Atomistic Simulations Predict a Surprising Variety
of Morphologies in Precise Ionomers
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Abstract
The
nature of ionic aggregates in ionomers remains an important
open question, particularly considering its significance to their
unique electrical and mechanical properties. We have carried out fully
atomistic molecular dynamics simulations of melts of lithium-neutralized
precise ionomers that reveal the structural features of ionic aggregates
in unprecedented detail. In particular, we observe a rich variety
of aggregate morphologies depending on neutralization level and ionic
content, including string-like and percolated aggregates. The traditional
assumption of spherical ionic aggregates with liquid-like ordering
that is typically used to interpret experimental scattering data is
too simplistic; a more rich and complex set of structures exist that
also fit the scattering data