Study on Synergistic Effect Mechanism of Coal/ammonia Co-pyrolysis based on ReaxFF MD Method
In order to further reveal the synergistic effect mechanism of coal/ammonia co-pyrolysis,the reactive molecular dynamics(ReaxFF MD)method was used to study the characteristics of coal pyroly-sis,ammonia pyrolysis and coal/ammonia co-pyrolysis at 3 000 K,3 250 K and 3 500 K,revealing the synergistic effect mechanism of coal/ammonia co-pyrolysis.The results indicate that coal significantly re-duces the activation energy of ammonia pyrolysis and promotes ammonia pyrolysis.The generation of free radicals from coal pyrolysis promotes the reaction of NH3+M changing into NH2+H+M,thereby pro-moting the decomposition of ammonia to generate H2.During coal/ammonia co-pyrolysis,ammonia pro-motes the release of coal pyrolysis volatiles.Ammonia slightly promotes the generation of coal pyrolysis tar,and significantly promotes the generation of H2O,HCN and C2H2 of coal pyrolysis gas products.Meanwhile,ammonia promotes the generation of organic gas products from coal pyrolysis,but has little effect on the generation of CO.The research results of this paper indicate that the synergistic effect of coal/ammonia co-pyrolysis is beneficial for stable ignition of coal/ammonia co-combustion.
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