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Reductive Electropolymerization of a Vinyl-containing Poly-pyridyl Complex on Glassy Carbon and Fluorine-doped Tin Oxide Electrodes

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Solid-State Electron Affinity Analysis of Amorphous Fluorinated Polymer Electret.

Seonwoo Kim¹, Anton Melnyk², Denis Andrienko²

¹Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.

The Journal of Physical Chemistry. B

|November 5, 2020

Summary

This summary is machine-generated.

This study models electron trapping in amorphous polymer electrets using molecular dynamics and quantum mechanics. The findings accurately predict polymer charging performance, validating the simulation approach.

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Area of Science:

Materials Science
Computational Chemistry
Polymer Physics

Background:

Amorphous polymer electrets are crucial for electronic devices.
Understanding electron trapping is key to optimizing electret performance.
Existing methods for analyzing electron trapping in amorphous systems have limitations.

Purpose of the Study:

To investigate electron trapping phenomena in amorphous polymer electrets.
To develop and validate a computational method for predicting electret charging performance.
To explore the relationship between molecular structure and electron affinity in amorphous polymers.

Main Methods:

Utilized molecular dynamics (MD) simulations to model amorphous polymer systems (CYTOP).
Parametrized MD simulations using ab initio calculations and density functional theory (DFT).
Performed quantum mechanical calculations to determine electron affinity and incorporated electrostatic interactions and multipole induction.

Main Results:

Reproduced amorphous polymer systems with varying end groups.
Calculated solid-state electron affinities exhibited a Gaussian-type distribution.
Simulation results showed good agreement with experimental surface potential and thermally stimulated discharge spectra.

Conclusions:

The developed computational approach reliably predicts the charging performance of amorphous polymer electrets.
The study highlights the importance of considering molecular conformation and electrostatic interactions in electron trapping.
This work provides a robust framework for designing and optimizing polymer electret materials.