Comparison among Multi-Chain Simulations for Entangled Polymers under Fast Shear
Comparison among Multi-Chain Simulations for Entangled Polymers under Fast Shear
复制标题
快速剪切下缠结聚合物的多链模拟比较
DOI：
10.1149/08801.0161ecst
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
Uneyama Takashi
中科院分区：
文献类型：
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作者：
Masubuchi Yuichi;Uneyama Takashi
由于聚合物的缓慢弛豫性质，已尝试开发多尺度模拟，以优化有关分子特性的材料加工。然而，所使用的模型之间的可转移性并没有经常讨论。在这项研究中，几个多链缠结聚合物的模拟进行了比较，在快速剪切流动下的粘度增长曲线。进行了多链滑动弹簧（MCSS）模拟和多链滑动链接模拟（也称为原始链网络（PCN）模拟），并将结果与Cao和Likhtman针对Kremer和Grest提出的珠弹簧模型报告的数据进行了比较。从线性粘弹性的比较中确定了时间和应力单位的转换参数，树模型基本上是可转换的。获得的粘度增长曲线的MCSS模拟是在良好的协议与所报道的珠弹簧模拟，包括粘度过冲。对于PCN模拟，粘度超调的幅度被低估，而稳态粘度被合理地捕获。结果表明，所研究模型的多尺度策略在一定程度上是可行的。
Due to the slow relaxation nature of polymers, attempts for the development of multi-scale simulations have been made towards the optimization of material processing concerning the molecular characteristics. However, transferability among the utilized models has not been frequently discussed. In this study, a few multi-chain simulations for entangled polymers were compared for the viscosity growth curve under fast shear flows. The multi-chain slip-spring (MCSS) simulations and the multi-chain slip-link simulations (also known as primitive chain network (PCN) simulations) were performed, and the results were compared to the data reported by Cao and Likhtman for the bead-spring model proposed by Kremer and Grest. The conversion parameters for the unit of time and stress were determined from the comparison for the linear viscoelasticity, for which the tree models are essentially transferrable. The obtained viscosity growth curve for the MCSS simulations was in good agreement with that reported for the beadspring simulations, including the viscosity overshoot. For the PCN simulations, the magnitude of viscosity overshoot was underestimated, whereas the steady state viscosity was reasonably captured. The results demonstrate that the multi-scale strategy by the examined models would work in a certain extent.