Dynamic Monte Carlo Simulation of ATRP in a Batch Reactor

被引：40
作者：
Al-Harthi, Mamdouh A. [1 ]
Masihullah, Jabarullah K. [1 ]
Abbasi, Sarfraz H. [1 ]
Soares, Joao B. P. [2 ]
机构：
[1] King Fahd Univ Petr & Minerals, Dept Chem Engn, Dhahran 31261, Saudi Arabia
[2] Univ Waterloo, Dept Chem Engn, Waterloo, ON N2L 3G1, Canada
来源：
MACROMOLECULAR THEORY AND SIMULATIONS | 2009年 / 18卷 / 06期
关键词：
atom-transfer radical polymerization (ATRP); chain length distribution; copolymerization; living polymerization; Monte Carlo simulation; polymer reaction engineering; FREE-RADICAL POLYMERIZATION; MOLECULAR-WEIGHT DEVELOPMENT; FRAGMENTATION CHAIN TRANSFER; CROSS-LINKING; COPOLYMERIZATION; STYRENE; KINETICS; PROPAGATION; SEMIBATCH; MONOMERS;
D O I：
10.1002/mats.200900001
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
A dynamic MC model was developed to simulate the polymerization kinetics and the detailed microstructure of copolymers made with ATRP in a batch reactor. The model was used to predict monomer conversion, average molecular weight, polydispersity index, and copolymer composition as a function of polymerization time. The model can also predict the distribution of molecular weight, chemical composition, and comonomer sequence length at any polymerization time or comonomer conversion. The simulation was used to explore the effects of rate constants and reactant stoichiometry on the microstructure of chains. Two copolymerization systems were chosen to demonstrate the effect of reactivity ratios and comonomer feed compositions on the final chemical composition distribution.
引用
收藏
页码：307 / 316
页数：10
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