Solitons in Poly(oxyethylene)

TL;DR

This paper presents a soliton model for poly(oxyethylene) that explains its conformational properties and their implications for ion capture and solubility, supported by quantum chemistry analysis of a 40-unit chain.

Contribution

It introduces a novel soliton-based model for poly(oxyethylene) conformations, linking structural excitations to functional properties.

Findings

Soliton solutions describe stable conformational excitations in the polymer.

The model correlates conformational changes with enhanced ion capture and solubility.

Quantum chemistry confirms the model's predictions for a 40-unit chain.

Abstract

We introduce a soliton model to describe conformational structure of poly(oxyethylene) in aqueous solution. The model is based on former investigations for twistons in polyethylene, and the soliton solution corresponds to stable excitation that locally transforms the gauche conformation of the O-CH2-CH2-O dihedral angle from the positive (negative) configuration to its negative (positive) partner. The conformational deformation in the polymer main chain is mediated by the unstable cis conformation which changes the physical profile of the chain, contributing to trigger important properties of the polymer. For instance, it may activate the process for the capture of metallic ions in aqueous solution and it may also enlarge solubility of the polymer in water. The soliton solution is used to guide a quantum chemistry investigation that examine, and characterize, a chain containing 40 monomeric units, tracing quantitative correlations with the soliton model.