Experimental and ReaxFF molecular dynamic study of NO emission during municipal sludge/coal co-combustion

Investigation of N Migration during Municipal Sludge/Coal Co-Pyrolysis via ReaxFF Molecular Dynamics

“…Additionally, the acceleration of sludge-N migration to tar and gas was attributed to the generation of OH radicals from coal, which attacked the weak bonds in the sludge. These findings align consistently with the conclusions reported in the author’s previous research . Furthermore, the negative synergistic effect on the N release in the initial reaction during co-pyrolysis was attributed to the suppression of coal-N migration to tar and gas during co-pyrolysis.…”

“…Subsequently, tar-N exhibited a decreasing trend, while char-N and gas-N continued to increase. In a previous work by the authors, it was shown that nitrogen migrated to small molecular fragments upon the cleavage of large organic molecules during thermal decomposition. Furthermore, Miura highlighted that the pyrolysis reactions of hydrocarbons can be categorized into initial reactions and secondary reactions of tar.…”

“…The C/H/O/N reactive force field was employed to characterize the pyrolysis products, with a bond order cutoff of 0.3 Å. In addition, the atomic labeling method , was employed to distinguish whether the co-pyrolysis intermediates and products were originated from sludge or coal. To minimize simulation errors, all simulations were repeated three times.…”

“…These findings align consistently with the conclusions reported in the author's previous research. 25 Furthermore, the negative synergistic effect on the N release in the initial reaction during co-pyrolysis was attributed to the suppression of coal-N migration to tar and gas during copyrolysis.…”

“…They found that adding water reduced the fraction of nitrogen in the condensation products. In previous studies by the authors, 25 the NO release behavior during sludge/coal co-combustion was evaluated using ReaxFF MD. During co-combustion, a positive impact on NO reduction was obtained.…”