Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations

Gasification with supercritical water is an efficient process that can be used for the valorization of biomass. Lignin second most abundant biopolymer in biomass and its conversion fundamental future energy value-added chemicals. In this paper, gasification lignin by employing reactive force field molecular dynamics simulations (ReaxFF MD) was investigated. Guaiacyl glycerol-?-guaiacyl ether (GGE) considered as a model to evaluate reaction mechanism identify components at different temperatures from 1000 K 5000 K. The obtained results revealed reactions breaking started 2000 At primary stage ?-O-4 bond tends break into several compounds, forming mainly guaiacol 1,3-benzodioxole. particular, 1,3-benzodioxole undergoes dissociation forms cyclopentene-based ketones. Afterward, dealkylation occurred through hydroxyl radicals form methanol, formaldehyde methane. Above 2500 K, H2, CO CO2 are predominantly formed which molecules contributed hydrogen oxygen their formation. Understanding detailed lignin’s important