Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity
Abstract
We examine the distribution of ionic species in charged, microphase-separated diblock copolymers by relying on coarse-grained simulations of the underlying materials. The model adopted here has been particularly useful in understanding the behavior of neutral block polymer systems. In this work, it is extended to describe charged molecules. A simulation methodology is proposed in which dielectric inhomogeneities within the phase-separated systems are taken into account by solving on-the-fly Poisson's equation for spatially varying dielectric permittivity and calculating the corresponding electric fields. The Green's function appropriate for a periodic and ionic system is explicitly calculated and used in simulations to arrive at phase diagrams as a function of salt concentration and copolymer composition. In conclusion, the systems considered here are representative of lithium salt-doped diblock copolymers, which could be of potential use for solid-electrolyte batteries.
- Authors:
-
- Univ. of Chicago, Chicago, IL (United States)
- Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Stanford Univ., Stanford, CA (United States)
- Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1557663
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Macromolecules
- Additional Journal Information:
- Journal Volume: 51; Journal Issue: 5; Journal ID: ISSN 0024-9297
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Chu, Weiwei, Qin, Jian, and de Pablo, Juan J. Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity. United States: N. p., 2018.
Web. doi:10.1021/acs.macromol.7b02508.
Chu, Weiwei, Qin, Jian, & de Pablo, Juan J. Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity. United States. https://doi.org/10.1021/acs.macromol.7b02508
Chu, Weiwei, Qin, Jian, and de Pablo, Juan J. Mon .
"Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity". United States. https://doi.org/10.1021/acs.macromol.7b02508. https://www.osti.gov/servlets/purl/1557663.
@article{osti_1557663,
title = {Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity},
author = {Chu, Weiwei and Qin, Jian and de Pablo, Juan J.},
abstractNote = {We examine the distribution of ionic species in charged, microphase-separated diblock copolymers by relying on coarse-grained simulations of the underlying materials. The model adopted here has been particularly useful in understanding the behavior of neutral block polymer systems. In this work, it is extended to describe charged molecules. A simulation methodology is proposed in which dielectric inhomogeneities within the phase-separated systems are taken into account by solving on-the-fly Poisson's equation for spatially varying dielectric permittivity and calculating the corresponding electric fields. The Green's function appropriate for a periodic and ionic system is explicitly calculated and used in simulations to arrive at phase diagrams as a function of salt concentration and copolymer composition. In conclusion, the systems considered here are representative of lithium salt-doped diblock copolymers, which could be of potential use for solid-electrolyte batteries.},
doi = {10.1021/acs.macromol.7b02508},
journal = {Macromolecules},
number = 5,
volume = 51,
place = {United States},
year = {Mon Feb 26 00:00:00 EST 2018},
month = {Mon Feb 26 00:00:00 EST 2018}
}
Web of Science
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