Simulation of main chain liquid crystalline polymers using a Gay-Berne/Lennard-Jones hybrid model

Cuierrier, Étienne; Ebrahimi, Sadollah; Couture, Olivier; Soldera, Armand

doi:10.1016/j.commatsci.2020.110041

Computational Materials Science

2021

DOI: 10.1016/j.commatsci.2020.110041

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Simulation of main chain liquid crystalline polymers using a Gay-Berne/Lennard-Jones hybrid model

Étienne Cuierrier

Sadollah Ebrahimi

Olivier Couture

et al.

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Cited by 3 publications

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“…Side-chain liquid crystal polymers (SCLCPs) are molecules in which liquid crystal (LC) moieties are attached to flexible polymeric backbones as pendant side groups attached at the ends of short flexible spacer segments, in either an end-on or side-on manner. − This is in contrast to the more widely studied main-chain LC polymers, − where the LC moieties are the constituent monomers of the main backbone. The attractiveness of SCLCPs stems from their ability to combine the properties of robust, flexible materials with the stimulus responsiveness of liquid crystals.…”

mentioning

confidence: 99%

Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties

Becerra,

Xu,

Wang

et al. 2023

ACS Nano

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mentioning

confidence: 99%

Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties

Becerra,

Xu,

Wang

et al. 2023

ACS Nano

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Modeling nematic phase main-chain liquid crystal elastomer synthesis, mechanics, and thermal actuation via coarse-grained molecular dynamics

Herard,

Annapooranan,

Henry

et al. 2024

Soft Matter

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Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture

Becerra

Jois

Hall

2023

The Journal of Chemical Physics

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Mesogens, which are typically stiff rodlike or disklike molecules, are able to self-organize into liquid crystal (LC) phases in a certain temperature range. Such mesogens, or LC groups, can be attached to polymer chains in various configurations including within the backbone (main-chain LC polymers) or at the ends of side-chains attached to the backbone in an end-on or side-on configuration (side-chain LC polymers or SCLCPs), which can display synergistic properties arising from both their LC and polymeric character. At lower temperatures, chain conformations may be significantly altered due to the mesoscale LC ordering; thus, when heated from the LC ordered state through the LC to isotropic phase transition, the chains return from a more stretched to a more random coil conformation. This can cause macroscopic shape changes, which depend significantly on the type of LC attachment and other architectural properties of the polymer. Here, to study the structure–property relationships for SCLCPs with a range of different architectures, we develop a coarse-grained model that includes torsional potentials along with LC interactions of a Gay–Berne form. We create systems of different side-chain lengths, chain stiffnesses, and LC attachment types and track their structural properties as a function of temperature. Our modeled systems indeed form a variety of well-organized mesophase structures at low temperatures, and we predict higher LC-to-isotropic transition temperatures for the end-on side-chain systems than for analogous side-on side-chain systems. Understanding these phase transitions and their dependence on polymer architecture can be useful in designing materials with reversible and controllable deformations.

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Simulation of main chain liquid crystalline polymers using a Gay-Berne/Lennard-Jones hybrid model

Cited by 3 publications

References 45 publications

Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties

Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties

Modeling nematic phase main-chain liquid crystal elastomer synthesis, mechanics, and thermal actuation via coarse-grained molecular dynamics

Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture

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