Microscopic mechanism analysis of inhibition on methane explosion by diatomite

被引：0
|
作者：
He W. [1 ]
Hao C. [1 ]
Zhang Y. [1 ]
Deng C. [1 ]
Zhang J. [2 ]
机构：
[1] School of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan
[2] Xi’ an Research Institute Co.,Ltd., China Coal Technology and Engineering Group Corp., Xi’an
来源：
Meitan Xuebao/Journal of the China Coal Society | 2022年 / 47卷 / 10期
关键词：
adsorption energy; diatomite; gas explosion; kinetic;
D O I：
10.13225/j.cnki.jccs.2021.1457
中图分类号：
学科分类号：
摘要：
Based on the theory of quantum chemistry, the mechanism of inhibiting gas explosion by diatomite was investigated in this study. Taking the methane oxidation chain reaction as the starting point, the interaction between the two main silanol (single silanol and vicinal silanol) in diatomite and the key intermediate products (·H,·OH and HCHO) was analyzed. From the kinetic point of view, combined with the relationship between reaction energy barrier and reaction rate constant with temperature (25-1 000 ℃), the effect of diatomite and free radical reaction on chain reaction was explained. From the perspective of adsorption, the weak interaction type of physical adsorption of HCHO by diatomite and the effect of adsorption on chain reaction were explained by using the visual analysis of adsorption energy and weak interaction. The results show that:① two common structures in diatomite, i. e., single silanol and vicinal silanol, show some different properties in the reaction with free radicals. Among them, the vicinal silanol has a better inhibitory effect. At 31 ℃, it starts to affect the chain reaction, at 122 ℃, it reaches the same rate as the corresponding methane oxidation chain reaction, which effectively weakens the chain reaction. At the temperatures of 259 ℃ and higher, the chain reaction is effectively inhibited (more than 10 times the rate of the chain reaction). ② Due to the polar hydroxyl structure on the surface of diatomite, both models can form a relatively stable hydrogen bond structure with HCHO. Among them, single silanol has higher atom utilization, while vicinal silanol has stronger adsorption performance (the difference is about 0.9 kJ/ mol). ③ Vicinal silanol has a good effect on both the consumption of free radicals and the adsorption of HCHO. That is to say, natural diatomite can enhance the inhibitory effect by increasing the concentration of vicinal silanol. ④ With reference to the inhibition mechanism of vicinal silanol, in the future screening of new inhibitors, the concentration of surface polar hydroxyl groups can be used as one of the selection criteria. © 2022 China Coal Society. All rights reserved.
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页码：3695 / 3703
页数：8
相关论文
共 37 条
  • [11] HE Z, LI X, ZHU W, Et al., Effect of water on gas explosions:Combined { reaxff} and ab initio { md} calculations[ J], Rsc, 4, 66, pp. 35048-35054, (2014)
  • [12] Synthetic Amorphous Silica and Silicates
  • [13] LUO Zhenmin, Study of suppression materials’ characteristics and effects on gas explosion, (2009)
  • [14] CHENG Fangming, DENG Jun, LUO Zhenmin, Et al., Experimentalstudy on inhibiting gas explosion using diatomite powder [ J], Journal of Mining & Safety Engineering, 27, 4, pp. 604-607, (2010)
  • [15] CHENG Fangming, Experimental research on suppressing premixed methane-air explosion by ultrafine particles, (2008)
  • [16] ZHURAVLEV LT., The surface chemistry of amorphous silica.Zhuravlev model[J], Colloids and Surfaces A:Physicochemical and Engineering Aspects, 173, 1, pp. 1-38, (2000)
  • [17] DEL rosal I, GERBER IC, POTEAU R, Et al., Grafting of lanthanide complexes on silica surfaces:A theoretical investigation[J], The Journal of Physical Chemistry A, 114, 21, pp. 6322-6330, (2010)
  • [18] DEL rosal I, GERBER IC, POTEAU R, Et al., Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 degrees c: A theoretical investigation[ J], New Journal of Chemistry, 39, 10, pp. 7703-7715, (2015)
  • [19] TAYLOR DE, RUNGE K, CORY MG, Et al., Binding of small molecules to a silica surface:Comparing experimental and theoretical results[ J], The Journal of Physical Chemistry C, 115, 50, pp. 24734-24742, (2011)
  • [20] IARLORI S, CERESOLI D, BERNASCONI M, Et al., Dehydroxylation and silanization of the surfaces of β-cristobalite silica:An ab initio simulation[J], The Journal of Physical Chemistry B, 105, 33, pp. 8007-8013, (2001)
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