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Modelling elasticity and memory effects in liquid crystalline elastomers by molecular dynamics simulations

  • We performed molecular dynamics simulations of a liquid crystal elastomer of side-chain architecture. The network is formed from a melt of 28 molecules each having a backbone of 100 hydrocarbon monomers, to which 50 side chains are attached in a syndiotactic way. Crosslinking is performed in the smectic A phase. We observe an increase of the smectic-isotropic phase transition temperature of about 5 degrees as compared to the uncrosslinked melt. Memory effects in liquid crystalline order and in sample shape are well reproduced when the elastomer is driven through the smectic-isotropic transition. Above this transition, in the isotropic phase, the polydomain smectic phase is induced by a uniaxial load. Below the transition, in a monodomain smectic A phase, both experimentally observed effects of homogeneous director reorientation and stripe formation are reproduced when the sample is stretched along the director. When the load is applied perpendicularly to the director, the sample demonstrates reversible deformation with no change ofWe performed molecular dynamics simulations of a liquid crystal elastomer of side-chain architecture. The network is formed from a melt of 28 molecules each having a backbone of 100 hydrocarbon monomers, to which 50 side chains are attached in a syndiotactic way. Crosslinking is performed in the smectic A phase. We observe an increase of the smectic-isotropic phase transition temperature of about 5 degrees as compared to the uncrosslinked melt. Memory effects in liquid crystalline order and in sample shape are well reproduced when the elastomer is driven through the smectic-isotropic transition. Above this transition, in the isotropic phase, the polydomain smectic phase is induced by a uniaxial load. Below the transition, in a monodomain smectic A phase, both experimentally observed effects of homogeneous director reorientation and stripe formation are reproduced when the sample is stretched along the director. When the load is applied perpendicularly to the director, the sample demonstrates reversible deformation with no change of liquid crystalline order, indicating elasticity of the two-dimensional network of polymer layers.show moreshow less

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Metadaten
Author:Jaroslav M. Ilnytskyi, Marina Saphiannikova, Dieter NeherORCiDGND, Michael P. Allen
DOI:https://doi.org/10.1039/c2sm26499d
ISSN:1744-683X (print)
Parent Title (English):Soft matter
Publisher:Royal Society of Chemistry
Place of publication:Cambridge
Document Type:Article
Language:English
Year of first Publication:2012
Year of Completion:2012
Release Date:2017/03/26
Volume:8
Issue:43
Pagenumber:12
First Page:11123
Last Page:11134
Funder:DFG [NE410/8-2, GR 3725/2-1]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie
Peer Review:Referiert