Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study

Weyman, Alexander; Smiatek, Jens; Holm, Christian; Bier, Markus

doi:10.1063/1.5016814

Journal Article

FZJ-2018-01272

Microphase separation and the formation of ion conductivity channels in poly(ionic liquid)s: A coarse-grained molecular dynamics study

Weyman, A. (Corresponding author) ; Bier, M. (Corresponding author) ; Holm, C. (Corresponding author) ; Smiatek, J. (Corresponding author)FZJ*

2018
American Institute of Physics Melville, NY

The journal of chemical physics 148(19), 193824 - (2018) [10.1063/1.5016814]

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Please use a persistent id in citations: http://hdl.handle.net/2128/17428 doi:10.1063/1.5016814

Abstract: 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.

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