Influence of different gasifying agents on the cellulose gasification mechanism using reactive molecular dynamic simulations.

In this study, reactive molecular dynamics simulations were employed to investigate cellulose gasification using different gasifying agents (i.e., O 2 , steam, and CO 2). The simulation results were analyzed by various indicators, including product distribution, generation pathways of gaseous products, evolutions of bonds and pyran rings, carbon conversion efficiency, and kinetic parameters. Moreover, the differences among three gasifying agents were highlighted. Results show that O 2 gasification yields a higher CO yield while inhibiting H 2 production. The introduction of gasifying agents promotes cleavage of C–C bonds while facilitating the formation of C–O and H–O bonds, compared to cellulose pyrolysis. The addition of O 2 exhibits the most pronounced enhancement in carbon conversion efficiency, followed by H 2 O and CO 2. Additionally, the activation energies of gasification processes are lower than that of cellulose pyrolysis, and a general decreasing trend in activation energy is observed with increasing the amount of gasifying agent. All these observations, particularly regarding the effects of gasifying agents on cellulose gasification products and the formation pathways of major product species, provide valuable insights for predicting and optimizing the cellulose gasification process. • Cellulose gasification was studied by reactive molecular dynamics simulations. • Effects of three different gasifying agents (O 2 , steam, and CO 2) were explored. • Product distribution and generation pathways of gaseous products were presented. • Temporal evolutions of bonds and pyran rings were analyzed. • Carbon conversion efficiency and kinetic parameters were also discussed. [ABSTRACT FROM AUTHOR]