Clustering effects in ionic polymers: Molecular dynamics simulations

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

doi:10.1103/PhysRevE.92.022601

Clustering effects in ionic polymers: Molecular dynamics simulations

Journal Article · Tue Aug 18 00:00:00 EDT 2015 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

DOI:https://doi.org/10.1103/PhysRevE.92.022601· OSTI ID:1235304

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

Clemson Univ., Clemson, SC (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

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

OSTI ID:: 1235304

Alternate ID(s):: OSTI ID: 1212122

Report Number(s):: SAND--2015-6967J; 599050

Journal Information:: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Journal Name: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics Journal Issue: 02 Vol. 92; ISSN 1539-3755

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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