Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 7, 2014
Previous Article Next Article

Scaling behavior and local structure of ion aggregates in single-ion conductors

Author affiliations

Abstract

Single-ion conductors are attractive electrolyte materials because of their inherent safety and ease of processing. Most ions in a sodium-neutralized PEO sulfonated-isophthalate ionomer electrolyte exist as one dimensional chains, restricted in dimensionality by the steric hindrance of the attached polymer. Because the ions are slow to reconfigure, atomistic MD simulations of this material are unable to adequately sample equilibrium ion structures. We apply a novel coarse-graining scheme using a generalized-YBG procedure in which the polymer backbone is completely removed and implicitly represented by the effective potentials of the remaining ions. The ion-only coarse-grained simulation allows for substantial sampling of equilibrium aggregate configurations. We extend the wormlike micelle theory to model ion chain equilibrium. Our aggregates are random walks which become more positively charged with increasing size. Defects occur on the string-like structure in the form of “dust” and “knots,” which form due to cation coordination with open sites along the string. The presence of these defects suggest that cation hopping along open third-coordination sites could be an important mechanism of charge transport using ion aggregates.

Graphical abstract: Scaling behavior and local structure of ion aggregates in single-ion conductors

Back to tab navigation

Article information


Submitted
17 Oct 2013
Accepted
04 Dec 2013
First published
05 Dec 2013

Soft Matter, 2014,10, 978-989
Article type
Paper

Scaling behavior and local structure of ion aggregates in single-ion conductors

K. Lu, J. F. Rudzinski, W. G. Noid, S. T. Milner and J. K. Maranas, Soft Matter, 2014, 10, 978
DOI: 10.1039/C3SM52671B

Social activity

Search articles by author

Spotlight

Advertisements