# Atomistic Insights into Structure and Properties of ε‑Caprolactone Oligomers

## TL;DR

This paper explores the structure and properties of ε-Caprolactone oligomers to help design sustainable, biodegradable materials.

## Contribution

The paper introduces the first application of a multiscale Quantum Cluster Equilibrium method to oligomer systems.

## Key findings

- Two melting temperatures were observed experimentally and confirmed by theoretical calculations.
- The multiscale method successfully predicted the behavior of ε-Caprolactone oligomers.
- Comprehensive characterization was done using NMR, SEC, DSC, and TGA.

## Abstract

The design of functional and sustainable materials requires
a detailed
understanding of the material properties and degradation mechanisms.
In particular, the design of fully biodegradable polymers could allow
a quick and controlled decomposition of materials before they accumulate
in the environment and break down to micro- and nanoplastics. An important
degradation pathway proceeds via the hydrolysis of polyesters. To
obtain the best performing material candidates, a multiscale-level
understanding that takes into account electronic structure combined
with multiple configurations at the macroscopic scale is necessary.
In this contribution, we present the extension of the multiscale Quantum
Cluster Equilibrium method to oligomer materials. We showcase the
first application of this methodology to oligomer systems, in particular
oligo­(ε-Caprolactone). The ε-Caprolactone oligomers were
synthesized and characterized comprehensively by means of NMR, SEC,
DSC, and TGA. Experimentally, two melting temperatures were observed,
which were predicted by theoretical calculations and are in convincing
agreement.