现与最近的实验观察非常吻合。 [参考：26]

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