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Dynamic Monte Carlo Simulation of ATRP in a Batch Reactor
Author(s) -
AlHarthi Mamdouh A.,
Masihullah Jabarullah K.,
Abbasi Sarfraz H.,
Soares João B. P.
Publication year - 2009
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200900001
Subject(s) - comonomer , dispersity , copolymer , polymerization , molar mass distribution , monomer , monte carlo method , materials science , polymer chemistry , stoichiometry , chemical engineering , reactivity (psychology) , chemistry , thermodynamics , polymer , physics , composite material , mathematics , medicine , statistics , alternative medicine , pathology , engineering
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.