气固两相介质协同抑制瓦斯爆炸实验及分子动力学研究

谯永刚; 华杰; 袁丹萍; 张泽宇; 左文哲

doi:10.11883/bzycj-2023-0322

气固两相介质协同抑制瓦斯爆炸实验及分子动力学研究

doi: 10.11883/bzycj-2023-0322

谯永刚^{1, 2,},
华杰^1, ,,
袁丹萍¹,
张泽宇³,
左文哲¹

1.
太原理工大学安全与应急管理工程学院，山西太原 030024
2.
中国矿业大学安全工程学院，江苏徐州 221116
3.
山西省地质矿产研究院有限公司，山西太原 030001

基金项目: 国家自然科学基金联合基金(U1810206)；山西省青年科学研究项目(202103021223116)；

详细信息

作者简介:
谯永刚（1984－　），男，副研究员，博士研究生，qiaoyonggang@tyut.edu.cn

通讯作者:
华　杰（1998－　），男，硕士研究生，hahahuajie@163.com

中图分类号: O389
计量
- 文章访问数: 343
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- 被引次数: 2
出版历程
- 收稿日期: 2023-09-06
- 修回日期: 2023-12-10
- 网络出版日期: 2024-01-25
- 刊出日期: 2024-05-08

Experimental and molecular dynamics studies on the synergistic suppression of gas explosions in gas-solid media

QIAO Yonggang^{1, 2
,},
HUA Jie^{1
, ,},
YUAN Danping¹,
ZHANG Zeyu³,
ZUO Wenzhe¹

1.
College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
2.
School of Safety Engineering, China University of Mining and Technology, Xuzhou 221116, Jiangsu, China
3.
Shanxi Institute of Geology and Mineral Resources Company Limited, Taiyuan 030001, Shanxi, China

摘要

摘要: 针对传统单相抑爆介质效果不佳的问题，提出气固两相介质通过不同抑爆原理的协同作用，实现高效快速抑制瓦斯爆炸。研究使用NaHCO₃粉体与CO₂气体协同抑制瓦斯爆炸的方法，选用标准20 L球形爆炸测试装置，并通过密度泛函理论对甲烷爆炸微观反应机理中各反应物、过渡态、产物进行构型优化，在此基础上进行后续计算。结果表明：体积分数为16%的CO₂和质量浓度为0.35 g/L的NaHCO₃单相介质对瓦斯爆炸具有优良的抑制效果，但0.1 g/L粉体存在时会使最大升压速率提升17.9%；气固两相介质抑爆相较单相CO₂、单相NaHCO₃粉体使最大爆炸压力降低，采用体积分数为8%的CO₂协同0.125 g/L粉体时，瓦斯爆炸最大爆炸压力降低72.42%，最大升压速率降至2.345 MPa/s，抑制效果达到最优；但当体积分数为4%的CO₂协同0.05 g/L粉体时会使最大爆炸升压速率上升93.68%，反应呈现出一定的加剧现象；量子化学计算表明，在气固两相介质协同抑制瓦斯爆炸的过程中，NaHCO₃粉体裂解会吸收反应体系中的热量，其分解产物会与混合体系中的OH·、H·优先反应，阻碍O·的产生，将链式过程抑制在CH₂O阶段，进而抑制链式反应的传递过程；NaHCO₃粉体分解产生的CO₂与混合体系中的CO₂稀释了混合体系中甲烷的体积分数，减少甲烷与氧气分子之间碰撞发生的概率，对反应进程起到有效抑制作用。
- 抑制瓦斯爆炸 /
- 气固两相介质协同 /
- 反应机理 /
- 混合体系 /
- 吸热 /
- 分子动力学
Abstract: Aiming at the problem that the traditional single-phase explosion suppression medium is not effective, it is proposed that the gas-solid two-phase medium cooperates with different explosion suppression principles to achieve efficient and rapid suppression of gas explosion. The method of using NaHCO₃ powder and CO₂ gas to synergistically suppress gas explosion was studied. The standard 20 L spherical explosion test device was selected, and the configuration optimization of reactants, transition states and products in the microscopic reaction mechanism of methane explosion was carried out by DFT (density funchtion theory). On this basis, the subsequent calculation was carried out. The results show that the single-phase medium with a volume fraction of 16% CO₂ and 0.35 g/L NaHCO₃ has an excellent effect on suppressing gas explosion, but the presence of 0.1 g/L powder will increase the maximum boosting rate by 17.9%. Compared with single-phase CO₂ and single-phase NaHCO₃ powder, the gas-solid two-phase medium explosion suppression phase reduces the maximum explosion pressure. When 8% volume fraction CO₂ is used in conjunction with 0.125 g/L powder, the maximum explosion pressure of gas explosion is reduced by 72.42%, and the maximum pressure rise rate is reduced to 2.345 MPa/s. The suppression effect is optimal; however, when 4% volume fraction CO₂ cooperates with 0.05 g/L powder, the maximum explosion pressure rise rate increases by 93.68%, and the reaction shows a certain intensification phenomenon. The quantum chemical calculation shows that in the process of gas-solid two-phase medium synergistic inhibition of gas explosion, the decomposition of NaHCO₃ powder will absorb the heat in the reaction system, and its decomposition products will preferentially react with OH· and H· in the mixed system, hindering the generation of O·, inhibiting the chain process in the CH₂O stage, and then inhibiting the transfer process of chain reaction. The CO₂ produced by the decomposition of NaHCO₃ powder and the CO₂ in the mixed system dilute the volume fraction of methane in the mixed system, reduce the probability of collision between methane and oxygen molecules, and effectively inhibit the reaction process.
- gas explosion suppression /
- synergistic gas-solid two-phase media /
- reaction mechanism /
- mixed systems /
- heat absorption /
- molecular dynamics

