AQM Approach to the Calculation of Reactivity Ratios in Free-Radical Copolymerization

Marco Dossi; Davide Moscatelli

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AQM Approach to the Calculation of Reactivity Ratios in Free-Radical Copolymerization

机译：AQM方法计算自由基共聚反应率

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All previously published results in the field of predicting copolymer reactivity and compo-sition are collected, along with new, recently determined parameters. The copolymerizations of a variety of monomers, including styrene, acrylates, methacrylates and vinyl acetate, are investigated. In particular, the monomer and radical reactivity ratios for ST/HEMA, ST/GMA, ST/BMA, ST/HEA, MMA/VAc, ST/MMA, and ST/EA are calculated. Good agreement between the computational and experimental results is obtained for comparisons of the determined parameters with the experimental data available in the literature. In addition, some of the computed reactivity ratios are determined in this work for the first time, and they can be used as an initial guess for future exper-iments.

机译：收集了预测共聚物反应性和组成领域中所有先前发表的结果，以及新近确定的参数。研究了包括苯乙烯，丙烯酸酯，甲基丙烯酸酯和乙酸乙烯酯在内的各种单体的共聚反应。特别是，计算出ST / HEMA，ST / GMA，ST / BMA，ST / HEA，MMA / VAc，ST / MMA和ST / EA的单体和自由基反应率。为了将确定的参数与文献中提供的实验数据进行比较，计算和实验结果之间取得了良好的一致性。另外，一些计算的反应率是在这项工作中首次确定的，它们可以用作未来实验的初步猜测。

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《Macromolecular reaction engineering》 |2012年第3期|p.74-84|共11页
作者
Marco Dossi; Davide Moscatelli;
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Dipartimento di Chimica, Materialie Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via Luigi Mancinelli 7, 20131 Milano, Italy;

Dipartimento di Chimica, Materialie Ingegneria Chimica "Giulio Natta", Politecnico di Milano, Via Luigi Mancinelli 7, 20131 Milano, Italy;

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1. A Density Functional Theory Approach to the Development of Q-e Parameters for the Prediction of Reactivity in Free-Radical Copolymerizations [J] . Chang-Guo Zhan, David A. Dixon The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第43期

机译：密度泛函理论方法开发Q-e参数以预测自由基共聚反应的活性
2. Determining chemospecificity in reactions with chain transfer agent and corresponding radical via evaluation of molecular weight dependency of apparent comonomer reactivity ratios: free-radical copolymerization of vinyl acetate and dibutyl maleate [J] . Rahdar Seyed Saeid, Abdollahi Mahdi, Ahmadi Ebrahim, RSC Advances . 2016,第111期

机译：通过评估表观共聚单体反应比的分子量依赖性确定与链转移剂和相应基团反应的化学专一性：乙酸乙烯酯和马来酸二丁酯的自由基共聚
3. Determining chemospecificity in reactions with chain transfer agent and corresponding radical via evaluation of molecular weight dependency of apparent comonomer reactivity ratios: free-radical copolymerization of vinyl acetate and dibutyl maleate (vol 6, pg 109759, 2016) [J] . Rahdar Seyed Saeid, Abdollahi Mahdi, Ahmadi Ebrahim, RSC Advances . 2016,第114期

机译：通过评估表观共聚单体反应比的分子量依赖性确定与链转移剂和相应自由基的反应中的化学专一性：乙酸乙烯酯和马来酸二丁酯的自由基共聚合（第6卷，第109759页，2016年）
4. High-Throughput Method for RAFT Kinetic Investigations and Estimation of Reactivity Ratios in Copolymerization Systems [C] . Carlos Guerrero-Sanchez, Simon Harrisson, Daniel J. Keddie US-Mexico Symposium on Advances in Polymer Sxience-MACROMEX . 2013

机译：筏动力学研究的高通量方法及共聚系统中反应性比的估算
5. A QSPR approach to free-radical copolymer reactivity ratios. [D] . Sessum, Gregory Allen. 2000

机译：QSPR方法用于自由基共聚物的反应率。
6. Copper mediated controlled radical copolymerization of styrene and 2-ethylhexyl acrylate and determination of their reactivity ratios [O] . Bishnu P. Koiry, Nikhil K. Singha 2014

机译：铜与苯乙烯和丙烯酸2-乙基己酯的受控自由基共聚反应及其反应比的测定
7. Free-Radical Copolymerization I. Reactivity Ratios in Bulk-Copolymerization of p-Chlorostyrene and Methyl Acrylate [O] . Takeshi Fukuda, Yung-Dae Ma, Hiroshi Inagaki 1982

机译：自由基共聚I.对氯苯乙烯和丙烯酸甲酯的批量 - 共聚中的反应性比

AQM Approach to the Calculation of Reactivity Ratios in Free-Radical Copolymerization

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