Investigation of Petroleum Coke Gasification with CO₂/H₂O Mixtures and S/N Removal Mechanism via ReaxFF MD Simulation.

ABSTRACT: The removal of environmentally harmful S/N is crucial for utilization of high-S petroleum coke (petcoke) as fuels. Gasification of petcoke enables enhanced desulfurization and denitrification efficiency. Herein, petcoke gasification with the mixture of two effective gasifiers (CO₂ and H₂O) was simulated via reactive force field molecular dynamics (ReaxFF MD). The synergistic effect of the mixed agents on gas production was revealed by altering the CO₂/H₂O ratio. It was determined that the rise in H₂O content could boost gas yield and accelerate desulfurization. Gas productivity reached 65.6% when the CO₂/H₂O ratio was 3:7. During the gasification, pyrolysis occurred first to facilitate the decomposition of petcoke particles and S/N removal. Desulfurization with the CO₂/H₂O gas mixture could be expressed as thiophene-S → S → COS → CHOS, thiophene-S → S → HS → H₂S. The N-containing components experienced complicated mutual reactions before being transferred into CON, H₂N, HCN, and NO. Simulating the gasification process on a molecular level is helpful in capturing the detailed S/N conversion path and reaction mechanism.

SUBMITTER: Tian J 

PROVIDER: S-EPMC10210290 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature