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Monte Carlo Simulation of Emulsion Polymerization Kinetics and the Evolution of Latex Particle Morphology and Polymer Chain Architecture
Author(s) -
Stubbs Jeffrey,
Carrier Robert,
Sundberg Donald C.
Publication year - 2008
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.200700061
Subject(s) - monte carlo method , emulsion polymerization , polymer , kinetics , monomer , particle (ecology) , polymerization , diffusion , chain transfer , materials science , kinetic monte carlo , polymer chemistry , radical polymerization , particle size , chemical engineering , chemistry , thermodynamics , physics , composite material , statistics , mathematics , oceanography , quantum mechanics , engineering , geology
Monte Carlo methods were applied to the reaction kinetics and polymer diffusion at play during the dynamics of creating structured latex particles. Reaction kinetic events in both the water phase and the particles are combined with diffusion of polymer radicals in the particles to allow the prediction of the overall polymerization kinetics, including the Trommsdorf gel effect, chain transfer reactions to monomer, chain transfer agents (e.g., thiols) and polymer chains, and chain length dependent termination reactions. This allowed the calculation of latex particle morphology, as well as the polymer molecular weight, gel content and graft level, when applicable. A number of examples are used to provide experimental data with which to compare the Monte Carlo predictions.