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Updated: Sep 22, 2025

Self-assembling Morphologies Obtained from Helical Polycarbodiimide Copolymers and Their Triazole Derivatives
Published on: February 7, 2017
Atomistic Simulations Predict a Surprising Variety of Morphologies in Precise Ionomers
Dan S Bolintineanu1, Mark J Stevens1, Amalie L Frischknecht1
1Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.
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.
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