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Theoretical Study of Twin Polymerization – From Chemical Reactivity to Structure Formation
Author(s) -
Auer Alexander A.,
Richter Antje,
Berezkin Anatoly V.,
Guseva Daria V.,
Spange Stefan
Publication year - 2012
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.201200036
Subject(s) - polymerization , mesoscopic physics , monomer , polymer , materials science , molecular dynamics , chemical physics , nanostructure , chemistry , kinetics , reactivity (psychology) , polymer chemistry , nanotechnology , computational chemistry , organic chemistry , physics , quantum mechanics , medicine , alternative medicine , pathology
Abstract Twin polymerization is a novel technique for synthesizing hybrid polymers with domain sizes in the nanometer range. While a broad variety of monomers have been investigated, the mechanistic details and the most important influences on the nanostructure formation are unknown. A scale bridging approach is presented to simulate the twin polymerization of 2,2'‐spirobi[4H‐1,3,2‐benzodioxasiline]. This approach is based on detailed quantum chemical calculations that yield insight into reactivity and structure at the molecular level while the kinetics of the network formation process and the influences that govern structure formation are investigated at the mesoscopic level by a coarse‐grained simulation.