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Conformational and dynamic effects of pendant‐PEK chains on rigid‐rod polymers by molecular dynamics simulation
Author(s) -
Trohalaki Steven,
Dudis Douglas S.
Publication year - 1993
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.19930650119
Subject(s) - molecular dynamics , rod , polymer , side chain , materials science , molecule , pendant group , polymer chemistry , crystallography , chemical physics , chemistry , composite material , computational chemistry , organic chemistry , medicine , alternative medicine , pathology
Molecular dynamics simulations were performed with models of a single‐component ‘hairy‐rod’ molecular composite composed of flexible meta poly(aryl ether ketone) (mPEK) chains (the ‘hairs’) grafted to a poly(p‐phenylene benzobisthiazole) (PBZT) rigid‐rod backbone. The molecular‐composite concept, conceived to circumvent solubility problems and improve compressive strength of PBZT, relies on an even distribution of rods in a coil‐like matrix. Two‐molecule simulations show that the pendant mPEK chains associate with the rods causing large bends in the rod backbone. Simulations of bulk systems imply that the mPEK chains greatly reduce the correlation of rod orientation without altering rod spacing. Radial distribution and orientation correlation functions as well as correlation volumes are computed.