ArticleJournal of materials chemistry. C2023
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model.
Article in Journal of materials chemistry. C, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design.Journal of chemical theory and computation · 2026Article
- Simulation of Charge Distribution and Microstructure in Semicrystalline Polymeric Ionic-Electronic Conductors Using Classical Simulation at Constant Electrochemical Potential.Journal of chemical theory and computation · 2026Article
- Impact of Electrostatic Disorder on Intramolecular Electronic Coupling in Organic Mixed Ionic-Electronic Conductors: A Combined GRRM, MD, and QM/MM-CDFT Study.Molecules (Basel, Switzerland) · 2026Article
- Organic Mixed Ionic-Electronic Conductors for Organic Electrochemical Transistors: Sidechain Structure Influences Ion Uptake and Functional Performance.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Review
- Dynamics of disorder in mixed ionic-electronic transport in cross-linked non-conjugated redox polymers.Materials horizons · 2025Article
- Novel Isoindigo-Based Organic Semiconductors End Capped with 1,1-Dicyanomethylene-3-Indanone: Effect of the Bromination and Position of Bromine Substituents on the Chemical-Physical and Electrical Properties.Molecules (Basel, Switzerland) · 2025Article
- External Reorganization Energy upon Charge Transfer Reactions in Mildly Polar Media: The Case of Naphthalene in Tetrahydrofuran.The journal of physical chemistry letters · 2025Article
- Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers.Journal of chemical theory and computation · 2024Article
- The dynamic nature of electrostatic disorder in organic mixed ionic and electronic conductors.Materials horizons · 2024Article
- Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining.Chemical science · 2024Article
- Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes.Journal of the American Chemical Society · 2024Article
- Microstructural Model of Indacenodithiophene-The journal of physical chemistry letters · 2023Article
- On the fundamentals of organic mixed ionic/electronic conductors.Journal of materials chemistry. C · 2023Article
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6 authors.
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Abstract
In organic polymeric materials with mixed ionic and electronic conduction (OMIEC), the excess charge in doped polymers is very mobile and the dynamics of the polymer chain cannot be accurately described with a model including only fixed point charges. Ions and polymer are comparatively slower and a methodology to capture the correlated motions of excess charge and ions is currently unavailable. Considering a prototypical interface encountered in this type of materials, we constructed a scheme based on the combination of MD and QM/MM to evaluate the classical dynamics of polymer, water and ions, while allowing the excess charge of the polymer chains to rearrange following the external electrostatic potential. We find that the location of the excess charge varies substantially between chains. The excess charge changes across multiple timescales as a result of fast structural fluctuations and slow rearrangement of the polymeric chains. Our results indicate that such effects are likely important to describe the phenomenology of OMIEC, but additional features should be added to the model to enable the study of processes such as electrochemical doping.
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