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:
-
- Clemson Univ., Clemson, SC (United States)
- 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}
}
Web of Science
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Works referencing / citing this record:
Temperature response of soft ionizable polymer nanoparticles
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