An Integrated Approach for the Sustainable Production of Furan Chemicals from Rice Straw Using THF/Water-Based Systems

The solvent effect plays a critical role in the process of extracting chemicals from rice straw for high-value utilization. However, studying the solvent effect in the hydrothermal decomposition of rice straw solely through experimental methods remains challenging. This study investigated a tetrahydrofuran/water composite solvent system for the sustainable production of furan chemicals from rice straw. The process achieved a furan chemical yield of 91.1% and a 22.7% yield of levulinic acid. Remarkably, this study employs an integrated approach combining quantum chemical calculations, molecular dynamics simulations, and experimental validation to elucidate the molecular-scale mechanism of solvent effects on rice straw hydrolysis and depolymerization in a co-solvent system. Under kinetic control, water molecules facilitate the formation and migration of the catalytic active center, while the organic solvent stabilizes both the center and the furan products via electronic structure modulation. As a result of this positive synergy, technical−economic analysis indicates that processing 1000 kg of rice straw via the developed method can generate an estimated revenue of 155.56 USD. This study establishes a viable model for the economically sustainable production of high-value chemicals from rice straw, providing a blueprint for the large-scale green biorefining of other biomass feedstocks.