Molecular Dynamics Simulation for Structure Formation of Single Polymer Chain in Solution
Molecular Dynamics Simulation for Structure Formation of Single Polymer Chain in Solution
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DOI：
10.1143/jpsj.75.024605
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发表时间：
2006-02
影响因子：
1.7
通讯作者：
Susumu Fujiwara;M. Hashimoto;T. Itoh;Hiroaki Nakamura
中科院分区：
文献类型：
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作者：
Susumu Fujiwara;M. Hashimoto;T. Itoh;Hiroaki Nakamura
用分子动力学模拟方法研究了显性溶剂分子溶液中单链聚合物的结构形成过程。通过从随机构象在高温下淬火，在低温下形成取向有序结构。在T≥为350K时，整体和局部取向有序的生长是逐步进行的，而在T=300K时是渐进的。通过对平行有序过程的详细分析，发现聚合物链的构象首先发生变化，然后开始发生平行有序。与真空中孤立高分子链的模拟结果相比较，确定了溶液中形成的定向有序结构的杆长是真空中的2-3倍。
The structure formation of a single polymer chain in solution with explicit solvent molecules is investigated by molecular dynamics simulation. The orientationally ordered structure is formed at a low temperature by quenching from a random conformation at a high temperature. The growth of the global and local orientational order proceeds in a stepwise manner at T ≥350 K, whereas it proceeds in a gradual manner at T =300 K. From the detailed analyses of the parallel ordering process, it is found that a conformational change of the polymer chain occurs at first, and then parallel ordering starts to take place. In comparison with the simulation results of an isolated polymer chain in vacuum, it is ascertained that the stem length of the orientationally ordered structure formed in solution becomes 2–3 times longer than that formed in vacuum.