摘要
借助管式炉实验台在不同温度下研究了燃烧天池南矿、五彩湾、宜化三种典型准东煤过程中煤灰矿物质的形成机理,并利用XRD手段分析矿物质组成,结果表明:1100℃时有大量钙镁黄长石生成,是1100℃下煤灰中的重要矿物质;钙镁黄长石生成路径的第一步是形成硅灰石,然后再与氧化镁反应形成钙镁黄长石。基于实验结果,采用密度泛函理论在B3LYP/6-311G++(d,p)水平上对钙镁黄长石的生成路径进行研究,并进行动力学分析。结果表明,硅灰石的形成过程中路径2更容易进行,且该反应的决速性步骤是CaO与SiO_2相连成键后,SiO_2上的O原子转移步骤;之后,CaSiO_3进行无势垒络合,形成2CaSiO_3后再与Mg O发生反应,最终形成Ca2Mg Si2O7,该反应中的最大势垒出现在2CaSiO_3与Mg O相连成键后各原子的转动过程中。
The formation mechanism of coal ash minerals in the three typical quasi-east coal processes of burning Tianchi South Mine,Wucaiwan and Yihua was studied at different temperatures by means of tubular furnace test bench.The mineral composition was analyzed by XRD.At1100℃,there is a large amount of calcium,magnesium and feldspar formation,which is an important mineral in coal ash at1100℃.The results show that the first step in the formation mechanism of akermanite is the generate of CaSiO3,then it react with MgO to form the akermanite.Based on the experimental results,the formation mechanism of akermanite was reserached by density functional theory at the B3LYP/6-311G++(d,p),and the kinetic analysis was studied.The results show that the second path during the formation of the wollastonite is easier to carry out,and the decisive step of this reaction is the O atom transfer step of SiO2after CaO is bonded to SiO2.After that,CaSiO3is complexed without barrier to form2CaSiO3and reactes with MgO,finally forming Ca2MgSi2O7,in this process,the maximum potential barrier occurs in the rotational step of the atoms after the bonding of2CaSiO3with MgO.
作者
翟中媛
金晶
王永贞
侯封校
杨浩然
李焕龙
ZHAI Zhongyuan;JIN Jing;WANG Yongzhen;HOU Fengxiao;YANG Haoran;LI Huanlong(School of Energy and Power Engineering,Collaborative Innovation Research Institute,University of Shanghai for Science&Technology,Shanghai200093,China)
出处
《化工学报》
EI
CAS
CSCD
北大核心
2018年第12期5266-5275,共10页
CIESC Journal
基金
国家十三五科技支撑计划项目(2017YFF0209800).
