Modeling of elementary reactions and kinetics of radical-initiated methyl methacrylate polymerization in the presence of ferrocene

被引：5

作者：

Ulitin, N., V ^{[1
]}

Tereshchenko, K. A. ^{[1
]}

Friesen, A. K. ^{[2
]}

Shiyan, D. A. ^{[1
]}

Takhautdinova, A., V ^{[1
]}

Kolesov, S., V ^{[2
]}

Khursan, S. L. ^{[2
]}

机构：

[1] Kazan Natl Res Technol Univ, Karl Marx St 68, Kazan 420015, Russia

[2] Russian Acad Sci, Ufa Inst Chem Subdiv, Ufa Fed Res Ctr, Ufa, Russia

来源：

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS | 2018年 / 50卷 / 10期

关键词：

kinetic model; quantum chemical modeling; radical-initiated methyl methacrylate polymerization in the presence of ferrocene; EVALUATED RATE COEFFICIENTS; CATIONIC COPOLYMERIZATION; BENZOYL PEROXIDE; METALLOCENES; STYRENE; CONSTANTS; SYSTEMS; PROPAGATION; DICHLORIDE; ISOBUTYLENE;

D O I：

10.1002/kin.21209

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

On the basis of quantum chemical modeling, a kinetic scheme of methyl methacrylate polymerization initiated by benzoyl peroxide in the presence of ferrocene was proposed. The process runs by mechanism, which includes the reactions of free radical polymerization, and the reactions leading to formation and operability of two type coordination active sites that are capable of converting into each other. On the basis of the proposed scheme, a kinetic model was developed. This model quantitatively described the following: the experimentally determined time dependences of the methyl methacrylate conversion, the conversion dependencies of the number-average and weight-average molar masses of poly(methyl methacrylate), the stereoregularity values of poly(methyl methacrylate), and the time dependencies of the methyl methacrylate conversion upon its polymerization on poly(methyl methacrylate) macroinitiators obtained in radical-initiated polymerization in the presence of ferrocene. As a result of solving the inverse kinetic problem, the parameters of temperature dependences of the reaction rate coefficients of the proposed kinetic scheme were found.

引用

页码：742 / 756

页数：15

共 42 条

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