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    基于ReaxFF方法的煤氨混燃动力学竞争机制研究

    Study on kinetics competition mechanism of coal/ammonia co-combustion using ReaxFF

    • 摘要: 为实现碳减排,减少煤炭资源的使用,煤和氨气混合燃烧受到了广泛关注。通过反应分子动力学(ReaxFF MD)方法研究了不同温度、氧气当量比和掺氨比条件下煤氨混燃动力学竞争特性。结果表明,煤氨混燃过程中氨燃烧与煤燃烧之间会竞争氧气,且氨燃烧在竞争中占据优势,使得反应4NH3 + 3O2 → 2N2 + 6H2O向4NH3 + 5O2 → 4NO + 6H2O转化,导致NO生成增多。升高温度可以减少煤氨混燃未燃尽碳生成,并促进NO的均相还原反应,减少NO生成。降低氧气当量比可减少NO的生成,但会导致未燃尽碳生成增多,空气分级是煤氨混燃技术的关键。当掺氨比低于40%时,NO生成随掺氨比的增加而增多;当掺氨比高于40%时,由于NO均相还原反应增强,NO生成随着掺氨比的增加而减少。煤氨混燃动力学竞争效应对煤燃烧活化能的影响不大,但煤氨混燃存在协同效应,显著降低了氨燃烧活化能。

       

      Abstract: In order to achieve carbon reduction and reduce the use of coal resources, the co-firing of coal and ammonia has received widespread attention. The competitive characteristics of coal/ammonia co-combustion kinetics under different temperature, oxygen equivalence ratio, and ammonia blending ratio conditions were studied using reactive molecular dynamics (ReaxFF MD) method. The results showed that coal and NH3 will compete for O2, and NH3 has an advantage in the competition, making the reaction 4NH3 + 3O2 → 2N2 + 6H2O transform to 4NH3 + 5O2 → 4NO + 6H2O, resulting in higher NO emissions. Raising the temperature can reduce the generation of unburned carbon in coal/ammonia co-combustion, promote the homogeneous reduction reaction of NO, and reduce the generation of NO. Reducing the oxygen equivalence ratio can reduce the generation of NO, but it will lead to an increase in unburned carbon generation. Therefore, air staged combustion is important for coal/NH3 co-combustion. When the NH3 co-firing ratio is below 40%, NO emissions increase with the increase of NH3 co-firing ratio. When the NH3 co-firing ratio is above 40%, NO emissions decrease with the increase of NH3 co-firing ratio due to the enhanced homogeneous reduction reaction of NO. The competitive effect of coal/ammonia co-combustion kinetics has little effect on the activation energy of coal combustion, but there is a synergistic effect in coal/ammonia co-combustion, which significantly reduces the activation energy of ammonia combustion.

       

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