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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
Published on: August 12, 2013
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Mechanisms Underlying Ionic Mobilities in Nanocomposite Polymer Electrolytes
Ben Hanson1, Victor Pryamitsyn1, Venkat Ganesan1
1Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, United States.
ACS Macro Letters
|May 18, 2022
Summary
Adding titanium dioxide nanoparticles to polymer electrolytes decreases lithium ion conductivity. This is due to nanoparticles altering polymer structure and dynamics, impacting ion movement in poly(ethylene-oxide) (PEO) materials.
Area of Science:
- Materials Science
- Polymer Chemistry
- Computational Chemistry
Background:
- Nanoscale ceramic fillers can improve low-temperature conductivity in polymer electrolytes.
- The precise mechanisms by which these fillers affect ion mobility are not fully understood.
Purpose of the Study:
- To investigate the impact of titanium dioxide (TiO2) nanoparticles on lithium ion diffusion in poly(ethylene-oxide) (PEO) using molecular dynamics simulations.
- To elucidate the relationship between nanoparticle loading, polymer dynamics, and ion mobility.
Main Methods:
- Atomistic molecular dynamics simulations.
- Utilized multibody polarizable force fields.
- Studied lithium ion diffusivities in amorphous PEO with dispersed TiO2 nanoparticles.
Main Results:
- Lithium ion diffusivity decreased with increasing TiO2 nanoparticle concentration.
- Ion mobility was correlated with nanoparticle-induced changes in polymer segmental dynamics.
- Changes in polymer dynamics were linked to nanoparticle effects on polymer conformational features.
Conclusions:
- Nanoparticle fillers, specifically TiO2, modify polymer conformations and segmental dynamics in PEO.
- These alterations in polymer structure and dynamics ultimately influence the ion mobilities within polymer electrolytes.
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