Relaxation Time Spectrum and Dynamics of Stretched Polymer Chain in Dilute θ Solution: Implicit Solvent Model versus Explicit Solvent Model
Relaxation Time Spectrum and Dynamics of Stretched Polymer Chain in Dilute θ Solution: Implicit Solvent Model versus Explicit Solvent Model
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稀溶液中拉伸聚合物链的弛豫时间谱和动力学：隐式溶剂模型与显式溶剂模型
DOI：
10.1002/mats.201900064
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发表时间：
2020-05
期刊：
影响因子：
--
通讯作者：
Qi Liao
中科院分区：
文献类型：
--
作者：
Ning Yao;Jiangtao Li;Fang Gu;Haijun Wang;Qi Liao
采用隐式溶剂分子动力学和显式溶剂分子动力学模拟方法研究了高分子单链在稀溶液中释放两个固定端后的弛豫动力学。确定了高分子在显式溶剂溶液中的相图，并由高分子链的形状因子估计了θ点。通过对弛豫过程的长度-时间衰减曲线进行逆拉普拉斯变换，得到弛豫时间谱。最长的弛豫时间在光谱上的链长的依赖关系进行了比较与柔链的Rouse模型和Zimm模型的标度预测。本文证实了理论模型的动力学标度分析在所研究的链聚合度的所有范围内与模拟模型吻合良好。本文建立的高分子链稀溶液粗粒度显式溶剂模拟模型，为今后研究溶液中具有流体动力学相互作用的大分子动力学过程提供了一个良好的数值模型。
Relaxation dynamics of a single stretched polymer chain after releasing the two fixed ends in dilute solutions are investigated by using implicit solvent and explicit solvent molecular dynamic simulations. The phase diagram of polymer in explicit solvent solution is determined, and the θ point is estimated by the form factor of the polymer chain. The relaxation time spectrum is obtained by the inverse Laplace transform of length–time decay curves of the relaxation process. The dependencies of the longest relaxation time in the spectrum on the chain length are compared with the scaling prediction of the Rouse model and the Zimm model of flexible chains. In this paper, it is confirmed that the dynamical scaling analysis of theoretical models are in good agreement with the simulation models in all range of polymerization degree of chain studied. The coarse‐grained explicit solvent simulation model of polymer chain in dilute solution developed in this paper can be a good numerical model for the future study of the dynamics process of macromolecules with hydrodynamic interactions in solutions.
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影响因子：
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