Communication: Polymer entanglement dynamics: Role of attractive interactions,The Journal of Chemical Physics

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Communication: Polymer entanglement dynamics: Role of attractive interactions
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-10-10 14:20:56 , DOI: 10.1063/1.4964617
Gary S. Grest ₁

Affiliation

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. Here using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T_g. These results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.

中文翻译：

交流：聚合物纠缠动力学：有吸引力的相互作用的作用

缠结聚合物的耦合动力学（跨越广泛的时间和长度尺度）决定了其独特的粘弹性质。为了通过数值模拟来跟踪链迁移率，从中间的Rouse和Reptation方式到后期的扩散方式，由于在计算上最有效，因此广泛使用了具有单体之间纯排斥性相互作用的高度粗糙的颗粒模型。在这里，使用大规模分子动力学模拟，首次在较宽的温度范围内探索了包括单体之间有吸引力的相互作用对纠缠的聚合物熔体动力学的影响。有吸引力的相互作用对所有的温度在本地包装的影响不大牛逼，并就链条移动ŧ高于玻璃化转变温度T _g的大约两倍。这些结果在广泛的分子量范围内表明，要研究纠缠的聚合物熔体的动力学，可以将相互作用视为纯排斥性，从而证实了后验方法的有效性，并为新的大规模数值模拟开辟了道路。

更新日期：2016-10-11

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