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Molecular weight distribution modeling of LDPE in a continuous stirred-tank reactor using coupled deterministic and stochastic approach
Korean Journal of Chemical Engineering ( IF 2.7 ) Pub Date : 2022-01-09 , DOI: 10.1007/s11814-021-0943-9
Solji Choi 1 , Yongkyu Lee 1 , Seongho Park 1 , Jong Min Lee 1
Affiliation  

A hybrid approach that combines the method of moments and Monte Carlo simulation to predict the molecular weight distribution of low-density polyethylene for a continuous stirred tank reactor system is proposed. A ‘Block’, which is repeating reaction group, is introduced for the calculation cost-effective simulation. This model called the ‘block Kinetic Monte Carlo’ is ∼10 to 32 times faster than Neuhaus’s model. The model can be applied to any steady state system and provide a calculation cost reduction effect, where one reaction is much faster than others, for example, the propagation reaction. Furthermore, we performed a case study on the effects of the system temperature and initiator concentration on the MWD and reaction rate ratio. Based on the simulation results of 180 case studies, we determined a quantitative guideline for the appearance of shoulder, which is a function of the rate ratio of reactions to the propagation reaction.



中文翻译:

使用耦合确定性和随机方法对连续搅拌釜反应器中 LDPE 的分子量分布建模

提出了一种结合矩量法和蒙特卡罗模拟的混合方法来预测连续搅拌釜反应器系统中低密度聚乙烯的分子量分布。为计算成本效益模拟引入了重复反应组的“块”。这种被称为“block Kinetic Monte Carlo”的模型比 Neuhaus 的模型快 10 到 32 倍。该模型可以应用于任何稳态系统并提供计算成本降低效果,其中一个反应比其他反应快得多,例如传播反应。此外,我们对系统温度和引发剂浓度对 MWD 和反应速率比的影响进行了案例研究。基于 180 个案例研究的模拟结果,

更新日期:2022-01-09
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