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Monte Carlo Modeling of Free Radical Polymerization in Microflow Reactors
Author(s) -
Gao Zehui,
He Junpo
Publication year - 2015
Publication title -
macromolecular reaction engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 32
eISSN - 1862-8338
pISSN - 1862-832X
DOI - 10.1002/mren.201400061
Subject(s) - polymerization , monte carlo method , molar mass distribution , radical polymerization , kinetic monte carlo , kinetics , polymer , diffusion , thermodynamics , copolymer , materials science , chemistry , flow (mathematics) , polymer chemistry , statistical physics , mechanics , mathematics , physics , organic chemistry , quantum mechanics , statistics
A Monte Carlo algorithm is developed to simulate the radical polymerization and copolymerization in microflow reactor. The algorithm couples the stochastic reaction process, based on Gillespie's theory, with material diffusion and flow. The simulation results agree well with the experimental kinetic data reported in the literature. The method can be used to predict the polymerization kinetics, molecular weight and molecular weight distribution, and composition and sequence length distribution (both instantaneous and cumulative) of the polymer products obtained from microflow reactors. The effects of various reaction parameters, such as flow rate, initial concentration, and temperature, on the polymerization kinetics are also discussed.