煤灰中掺杂高岭土实验的量子化学研究  

Quantum Chemistry Study of Doping Kaolin in Coal Ash

作　　者：杨政良 杜梅芳[1] 陈义丽[1] 李瑞莲 许鲁霞 李明强[2] YANG Zhengliang;DU Meifang;CHEN Yili;LI Ruilian;XU Luxia;LI Mingqiang(College of Science,University of Shanghai for Science and Techno Iogy,Shanghai 200093,China;Department of Power Engineering,University of Shanghai for Science and Technology,Shanghai 200093,China)

机构地区：[1]上海理工大学理学院,上海200093 [2]上海理工大学能源与动力工程学院,上海200093

出　　处：《材料科学与工程学报》2018年第4期568-572,634,共6页Journal of Materials Science and Engineering

基　　金：中国国家自然科学基金资助项目(51276212);国家科技支撑计划资助项目(2015BAA04B01);上海市科委计划资助项目(15dz1206500)

摘　　要：本文分别对掺杂3%、8%、12%高岭土掺杂比例的煤灰进行燃烧实验,对不同掺杂比例煤灰燃烧产物进行研究,再通过Materical studio软件对高岭石的能态密度、布局数、键长等性质进行计算。发现随高岭土掺杂比例增加,煤灰燃烧产物中钙长石和莫来石含量增加。通过量子化学计算可以得知高岭石中O13-H3、O17-H7、O18-H8、Al1-O2、Al3-O7、Al3-O6、Si4-O8、Si2-O5和Si1-O4键的键长较长,容易断裂。同时高岭石中的O1、O2、O3、O4、O5、O6、O7、O8、O9、O10原子和氧化钙中的Ca原子容易反应成键形成莫来石和钙长石,该结果说明向煤灰中添加高岭土可以提高准东煤的熔融温度。With the purpose to solve slagging problem,ccombustion of the coal ash at 3%,8%,12%kaolin blending ratio was researched.In the whole work,the combustion products were identified and DOS was calculated,and Milliken and the bond length of kaolinite were also evaluated with Materical Studio.It is found that with the increase of the kaolin doping ratio,anorthite and mullite become rich in the combustion products,which is the main reason leading to the increase of ash fusion temperature.The results of the calculation show that the bond lengths of O13-H3、O17-H7 and O18-H8,Al1-O2、Al3-O7 and Al3-O6,Si4-O8、Si2-O5 and Si1-O4 of kaolinite are easy to break.Mean time,O1,O2,O3,O4,O5,O6,O7,O8,O9,O10 atoms in kaolinite is easy to react with the Ca atoms in CaO to generate mullite and anorthite.It is proved by the experimental and theoretical study that adding kaolin to coal ash can improve the fusion temperature of coal ash obviously.

关 键 词：熔融特性 第一性原理 态密度 键长 

分 类 号：O413.1[理学—理论物理]