Publications

Showing 4 results for Author: Qinyu Zhu

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Sep, 2026

Journal

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of unde…
Aug, 2025

Journal

Emergent Nanostructure and Ion Transport in Polyzwitterion/Polyanion Blends

Solid polymer electrolytes (SPEs) hold great promise for the advancement of next-generation energy storage devices. However, the ion transport mechanism in SPEs remains poorly understood. In this study, we investigate blends of poly(1-(3-sulfonatopropyl)-2-vinylpyridinium) (P2VPPS) and poly(lithium (trifluoromethane)sulfonimide methacrylate) (P(MTFSI)Li) of varying molar r…
Dec, 2024

Journal

Using Data-Science Approaches to Unravel Insights for Enhanced Transport of Lithium Ions in Single-Ion Conducting Polymer Electrolytes

Solid polymer electrolytes have yet to achieve the desired ionic conductivity (>1 mS/cm) near room temperature required for many applications. This target implies the need to reduce the effective energy barriers for ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical c…
Oct, 2024

Journal

Dynamic Density Functional Theory of Polymers with Salt in Electric Fields

We present a dynamic density functional theory for modeling the effects of applied electric fields on the local structure of polymers with added salt (polymer electrolytes). Time-dependent equations for the local electrostatic potential and volume fractions of polymer, cation, and anion of added salt are developed using the principles of linear irreversible thermodynamics.…

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Publications

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

Emergent Nanostructure and Ion Transport in Polyzwitterion/Polyanion Blends

Using Data-Science Approaches to Unravel Insights for Enhanced Transport of Lithium Ions in Single-Ion Conducting Polymer Electrolytes

Dynamic Density Functional Theory of Polymers with Salt in Electric Fields