Investigation of Local Motions in Polymers by the Dynamic Rotational Isomeric State Model
Investigation of Local Motions in Polymers by the Dynamic Rotational Isomeric State Model
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DOI：
10.1073/pnas.79.14.4510
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发表时间：
2001
影响因子：
11.1
通讯作者：
I. Bahar;B. Erman
中科院分区：
文献类型：
--
作者：
I. Bahar;B. Erman
根据动态同分异构体状态格式研究了链中短序列的内部动力学。考虑了动态对相关的构象跃迁。由于环境影响和在序列末端操作的约束而产生的动态重排阻力被纳入计算方案。对聚乙烯链中的短序列的计算表明，对相关性不会显著影响附着在序列键上的向量的取向弛豫。另一方面，约束的贡献占主导地位，减缓了定向
The internal dynamics of a short sequence in a chain is studied according to the dynamic isomeric state scheme. Conformational transitions with dynamic pair correlations are considered. Resistance to dynamic rearrangements resulting from environmental effects and constraints operating at the ends of a sequence is incorporated into the calculation scheme. Calculations for a short sequence in a polyethylene chain showed that pair correlations do not significantly affect the orientational relaxation of a vector affixed to a bond of the sequence. Contribution from constraints, on the other hand, is dominant and slows down the orientational