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    基于ReaxFF反应力场的木质素化学链气化特性研究

    Study on characteristics of lignin Chemical Looping Gasification based on ReaxFF Reaction Force Field

    • 摘要: 化学链气化技术是一种新兴的能源转化技术,具有重要的研究和应用价值,随着近年来清洁能源需求的增加,该技术在生物质和煤炭气化领域的研究逐渐深入。为探索木质素在铁基载氧体作用下的化学链气化反应机理及过程,采用ReaxFF-MD模拟方法,以Fe2O3为载氧体对木质素化学链气化过程进行模拟。结果发现,Fe2O3不仅可以促进木质素的热解,而且能够提供晶格氧加强焦油和焦炭的裂解转化;提高温度可以增加CO和H2的产量,提高木质素的热解气化效率;载氧体与生物质的摩尔比的增大可以促进CO的生成,获得高产率的合成气当比率为2.5时,合成气产率最大为47.65%。此外,对比尖晶石NiFe2O4和Fe2O3性能发现,NiFe2O4能够为木质素化学链气化过程提供更多的晶格氧,提高了氢气的产率,有利于木质素向合成气的高效清洁转化,增强了碳转化率,满足当前减碳排放的目标要求。

       

      Abstract: Chemical looping gasification is an innovative energy conversion technology with significant research and application value. As the demand for clean energy has surged in recent years, research in this field has delved deeper into biomass and coal gasification. To explore the mechanism and process of lignin chemical looping gasification in the presence of iron-based oxygen carrier. The chemical looping gasification process of lignin was simulated by ReaxFF-MD method with Fe2O3 as oxygen carrier. It was found that Fe-based oxygen carrier could promote the pyrolysis of lignin and provide lattice oxygen to enhance the conversion of tar and coke. The yield of CO and H2 and the pyrolysis gasification efficiency of lignin can be increased by increasing temperature. The increase of the molar ratio of oxygen carrier to biomass can promote the formation of CO, and obtain the synthesis gas with high yield when the ratio is 2.5, the synthesis gas yield is up to 47.65%. In addition, comparing the properties of nickel ferrite spinel and iron oxide, it was found that NiFe2O4 can provide more lattice oxygen for the lignin chemical looping gasification process, improve the hydrogen yield, facilitate the efficient and clean conversion of lignin to syngas, enhance the carbon conversion rate, and meet the current target requirements of carbon emission reduction.

       

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