Self-assembly and structural relaxation in a model ionomer melt
Abstract
Molecular dynamics simulations are used to understand the self-assembly and structural relaxation in ionomer melts containing less than 10% degree of ionization on the backbone. We study the self-assembly of charged sites and counterions that show structural ordering and agglomeration with a range of structures that can be achieved by changing the dielectric constant of the medium. The intermediate scattering function shows a decoupling of charge and counterion relaxation at longer length scales for only high dielectric constant and at shorter length scales for all dielectric constants. Finally, the slow structural decay of counterions in the strongly correlated ionomer system closely resembles transport properties of semi-flexible polymers.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Material Sciences and Computer Science and Mathematics Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Data Analysis & Visualization Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1286814
- Alternate Identifier(s):
- OSTI ID: 1228554
- Grant/Contract Number:
- AC05-00OR22725; DEAC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 8; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Goswami, Monojoy, Borreguero, Jose M., and Sumpter, Bobby G. Self-assembly and structural relaxation in a model ionomer melt. United States: N. p., 2015.
Web. doi:10.1063/1.4913517.
Goswami, Monojoy, Borreguero, Jose M., & Sumpter, Bobby G. Self-assembly and structural relaxation in a model ionomer melt. United States. https://doi.org/10.1063/1.4913517
Goswami, Monojoy, Borreguero, Jose M., and Sumpter, Bobby G. Thu .
"Self-assembly and structural relaxation in a model ionomer melt". United States. https://doi.org/10.1063/1.4913517. https://www.osti.gov/servlets/purl/1286814.
@article{osti_1286814,
title = {Self-assembly and structural relaxation in a model ionomer melt},
author = {Goswami, Monojoy and Borreguero, Jose M. and Sumpter, Bobby G.},
abstractNote = {Molecular dynamics simulations are used to understand the self-assembly and structural relaxation in ionomer melts containing less than 10% degree of ionization on the backbone. We study the self-assembly of charged sites and counterions that show structural ordering and agglomeration with a range of structures that can be achieved by changing the dielectric constant of the medium. The intermediate scattering function shows a decoupling of charge and counterion relaxation at longer length scales for only high dielectric constant and at shorter length scales for all dielectric constants. Finally, the slow structural decay of counterions in the strongly correlated ionomer system closely resembles transport properties of semi-flexible polymers.},
doi = {10.1063/1.4913517},
journal = {Journal of Chemical Physics},
number = 8,
volume = 142,
place = {United States},
year = {Thu Feb 26 00:00:00 EST 2015},
month = {Thu Feb 26 00:00:00 EST 2015}
}
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