Modeling of Reversible Deactivation Radical Polymerization of Vinyl Monomers Promoted by Redox Initiation Using NHPI and Xanthone,Macromolecular Reaction Engineering

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Modeling of Reversible Deactivation Radical Polymerization of Vinyl Monomers Promoted by Redox Initiation Using NHPI and Xanthone
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2020-06-17 , DOI: 10.1002/mren.202000020
Porfirio López‐Domínguez ₁ , Diego Alberto Clemente‐Montes ₁ , Eduardo Vivaldo‐Lima _{1,

2}

Affiliation

Two mathematical approaches for modeling of the kinetics and evolution of molar mass distributions in the reversible deactivation radical polymerization of vinyl monomers promoted by redox reaction with N‐hydroxyphthalimide (NHPI) and xanthone (XT) are presented. In the first modeling approach, the polymerization scheme is implemented in the standard version of the Predici commercial software. In the second case, an accelerated, self‐implemented version of the so called kinetic Monte Carlo (kMC) approach, considering binary trees, is used. The effect of concentrations of XT and monomer, as well as monomer type, on monomer conversion, NHPI efficiency, molar mass averages, molar mass dispersity, and full molar mass distributions are studied. The models are validated using literature available experimental data of polymerizations of methyl methacrylate (MMA) and styrene, in toluene, at 70 °C. The calculated results indicate that NHPI initiator efficiencies are low (<0.2); polymer end‐group functionalities present a maximum value of about 0.8 with a subsequent decrease with monomer conversion; molar mass distributions are broad, exhibiting low molar mass tails. In addition, the hypothetical copolymerization of styrene and MMA is also considered. Copolymer composition distributions for short molecules are broader than those for large ones.

中文翻译：

NHPI和黄酮通过氧化还原引发促进的乙烯基单体的可逆失活自由基聚合的建模

提出了两种数学模型，用于模拟与N-羟基邻苯二甲酰亚胺（NHPI）和x吨酮（XT）的氧化还原反应促进的乙烯基单体可逆失活自由基聚合中的摩尔质量分布的动力学和演变。在第一种建模方法中，聚合方案是在Predici商业软件的标准版本中实现的。在第二种情况下，考虑了二叉树，使用了所谓的动力学蒙特卡洛（kMC）方法的一种加速的，自我实现的版本。研究了XT和单体浓度以及单体类型对单体转化率，NHPI效率，摩尔质量平均数，摩尔质量分散度和完整摩尔质量分布的影响。使用可得的文献资料对模型进行验证，该文献为甲基丙烯酸甲酯（MMA）和苯乙烯在70°C的甲苯中聚合的实验数据。计算结果表明，NHPI引发剂效率低（<0.2）。聚合物端基官能团的最大值约为0.8，随后随着单体转化率而降低；摩尔质量分布较宽，表现出较低的摩尔质量尾巴。另外，还考虑了苯乙烯和MMA的假设共聚。短分子的共聚物组成分布比大分子的分布大。摩尔质量分布较宽，表现出较低的摩尔质量尾巴。另外，还考虑了苯乙烯和MMA的假设共聚。短分子的共聚物组成分布比大分子的分布大。摩尔质量分布较宽，表现出较低的摩尔质量尾巴。另外，还考虑了苯乙烯和MMA的假设共聚。短分子的共聚物组成分布比大分子的分布大。

更新日期：2020-06-17

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