Thermodynamic driving forces in contact electrification between polymeric materials

TL;DR

This study uses molecular dynamics simulations to explore how thermodynamic factors influence contact electrification in polymers, highlighting the role of water-ion transfer and molecular interactions at interfaces.

Contribution

It provides the first molecular-level evidence that thermodynamic ion transfer drives contact charging in insulating polymers, aligning with experimental data.

Findings

Water-ion transfer explains charge directionality.

Thermodynamics predicts preferred charge transfer.

Molecular interactions at interfaces influence charging trends.

Abstract

Contact electrification, or contact charging, refers to the process of static charge accumulation after rubbing, or even simple touching, of two materials. Despite its relevance in static electricity, various natural phenomena, and numerous technologies, contact charging remains poorly understood. For insulating materials, even the species of charge carrier may be unknown, and the direction of charge-transfer lacks firm molecular-level explanation. We use all-atom molecular dynamics simulations to investigate whether thermodynamics can explain contact charging between insulating polymers. Building on prior work implicating water-ions (e.g., hydronium and hydroxide) as potential charge carriers, we predict preferred directions of charge-transfer between polymer surfaces according to the free energy of water-ions within water droplets on such surfaces. Broad agreement between our predictions and experimental triboelectric series indicate that thermodynamically driven ion-transfer likely influences contact charging of polymers. Importantly, simulation analyses reveal how specific interactions of water and water-ions proximate to the polymer-water interface explains observed trends. This study establishes relevance of thermodynamic driving forces in contact charging of insulators with new evidence informed by molecular-level interactions. These insights have direct implications for future mechanistic studies and applications of contact charging involving polymeric materials.