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Title: Clustering effects in ionic polymers: Molecular dynamics simulations

Abstract

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.

Authors:
 [1];  [1];  [2]
  1. Clemson Univ., Clemson, SC (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1235304
Alternate Identifier(s):
OSTI ID: 1212122
Report Number(s):
SAND-2015-6967J
Journal ID: ISSN 1539-3755; 599050
Grant/Contract Number:  
AC04-94AL85000; SC007908; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 02; Journal ID: ISSN 1539-3755
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. Clustering effects in ionic polymers: Molecular dynamics simulations. United States: N. p., 2015. Web. doi:10.1103/PhysRevE.92.022601.
Agrawal, Anupriya, Perahia, Dvora, & Grest, Gary S. Clustering effects in ionic polymers: Molecular dynamics simulations. United States. https://doi.org/10.1103/PhysRevE.92.022601
Agrawal, Anupriya, Perahia, Dvora, and Grest, Gary S. 2015. "Clustering effects in ionic polymers: Molecular dynamics simulations". United States. https://doi.org/10.1103/PhysRevE.92.022601. https://www.osti.gov/servlets/purl/1235304.
@article{osti_1235304,
title = {Clustering effects in ionic polymers: Molecular dynamics simulations},
author = {Agrawal, Anupriya and Perahia, Dvora and Grest, Gary S.},
abstractNote = {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.},
doi = {10.1103/PhysRevE.92.022601},
url = {https://www.osti.gov/biblio/1235304}, journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},
issn = {1539-3755},
number = 02,
volume = 92,
place = {United States},
year = {Tue Aug 18 00:00:00 EDT 2015},
month = {Tue Aug 18 00:00:00 EDT 2015}
}

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Cited by: 22 works
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Works referencing / citing this record:

Temperature response of soft ionizable polymer nanoparticles
journal, August 2018