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Title: Ion Correlation Effects in Salt-Doped Block Copolymers

Here, we apply classical density functional theory to study how salt changes the microphase morphology of diblock copolymers. Polymers are freely jointed and one monomer type favorably interacts with ions, to account for the selective solvation that arises from different dielectric constants of the microphases. By including correlations from liquid state theory of an unbound reference fluid, the theory can treat chain behavior, microphase separation, ion correlations, and preferential solvation, at same coarse grained level. We show good agreement with molecular dynamics simulations.
Authors:
 [1] ;  [2] ;  [1]
  1. The Ohio State Univ., Columbus, OH (United States). William G. Lowrie Dept. of Chemical and Biomolecular Engineering
  2. The Ohio State Univ., Columbus, OH (United States). William G. Lowrie Dept. of Chemical and Biomolecular Engineering; LG Chem, Ltd., Daejeon (Korea, Republic of). LG Chem Research Park
Publication Date:
Grant/Contract Number:
SC0014458; SC0014209; 1454343
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 120; Journal Issue: 12; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; classical statistical mechanics; block copolymers; molecular dynamics
OSTI Identifier:
1468577
Alternate Identifier(s):
OSTI ID: 1427878

Brown, Jonathan R., Seo, Youngmi, and Hall, Lisa M.. Ion Correlation Effects in Salt-Doped Block Copolymers. United States: N. p., Web. doi:10.1103/PhysRevLett.120.127801.
Brown, Jonathan R., Seo, Youngmi, & Hall, Lisa M.. Ion Correlation Effects in Salt-Doped Block Copolymers. United States. doi:10.1103/PhysRevLett.120.127801.
Brown, Jonathan R., Seo, Youngmi, and Hall, Lisa M.. 2018. "Ion Correlation Effects in Salt-Doped Block Copolymers". United States. doi:10.1103/PhysRevLett.120.127801. https://www.osti.gov/servlets/purl/1468577.
@article{osti_1468577,
title = {Ion Correlation Effects in Salt-Doped Block Copolymers},
author = {Brown, Jonathan R. and Seo, Youngmi and Hall, Lisa M.},
abstractNote = {Here, we apply classical density functional theory to study how salt changes the microphase morphology of diblock copolymers. Polymers are freely jointed and one monomer type favorably interacts with ions, to account for the selective solvation that arises from different dielectric constants of the microphases. By including correlations from liquid state theory of an unbound reference fluid, the theory can treat chain behavior, microphase separation, ion correlations, and preferential solvation, at same coarse grained level. We show good agreement with molecular dynamics simulations.},
doi = {10.1103/PhysRevLett.120.127801},
journal = {Physical Review Letters},
number = 12,
volume = 120,
place = {United States},
year = {2018},
month = {3}
}