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Correlation between Ionic Mobility and Microstructure in Block Copolymers. A Coarse-Grained Modeling Study
journal contribution
posted on 2018-11-08, 18:38 authored by Mohammed
Suliman Alshammasi, Fernando A. EscobedoMolecular simulations of coarse-grained
diblock copolymers (DBP)
were devised to unveil correlations between microstructure and ionic
mobility (μ) in the limit of high salt dilution. It is found
that three key microstructural features had a significant effect on
ion transport: the extent of microdomains mixing (β), the local
unit-cell tortuosity of the conductive domain (λ), and the local
fluctuations in the density (ρ) of the polymer matrix. While
the β effect has been previously studied in some detail for
lamellae morphology, the effects of ρ nonhomogeneities and λ
have received much less attention. To control the local fluctuations
in ρ, a polymer design variant is explored that incorporates
a second conductive block (A′) that is incompatible with the
other two blocks (A′–A–B). It is found that increasing
the fraction of A′ beads increases the frequency and amplitude
of the local ρ depleted regions within the conductive domain,
resulting in an increase in μ. Additionally, the effect of morphology
on μ was examined by varying the volume fraction of the constitutive
blocks and utilizing the different blocks as the conductive domains.
It is shown that μ for various defect-free morphologies and
chain lengths can be correlated to β and λ via a single
universal curve.
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Keywords
chain lengthsconstitutive blockslamellae morphologyIonic Mobilityconductive blockconductive domainsDBPunit-cell tortuositydefect-free morphologiesBlock Copolymersρ nonhomogeneitiesion transportcoarse-grained diblock copolymersCoarse-Grained Modeling Study Molecular simulationsvolume fractionsalt dilutionconductive domainβ effectfluctuationmicrostructural featurespolymer matrixpolymer design variant
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