Talk: Polymer Informatics Tools for Sustainable Practices

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.