HTML全文

图 1 20 L球形爆炸实验系统

Figure 1. 20 L spherical explosion system

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图 2 NaHCO₃粒径分布与表面微观表征

Figure 2. NaHCO₃ particle size distribution and surface microscopic characterization

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图 3 NaHCO₃粉体TG-DSC曲线

Figure 3. TG-DSC curves of NaHCO₃ powder

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图 4 CO₂体积分数对火焰形态影响

Figure 4. Effect of CO₂ volume fraction on flame shape

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图 5 CO₂作用下瓦斯爆炸特性

Figure 5. Gas explosion characteristic under the action of CO₂

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图 6 NaHCO₃粉体作用下火焰的传播形态

Figure 6. Flame propagation morphology under the action of NaHCO₃ powder

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图 7 NaHCO₃粉体作用下瓦斯爆炸特性参数的变化

Figure 7. Change of gas explosion characteristic parameters under the action of NaHCO₃ powder

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图 8 气固两相介质作用下瓦斯爆炸参数的变化

Figure 8. Variation of gas explosion parameters in gas-solid two-phase medium

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图 9 气固协同抑制下甲烷爆炸火焰的形态变化

Figure 9. Change of the methane explosion flame morphology under gas-solid synergistic inhibition

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表 1 甲烷爆炸微观反应简化机理^[28]

Table 1. Simplified microscopic reaction mechanism of methane explosion^[28]

反应	方程式
R1	CH₃·+O₂→O·+CH₃O
R2	CH₃·+O₂→OH·+CH₂O
R3	H·+O₂→O·+OH·
R4	HO₂+CH₃·→OH·+CH₃O
R5	CH₃·+CH₂O→HCO·+CH₄
R6	H·+CH₄→CH₃·+H₂
R7	OH·+CH₄→CH₃·+H₂O
R8	H·+CH₂O (+M)→CH₃O(+M)

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表 2 气固两相介质协同作用下甲烷爆炸微观反应机理热力学数据及自由能垒

Table 2. Thermodynamic data and free energy barriers for the microscopic reaction mechanism of methane explosion under the synergistic action of gas-solid medium

反应	状态	H/E₀	G/E₀	E/E₀	ΔG_a/ (kJ·mol⁻¹）	ΔG_b/ (kJ·mol⁻¹）	ΔH/ (kJ·mol⁻¹）	ΔG/ (kJ·mol⁻¹）
R1	CH₃·+O₂	−190.17	−190.20	−190.17	−	−	−	−
	CH₃·+O·+O·	−190.16	−190.19	−190.16	13.03	42.94	−32.58	−29.91
	O·+CH₃O	−190.18	−190.21	−190.18	−	−	−	−
R2	CH₃·+O₂	−190.17	−190.20	−190.17	−	−	−	−
	CH₃·+2O·+H·	−190.13	−190.16	−190.13	109.30	117.92	−75.45	−8.62
	OH·+CH₂O	−190.20	−190.20	−190.27	−	−	−	−
R3	H·+O₂	−150.90	−150.92	−150.90	−	−	−	−
	H·+O·+O·	−150.78	−150.80	−150.78	311.22	101.04	246.52	210.18
	O·+OH·	−150.80	−150.84	−150.82	−	−	−	−
R4	HO₂+CH₃·	−190.70	−190.74	−190.70	−	−	−	−
	CH₃·+O·+OH·	−190.70	−190.73	−190.70	19.51	230.38	−258.24	−210.87
	OH·+CH₃O	−190.80	−190.82	−190.80	−	−	−	−
R5	CH₃·+CH₂O	−154.27	−154.32	−154.27	−	−	−	−
	CH₃·+H·+HCO·	−154.23	−154.23	−154.28	235.68	277.37	−55.19	−41.69
	HCO·+CH₄	−154.29	−154.33	−154.30	−	−	−	−
R6	H·+CH₄	−40.97	−41.00	−40.97	−	−	−	−
	CH₃·+H·+H·	−40.97	−40.97	−40.95	67.71	70.98	1.67	−3.26
	CH₃·+H₂	−40.97	−41.00	−40.97	−	−	−	−
R7	OH·+CH₄	−116.21	−116.24	−116.20	−	−	−	−
	CH3·+H·+OH·	−116.19	−116.23	−116.19	22.90	79.51	−39.95	−56.61
	CH3·+H₂O	−116.23	−116.26	−116.22	−	−	−	−
R8	H·+CH₂O	−115.05	−115.07	−115.08	−	−	−	−
	CH₂O·+H·	−115.05	−115.06	−115.08	19.20	101.71	−125.37	−82.51
	CH₃O	−115.10	−115.10	−115.14	−	−	−	−
R9	NaOH+OH·	−313.87	−313.90	−313.87	−	−	−	−
R9	NaO·+H₂O	−313.86	−313.89	−313.86	−	−	15.84	13.52
R10	NaOH+H·	−238.68	−238.71	−238.68	−	−	−	−
R10	Na·+H₂O	−238.51	−238.57	−238.51	−	−	442.60	367.43
注：E₀=2625.5 kJ/mol

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