Experimental and ReaxFF MD study on the release characteristics of gaseous nitrogen during pressurized bituminous coal gasification

Lei, Ming; Zeng, Yiteng; Hong, Dikun; Zhao, Zhilin; Tian, Xi; Zhang, Lei; Zhang, Qian

doi:10.1016/j.fuel.2024.131428

Cited by 5 publications

References 72 publications

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Enhancing Burning Rate of Ammonium Nitrate by Ammonia Borane: Mechanism from Reactive Molecular Dynamics Simulation

Yu,

Jiang,

et al. 2024

Chemistry An Asian Journal

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The development of ammonium nitrate (AN)/ammonia borane (AB) as a green propellant is crucial for their applicability in different engines. This study investigates the release patterns of small products, particularly nitrogen‐containing molecules, during the initial pyrolysis of AN/AB at low and high pressures using ReaxFF MD simulations. Compared with pure AN, the addition of AB gives the hybrid system enhanced reactivity, leading to faster decomposition and higher energy release. The results show that the consumption of AN in the S13 system (AB with a mass ratio of 12.6 %) is accelerated at 1.47 MPa. NO2 and NO are produced through HNO3 and NO3. At 6.89 MPa, AN exhibits the fastest decomposition rate in the S15 system. The high pressure enhances more reactions of NO with free radicals such as NH and accelerates the release of N2. As the percentage content of AB increases to 15.3%, more H2O while more NO2 is generated. The effect of AB on the generation of radicals such as H2 and H, is analyzed. AB not only promotes the initial pyrolysis of AN but also accelerates the conversion of intermediates.

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