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Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion
Author(s) -
Regatte Venkat Reddy,
Gao Hanyu,
Konstantinov Ivan A.,
Arturo Steven G.,
Broadbelt Linda J.
Publication year - 2014
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.201400037
Subject(s) - copolymer , monomer , sequence (biology) , methyl methacrylate , methyl acrylate , acrylate , polymer chemistry , materials science , methacrylate , molar mass distribution , polymerization , butyl acrylate , monte carlo method , radical polymerization , polymer , chemistry , thermodynamics , mathematics , physics , composite material , biochemistry , statistics
It is challenging to track explicit copolymer sequences and related measures using continuum kinetic models. We developed a generalized framework based on kinetic Monte Carlo (KMC) to model free radical polymerization of any number of monomers to obtain the explicit sequence and its distribution. The KMC framework was applied to copolymerization of butyl acrylate/methyl methacrylate (BA/MMA) and methyl acrylate/methyl methacrylate (MA/MMA), and the simulation output was compared with experimental results. Sequence characteristics that were not accessible via experiments were then predicted. Explicit monomer sequence information was used to construct operating diagrams to design a representative copolymer recipe with a specific sequence target as a function of molecular weight and monomer conversion.