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Relationship between Branched Structure and Viscoelastic Properties of Highly Branched Polyethylene Derived by Monte Carlo Molecular Simulation and the BoB-Rheology Simulation Methods
Macromolecular Theory and Simulations ( IF 1.4 ) Pub Date : 2020-12-01 , DOI: 10.1002/mats.202000069
Shinichi Kitade 1 , Katsuyuki Yokomizo 1 , Takaaki Hattori 2 , Hidetaka Tobita 3
Affiliation  

In this report, it is verified by the simulation what kind of difference can be caused in the molecular structure and the viscoelastic property by the difference in the manufacturing process of the high-pressure low density polyethylene, that is, autoclave (or vessel) process and tubular process. The Monte Carlo simulation developed by Tobita is used as the molecular structure simulation. The molecular simulation is performed assuming a five tanks-in-series model, which allows one to investigate a wide variety of reactor operations, from the condition closer to the tubular process to the autoclave processes systematically. The branched structure is quantitatively evaluated by the parameter known as priority and seniority (segment depth). The viscoelastic simulation is based on the branch-on-branch rheology (BoB-rheology) model developed by McLeish et al. It is found that the long-chain branched structure of the molecule becomes more complicated in the autoclave process, and then, the strain hardening property of extensional viscosity becomes larger than that for the tubular process.

中文翻译:

蒙特卡罗分子模拟和BoB流变模拟方法推导的高支化聚乙烯的支化结构与粘弹性之间的关系

在本报告中,通过仿真验证了高压低密度聚乙烯制造工艺(即高压釜(或容器)工艺)中的差异会在分子结构和粘弹性性质上造成何种差异。和管状过程。由Tobita开发的Monte Carlo模拟被用作分子结构模拟。进行分子模拟的前提是采用五个串联的容器模型,该模型可以研究从接近管式过程的条件到系统高压釜过程的各种反应器操作。通过称为优先级和资历(段深度)的参数对分支结构进行定量评估。粘弹性模拟基于McLeish等人开发的分枝流变学(BoB流变学)模型。发现在高压釜过程中分子的长链支化结构变得更复杂,然后,拉伸粘度的应变硬化性质变得比管状过程的变大。
更新日期:2020-12-01
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