QUANUM CHEMICAL STUDY ON THE FLUXING EFFECT OF ADDITIONS OF BORAX ON COAL ASH
Experiment was conducted in which mixtures of borax fluxing and four kinds of coal ashes from China covering a range of silica to alumina ratios were subjected to the AFTs test. There is an obvious tendency that the ash-fusion temperature change resulting from the borax fluxing give rise to a transition from mullite to nepheline. The quantum chemistry software package DMol3 which belong to the MS (materials studio), was applied with the density functional theory (DFT) to calculation. The result illuminates different structures of mullite and nepheline respectively. The calculation of reaction activity of mullite also provide further information that mullite is difficulty to combine with electron donor, easy to combine with electron acceptor. And the activity of Si is higher than one of Al when the system combines with electron donor. Addictive Na2O in which the Na+ is very easy to enter into the lattice of mullite caused a transition from mullite to nepheline ultimately, which may have some significance in choosing borax fluxing to reduce the ash-fusion temperature.
AFTs boraz fluzing quantum chemistry calculation structure reaction activity
Jie LI Meifang DU Bo YAN Zhongxiao ZHANG
College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China Department of Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093,
国际会议
第六届煤燃烧国际会议(The 6th International Symposium on Coal Combustion)
武汉
英文
180-184
2007-12-01（万方平台首次上网日期，不代表论文的发表时间）