Coil-to-globule transitions of homopolymers and multiblock copolymers.
Coil-to-globule transitions of homopolymers and multiblock copolymers.
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DOI：
10.1063/1.4904888
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发表时间：
2014-12
期刊：
影响因子：
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通讯作者：
Wei Wang;Peng Zhao;Xi Yang;Zhong-yuan Lu
中科院分区：
文献类型：
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作者：
Wei Wang;Peng Zhao;Xi Yang;Zhong-yuan Lu
我们使用集成回火采样方法研究了均聚物和多嵌段共聚物的线圈到球状转变，这是一种新提出的增强采样方法，可以以较低的计算成本有效地对能量空间进行采样。对于均聚物，卷曲到球状结构的转变温度 (Ttr) 通过链的回转半径来确定。转变温度主要依赖于链长 (N)，Ttr ∼ N(-1/2)。对于多嵌段共聚物，线圈到球体的转变可以被识别为一阶，具体取决于嵌段尺寸和嵌段吸引力相互作用的差异。发现一小部分强吸引力块突变为弱吸引力块对线圈到球状转变的影响与突变的位置有关。
We study the coil-to-globule transitions of both homopolymers and multiblock copolymers using integrated tempering sampling method, which is a newly proposed enhanced sampling method that can efficiently sample the energy space with low computational costs. For homopolymers, the coil-to-globule structure transition temperatures (Ttr) are identified by the radius of gyration of the chain. The transition temperature shows a primary scaling dependence on the chain length (N) with Ttr ∼ N(-1/2). For multiblock copolymers, the coil-to-globule transition can be identified as first order, depending on the block size and the difference in attractive interactions of blocks. The influence of mutating a small portion of strongly attractive blocks to weakly attractive blocks on the coil-to-globule transition is found to be related to the position of the mutation.