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Molecular Design and Ion Transport Mechanisms in Polymer Electrolytes

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Electrochemistry".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 847

Special Issue Editor


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Guest Editor
Institute for Frontier Materials, Deakin University, Burwood, VIC, Australia
Interests: solid-state electrolytes

Special Issue Information

Dear Colleagues,

Polymer electrolytes and ion-conducting ionomers are central to safer, higher-energy electrochemical technologies, including solid-state batteries and proton-based devices. However, achieving fast ion transport while maintaining mechanical integrity, interfacial stability, and wide electrochemical windows remains a major challenge. This Special Issue welcomes original research articles and focused reviews that advance the molecular design, characterisation, and mechanistic understanding of ion transport in polymer electrolytes. Topics of interest include, but are not limited to, the following: single-ion conducting polymers; polymerised ionic liquids and protic polymer networks; zwitterionic and mixed-anion strategies for ion dissociation; polymer–salt/ionic liquid interactions; morphology and phase behaviour (including microphase separation); and the relationship between segmental dynamics and conductivity. Contributions addressing electrode/electrolyte interfaces, transport in composite and gel polymer electrolytes, and structure–property correlations using advanced techniques (e.g., impedance analysis, solid-state NMR, FTIR/Raman, scattering, microscopy, and modelling) are particularly encouraged. By bringing together chemistry-led materials innovation with rigorous transport mechanisms, this Special Issue aims to provide design rules that accelerate polymer electrolyte translation into practical, durable energy devices.

Dr. Faezeh Makhlooghiazad
Guest Editor

Manuscript Submission Information

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Keywords

  • polymer electrolytes
  • ion transport mechanisms
  • single-ion conductors
  • polymerised ionic liquids
  • zwitterionic additives
  • mixed-anion electrolytes
  • solid-state batteries
  • proton-conducting membranes
  • ionomers
  • proton-exchange membrane fuel cells
  • interfacial stability

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Published Papers (1 paper)

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Research

20 pages, 1763 KB  
Article
Impact of Electrostatic Disorder on Intramolecular Electronic Coupling in Organic Mixed Ionic–Electronic Conductors: A Combined GRRM, MD, and QM/MM-CDFT Study
by Zhanglei Gao, Bowen Xiao, Naoki Kishimoto and Takahiro Murashima
Molecules 2026, 31(5), 774; https://doi.org/10.3390/molecules31050774 - 25 Feb 2026
Viewed by 613
Abstract
Organic mixed ionic–electronic conductors (OMIECs) are pivotal for bioelectronics; however, the microscopic origins of doping-dependent charge transport remain elusive. In this study, we established a multi-scale computational framework to quantify the distinct intramolecular electronic coupling (Hab) distributions in systems [...] Read more.
Organic mixed ionic–electronic conductors (OMIECs) are pivotal for bioelectronics; however, the microscopic origins of doping-dependent charge transport remain elusive. In this study, we established a multi-scale computational framework to quantify the distinct intramolecular electronic coupling (Hab) distributions in systems with 25% and 75% doping levels. Our protocol employs automated quantum chemical calculations to exhaustively identify intrinsic local minima, ensuring thermodynamically stable initial conformations. Subsequent Molecular Dynamics (MD) simulations characterize the equilibration timescales and counter-ion dispersion behaviors. The simulation results reveal that the 75% doped system exhibits significantly stronger counter-ion confinement and a distinct electrostatic landscape compared to the 25% system. Finally, hybrid QM/MM calculations integrated with Constrained Density Functional Theory (CDFT) were utilized to evaluate Hab within these specific environments. The computed coupling distributions show a clear correlation with local electrostatic fluctuations induced by differing counter-ion arrangements. These findings indicate that doping-induced environmental disorder is a critical factor modulating intramolecular transport efficiency, providing a theoretical basis for optimizing OMIEC performance through electrostatic engineering. Full article
(This article belongs to the Special Issue Molecular Design and Ion Transport Mechanisms in Polymer Electrolytes)
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