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Monte Carlo calculation of a partial reaction in radical cross‐linking of 1,4‐polybutadiene
Author(s) -
Martl Michael G.,
Saf Robert,
Hummel Klaus
Publication year - 1990
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19900400108
Subject(s) - radical , polybutadiene , hydrogen atom abstraction , double bond , polymer , molecule , chemistry , monte carlo method , computational chemistry , materials science , polymer chemistry , mathematics , organic chemistry , copolymer , statistics
In simulation of radical cross‐linking of 1,4‐polybutadiene the formation of cross‐links is assumed to occur in the following steps: Formation of radicals from a low‐molecular‐weight compound, hydrogen abstraction from the polymer chain resulting in polymer radicals and finally mutual substitution of two polymer chains. The reaction is complicated by a coupled partial double‐bond shift. The frequency distribution of the fraction of C atoms between cross‐links is investigated as a function of the probability of double‐bond shift and the degree of substitution. This distribution depends significantly on the extent of the double‐bond shift. The discussion of network structures considering only physical network theories is therefore insufficient and should also include chemical aspects.