Decoding solvent-lignin interactions: The role of hydrogen bonding in enhancing solubility

As a by-product of the pulp and paper industry, lignin is often used as fuel and even waste treatment. Lignin has the advantages of large reserves, degradability, natural oxidation resistance, etc., and has the required quality of green biodegradable functional additives. However, the high-value application of lignin often involves the dissolution recombination process, and the dissolution barrier of lignin limits its application. The research mechanism of the microscopic interaction mechanism of lignin efficient dissolution has not been revealed. To address this, we employed molecular dynamics (MD) simulations, density functional theory (DFT), nuclear magnetic resonance (NMR), and infrared spectroscopy to investigate the hydrogen bonding interactions between the β-O-4 bond model compound (lignin dimer) and novel solvent systems. These studies provide a deeper understanding of the interactions between solvent molecules and lignin model compounds, thereby offering theoretical support for the development and design of more effective lignin solvent systems.