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Impact of ionic aggregate structure on ionomer mechanical properties from coarse-grained molecular dynamics simulations
Ist Teil von
The Journal of chemical physics, 2017-10, Vol.147 (13), p.134901-134901
Ort / Verlag
United States
Erscheinungsjahr
2017
Quelle
AIP Journals Complete
Beschreibungen/Notizen
Using coarse-grained molecular dynamics simulations, we study ionomers in equilibrium and
under uniaxial tensile deformation. The spacing of ions along the chain is varied,
allowing us to consider how different ionic aggregate morphologies, from percolated to
discrete aggregates, impact the mechanical properties. From the equilibrium simulations,
we calculate the stress-stress auto correlation function, showing a distinct deviation
from the Rouse relaxation due to ionic associations that depends on ion content. We then
quantify the morphology during strain, particularly the degree to which both chains and
ionic aggregates tend to align. We also track the location of the ionomer peak in the
anisotropic structure factor during strain. The length scale of aggregate order increases
in the axial direction and decreases in the transverse direction, in qualitative agreement
with prior experimental results.
Sprache
Englisch
Identifikatoren
ISSN: 0021-9606
eISSN: 1089-7690
DOI: 10.1063/1.4985904
Titel-ID: cdi_pubmed_primary_28987110
Format
–
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