Precise acid copolymers and their ionomers have been synthesized by acyclic diene metathesis (ADMET), such that acrylic acid groups are evenly space along a linear polyethylene.  This talk will directly and quantitatively compare experimental and computational studies of these materials to build fundamental understanding of acid- and ion-containing polymers and leading to reliable predictions of morphology and properties as a function of the molecular structure.  Our primary experimental tool is X-ray scattering to probe the nano-scale morphology a room temperature, elevated temperature and during mechanical deformation.   In collaboration with Prof. James Runt, dielectric relaxation spectroscopy evaluates the relaxation mechanism of these copolymer and ionomers.  In collaboration with Dr. Amalie Frischknecht, both course grain and atomistic molecular dynamics (MD) probed the static morphologies and chain dynamics at elevated temperature.  For example, we find excellent correlation between the X-ray scattering and the calculated structure factors from the atomic MD simulations, suggesting that the ionic aggregates can be highly branched, percolative structures.  In contract to discreet ionic aggregates, the percolative aggregates might improve ion conduction and we will discuss the polymer characteristics needed to produce this morphology.

Direct comparisons of experiments and simulations of precise acid copolymers and ionomers

247th National Meeting (2014)

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