Lignin models for sustainability
Lignin presents a sustainable renewable bio-based alternative for the polymer industry’s current oil-based aromatic feedstock. Within the QuATOMs group, our research focusses on elucidating the complex molecular structure of lignin and discovering global structure-property relations, making use of quantum chemical calculations and AI-based models.
Lignin is the second most abundant biopolymer on earth, of which over 100 Mt is yearly produced as by-product of the paper industry. Although most of it is incinerated, it presents a sustainable renewable alternative for the oil-based aromatic feedstock for polymer industry. Within the QuATOMs group, our research focusses on elucidating the complex molecular structure of lignin (i.e., combinations of 3 different building blocks and 7 different interconnects gives rise to a combinatorial explosion of possibilities) and finding the relations with the global properties and behaviour, making use of quantum chemical calculations. AI-based models help us to map the combinatorial space.