Clustering effects in ionic polymers: Molecular dynamics simulations
- 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.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000; SC007908; AC02-05CH11231
- 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, Vol. 92, Issue 02; ISSN 1539-3755
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
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journal | August 2018 |
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