In silico solvent selection for optimum lignin depolymerisation process

The lignin polymer is the most abundant natural source of renewable aromatic molecules. Lignin depolymerization is a set of complex reactions for which kinetic modelling is challenging. The impact of the solvent on monomer yield was modelled based on limited experimental data, therefore enabling in silico testing of promising candidates from the GSK list of green solvents. Using ethanol as the solvent could decrease the CO2 emissions by 82% compared to the base case with tetrahydrofuran. The design was found to be most sensitive to coefficients linking solvent polarity and yield. By implementing a feedback loop between the lab-scale and process design, this methodology can guide experimental work with process-level considerations, therefore accelerating the development of biorefining processes.