Structure Formation of a Single Polymer Chain in Solution: A Molecular Dynamics Study
Structure Formation of a Single Polymer Chain in Solution: A Molecular Dynamics Study
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DOI：
10.1081/mb-120021574
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发表时间：
2003-01
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影响因子：
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通讯作者：
Susumu Fujiwara;Tetsuya Sato
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文献类型：
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作者：
Susumu Fujiwara;Tetsuya Sato
采用分子动力学模拟方法研究了溶液中高分子单链的结构形成过程。在高温（550K）下，聚合物链在溶液中的随机构象被淬灭到几个较低的温度（300，350和400K）。模拟结果表明：1）在较低的淬火温度（300K）下，首先形成局域取向有序畴，并生长为折叠取向有序结构。2)在较高的淬火温度（400K）下，可以形成环形结构。3)在中间淬火温度（350K）下，可以在形成折叠取向有序结构之前形成环形结构。最后一个特征表明，在350K下的中间环形结构处于亚稳态。我们还发现，它取决于聚合物链的初始构象，是否形成环形结构。
Molecular dynamics simulations are carried out to study the structure formation of a single polymer chain in solution. A random conformation of a polymer chain in solution at high temperature (550K) is quenched to several lower temperatures (300, 350, and 400K). Our simulations show the following characteristics: 1) At lower quenching temperature (300K), local orientationally ordered domains are formed first, and they grow to be a folded orientationally ordered structure. 2) At a higher quenching temperature (400K), a toroidal structure can be formed. 3) At an intermediate quenching temperature (350K), a toroidal structure can be formed before a folded orientationally ordered structure is formed. The last characteristic indicates that an intermediate toroidal structure at 350K is in a metastable state. We also find that it depends on the initial conformation of a polymer chain, whether a toroidal structure is formed or not.