Work

Talk: Polymer Informatics Tools for Sustainable Practices

Year: 2025

Type: article

Abstract: Oral contribution presented at IUPAC Macro 2024 World Polymer Congress (https://www.macro2024.org/) which took place at the University of Warwick, UK on 1st-4th of July 2024. Abstract: In pursuance of making the polymer industry more sustainable, computational studies have been enriched with biodegradable polymers. However, owing to their complex structure resembling proteins, investigating the structure-properties-performance relationship of these polymers by simulations is still challenging.We present a systematic bottom-up approach starting from the atomistic description and involving multiple computational techniques. We focus on poly(lactic acid) due to its wide usage in additive manufacturing. We build a chemistry-specific coarse-grained (CG) model to extend the time and length scales to those relevant for experimental studies. To close the loop, we reinsert the atomistic details into CG models by applying a machine-learning based methodology.Since the computational techniques are considered to be a more sustainable alternative to the experimental characterization, the presented generic and open-access methodology aims to facilitate the digital polymer design.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.17290362

Authors: Bacova, Petra, Christofi, Eleftherios, Harmandaris, Vagelis, Molina, Sergio I.

Institution: Universidad de Cádiz

Language: English

Topic: biodegradable polymer synthesis and properties

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

SDG: Responsible consumption and production

Open Access status: green

Funder: European Commission