Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study

Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

doi:10.1103/PhysRevLett.116.158001

Title: Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study

Journal Article · Mon Apr 11 00:00:00 EDT 2016 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.116.158001· OSTI ID:1249074

Agrawal, Anupriya ^[1]; Perahia, Dvora ^[2]; Grest, Gary S. ^[3]

Clemson Univ., SC (United States); Washington Univ., St. Louis, MO (United States)
Clemson Univ., SC (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Reaching exceptionally long times up to 500 ns in equilibrium and nonequilibrium molecular dynamics simulations studies, we have attained a fundamental molecular understanding of the correlation of ionomer clusters structure and multiscale dynamics, providing new insight into one critical, long-standing challenge in ionic polymer physics. The cluster structure in melts of sulfonated polystyrene with Na⁺ and Mg²⁺ counterions are resolved and correlated with the dynamics on multiple length and time scales extracted from measurements of the dynamic structure factor and shear rheology. We find that as the morphology of the ionic clusters changes from ladderlike for Na⁺ to disordered structures for Mg²⁺, the dynamic structure factor is affected on the length scale corresponding to the ionic clusters. Lastly, rheology studies show that the viscosity for Mg²⁺ melts is higher than for Na⁺ ones for all shear rates, which is well correlated with the larger ionic clusters’ size for the Mg²⁺ melts.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; SC007908; AC02-05CH11231

OSTI ID:: 1249074

Alternate ID(s):: OSTI ID: 1246765

Report Number(s):: SAND-2016-3002J; PRLTAO; 637607

Journal Information:: Physical Review Letters, Vol. 116, Issue 15; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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