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Radical Desorption Kinetics in Emulsion Polymerization, 2 – Brownian Dynamics Simulation of Radical Desorption in Non‐Homogeneous Particles
Author(s) -
Hernandez Hugo F.,
Tauer Klaus
Publication year - 2010
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.200900089
Subject(s) - desorption , emulsion polymerization , polymerization , polymer , brownian dynamics , radical polymerization , chemistry , particle (ecology) , kinetics , diffusion , aqueous solution , brownian motion , emulsion , chemical engineering , chemical physics , thermodynamics , organic chemistry , adsorption , physics , classical mechanics , oceanography , quantum mechanics , engineering , geology
Abstract One of the most important events in free‐radical emulsion polymerization is desorption of radicals from the polymer particles to the aqueous phase. Desorption takes place by diffusion of radicals inside the particle toward the surface and transfer to the aqueous phase. The rate of desorption can be determined theoretically for homogeneous spherical particles. For more complex cases, analytical solutions become difficult or impossible to obtain and a numerical approach is better suited for estimating desorption rate coefficients. In this paper, Brownian dynamics simulation is used for the estimation of desorption rate coefficients in emulsion polymerization systems of increased complexity, in particular for non‐homogeneous polymer particles.