QuantumLignin

The QuantumLignin project aims to elucidate the structure-property relationships of lignin as function of the chemical environment, creating an additive model of lignin. 

Lignin is the second most abundant biopolymer after cellulose and represents a promising renewable source of aromatic chemicals for sustainable biorefineries. However, its highly heterogeneous structure, dominated by β-O-4 inter-unit linkages involving predominantly guaiacyl, syringyl, and p-hydroxyphenyl units, limits molecular-level understanding.

QuantumLignin project applies quantum chemical (QC) simulations, supported by complementary computational approaches, to investigate the structural, electronic, spectroscopic, and reactivity properties of lignin model compounds ranging from monomers to 20-unit oligomers under different chemical environments. A comprehensive QC property library will be established to reveal structure-property relationships, while thermodynamic and kinetic analyses of lignin (de)polymerisation reactions will provide insights into sustainable lignin valorisation. The generated data will also support the development of AI-driven predictive models for lignin chemistry and contribute to the rational design of efficient lignin conversion strategies.

Minh-Thu Bui, MSc. Chemistry ’24 (Grenoble, FR)