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Advanced Kinetic Parameter Fit Applied to Radical Copolymerizations
Author(s) -
Hosemann Benjamin,
Drache Marco,
Beuermann Sabine
Publication year - 2016
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.201600095
Subject(s) - radius of gyration , kinetic energy , branching (polymer chemistry) , statistical physics , markov chain , work (physics) , random walk , gyration , chain transfer , computer science , polymer , materials science , thermodynamics , polymerization , radical polymerization , mathematics , physics , classical mechanics , statistics , geometry , machine learning , composite material
Summary The approach used for fitting kinetic coefficients to experimental polymerization data is of minor importance as long as the simulation of the quantities to be compared is sufficiently fast. Whenever the simulation is slowed down, for example due to transfer to polymer reactions involved, the fit has to be performed using as few iteration steps as possible. In this work, the simulation aims for the relation between branching and radius of gyration, therefore the kinetic simulation is coupled with a random walk approach, enlarging the computational demands further. A Markov Chain fit is used, enabling an optimal usage of the resources.