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Title: 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:
 [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Univ. of Chicago, Chicago, IL (United States)
  2. Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Stanford Univ., Stanford, CA (United States)
  3. 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) (SC-22)
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. doi: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. doi: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 = {2018},
month = {2}
}

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