DigiLignin: ab-initio modelling of sustainable polymers

Abstract

The design and creation of bio-inspired materials is an active research area with thrilling potential applications in sustainable production. Particularly, lignin polymers-which are molecules mostly responsible for the structural support of plants-have potential as renewable source of biofuels, aromatic chemicals and value-added products in polymer chemistry. Lignin polymers are composed of three building blocks (paracoumaryl, coniferyl and sinapyl alcohols) which can form long branched chains through different linkages, making the exact large scale atomic structure an unknown. The precise influence of lignin polymer structure at the atomic level on their physical and chemical properties remains unknown. In this work, we aim at providing the most exhaustive description of lignin. For this purpose, we plan on generating a library of molecules using molecular dynamics, to discriminate the most relevant lignin polymer, which will be investigated in depth by means of DFT calculations to predict their properties. We believe the insights our work will provide could lead to a more accurate description of these materials, potentially paving the way for sustainable production of high-quality alternatives to plastics for many applications.