This title appears in the Scientific Report :
2018
Please use the identifier:
http://hdl.handle.net/2128/17428 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.5016814 in citations.
Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study
Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study
We study generic properties of poly(ionic liquid)s (PILs) via coarse-grained molecular dynamics simulations in bulk solution and under confinement. The influence of different side chain lengths on the spatial properties of the PIL systems and on the ionic transport mechanism is investigated in detai...
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Personal Name(s): | Weyman, Alexander (Corresponding author) |
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Bier, Markus (Corresponding author) / Holm, Christian (Corresponding author) / Smiatek, Jens (Corresponding author) | |
Contributing Institute: |
Helmholtz-Institut Münster Ionenleiter für Energiespeicher; IEK-12 |
Published in: | The journal of chemical physics, 148 (2018) 19, S. 193824 - |
Imprint: |
Melville, NY
American Institute of Physics
2018
|
PubMed ID: |
30307256 |
DOI: |
10.1063/1.5016814 |
Document Type: |
Journal Article |
Research Program: |
Electrochemical Storage |
Link: |
Published on 2018-02-14. Available in OpenAccess from 2019-02-14. Published on 2018-02-14. Available in OpenAccess from 2019-02-14. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.5016814 in citations.
We study generic properties of poly(ionic liquid)s (PILs) via coarse-grained molecular dynamics simulations in bulk solution and under confinement. The influence of different side chain lengths on the spatial properties of the PIL systems and on the ionic transport mechanism is investigated in detail. Our results reveal the formation of apolar and polar nanodomains with increasing side chain length in good agreement with previous results for molecular ionic liquids. The ion transport numbers are unaffected by the occurrence of these domains, and the corresponding values highlight the potential role of PILs as single-ion conductors in electrochemical devices. In contrast to bulk behavior, a pronounced formation of ion conductivity channels in confined systems is initiated in close vicinity to the boundaries. We observe higher ion conductivities in these channels for increasing PIL side chain lengths in comparison with bulk values and provide an explanation for this effect. The appearance of these domains points to an improved application of PILs in modern polymer electrolyte batteries. |