Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds.
Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds.
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DOI：
10.1063/1.2993111
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发表时间：
2008-10
期刊：
影响因子：
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通讯作者：
H. A. Karimi‐Varzaneh;P. Carbone;F. Müller-Plathe
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文献类型：
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作者：
H. A. Karimi‐Varzaneh;P. Carbone;F. Müller-Plathe
基于最近为聚酰胺 66 开发的介观模型，我们在这里提出了一种简单的算法，用于重新插入粗粒度 (CG) 描述中忽略的原子细节。由此产生的 CG 和详细模型已成功针对多种结构特性（包括氢键 (HB) 数量）进行了测试。通过对 HB 动力学和热力学的定量分析发现，CG 模型的特点是 HB 网络比相应的原子模型更弱。我们证明了 HB 网络的松弛和聚合物链的扩散是耦合的。此外，我们发现导致 CG 模型快速动态的温度相关比例因子与每个温度下 HB 的弛豫时间密切相关。
Based on a mesoscale model developed recently for polyamide-66, here we present a simple algorithm for reinserting the atomistic details neglected in the coarse-grained (CG) description. The resulting CG and detailed models are tested successfully against several structural properties including the number of hydrogen bonds (HBs). From a quantitative analysis of the HB dynamics and thermodynamics it turns out that the CG model is characterized by a weaker HB network than the corresponding atomic model. We show that the relaxation of the HB network and the diffusion of the polymer chains are coupled. Moreover, we find that the temperature-dependent scaling factor accounting for the fast dynamics of the CG model is strongly linked to the relaxation time of the HB at each temperature.