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Molecular Dynamic Simulation of Side‐Chain Liquid Crystalline Elastomer
Author(s) -
Darinskii Anatoly A.,
Zarembo Anna,
Balabaev Nikolai K.,
Neelov Igor M.,
Sundholm Franciska
Publication year - 2006
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.200650513
Subject(s) - elastomer , liquid crystal , materials science , molecular dynamics , polymer , polymer network , solvent , rigidity (electromagnetism) , molecule , side chain , liquid crystalline , chemical physics , flexural rigidity , polymer chemistry , composite material , chemistry , computational chemistry , organic chemistry , optoelectronics
Summary: Molecular dynamic simulation of side chain liquid crystalline elastomer has been carried out. As an initial state a flexible polymer network in a low molecular liquid‐crystal (LC) solvent was used. The LC solvent comprises of anisotropic rod‐like semiflexible linear molecules (mesogens) composed of particles bonded into the chain by FENE potential. Rigidity of LC molecules was induced by a bending potential. All interactions between nonbonded particles are described by a repulsive Lennard‐Jones potential. For the systems with different values of density and order parameter obtained after sufficiently long trajectory the attachment of ends of mesogens to the polymer network was simulated. The kinetic of the process of mesogens attachment to network was studied as well as morphology of attachment. The structural and dynamical behaviour of side chain LC elastomer was studied and compared with systems of polymer network in low molecular LC solvent.