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Modeling of Branching Distributions in Butyl Acrylate Polymerization Applying Monte Carlo Methods
Author(s) -
Drache Marco,
Hosemann Benjamin,
Laba Tetyana,
Beuermann Sabine
Publication year - 2015
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.201400081
Subject(s) - branching (polymer chemistry) , monomer , monte carlo method , acrylate , polymer , polymerization , materials science , chain (unit) , sequence (biology) , kinetic monte carlo , polymer chemistry , thermodynamics , chemistry , mathematics , physics , composite material , statistics , biochemistry , astronomy
Monte Carlo (MC) methods were applied to the complex kinetic model of butyl acrylate polymerizations. The MC simulator mcPolymer developed in house allows for handling chain‐length‐dependent termination kinetics. The simulations provide detailed information on the microstructure of each individual polymer chain. For example, the number of short chain branches (SCBs) on each polymer chain and the length of the monomer sequence between two short chain branches are captured. It is shown that the maximum of the branching density distribution is shifted to shorter chain lengths with reaction time. Variation of initiator concentration does not lead to significant changes in the sequence length distributions and branching distributions as long as the same monomer conversion is reached.