Microscopic mechanism for CO2-assisted co-gasification of polyethylene and softwood lignin: A reactive force field molecular dynamics study

Co-gasification of biomass and waste plastic to produce syngas and value-added products is an attractive technology for renewable energy utilization and waste disposal. CO2 as a gasifying agent has received much attention as it can act as carbon source and oxidant in the reaction. In this paper, the feasibility and characteristics of CO2assisted co-gasification of polyethylene and softwood lignin were explored. Simulation results showed that the lignin macromolecule began to decompose through C-O-C bond breaking and the PE chain gradually decomposed through C-C bond breaking. CO2-assisted co-gasification showed a negative synergistic effect on gas yield at the early stage, which delayed the reaction, but showed a positive synergistic effect at the late stage. The reaction between CO2 and carbon-containing fragments greatly promoted CO production. The hydrogen and hydrocarbon radicals from PE were actively involved in H2 and hydrocarbon gas production. Compared with O2assisted co-gasification, the CO2-assisted and CO2/O2-assisted co-gasification yielded more CO, hydrocarbon gases and combustible gases and increased the lower heating value of gas product. This work sheds light on the underlying mechanisms of CO2-assisted co-gasification of polyethylene and softwood, and would be helpful for the development of this technology.