基于分子动力学模拟的VOCs热氧化特性分析

doi:10.11949/0438-1157.20230426

摘要/Abstract

摘要：

采用反应分子动力学模拟的方法，选择苯、甲苯和苯乙烯作为代表性VOCs组分，分析其在不同温度下发生热解和氧化的反应特性，获得其总包动力学参数，并应用于VOCs在蓄热氧化装置(RTO)中的CFD模拟。芳烃类VOCs的初始热解步骤主要发生脱氢、脱侧链和开环反应，生成对应支链结构的小分子烃类和苯，而氧化过程则直接生成CO、H₂O以及少量的烃类。不同VOCs的热解与氧化反应速率存在显著差异，动力学分析表明，使用一级反应假设适用于描述VOCs热解及氧化初始阶段的反应过程。CFD模拟表明，提高入口温度可以显著提升VOCs的转化效率，而在同等VOCs处理量的前提下，提高VOCs浓度、降低进口总流量，对VOCs转化效率的改善程度与提高入口温度相当，这表明VOCs浓缩技术耦合RTO更为高效节能。

关键词: 挥发性有机物, 蓄热氧化装置, 分子模拟, 反应动力学, 计算流体力学

Abstract:

Benzene, toluene and styrene were selected as model compounds of representative volatile organic compounds (VOCs), and molecular dynamics (MD) simulation was adopted to attain their conversion characteristics during pyrolysis and oxidation processes under different temperatures. The global kinetic parameters of pyrolysis and oxidation reactions of VOCs model compounds were derived based on first-order reaction assumption, and the kinetic parameters were further used in computational fluid dynamics (CFD) simulation of regenerative thermal oxidation (RTO) system for abatement of VOCs. MD simulation revealed that at the initial stage of the pyrolysis process of aromatic VOCs, mainly dehydrogenation, side-chain cleavage and ring-opening would occur, forming small hydrocarbon species and benzene, while for the oxidation of VOCs, CO and H₂O would be directly released accompanied by some light hydrocarbons. There are significant differences in the pyrolysis and oxidation reaction rates of different VOCs. Kinetic analysis shows that the first-order reaction assumption is suitable for describing the reaction process in the initial stage of VOCs pyrolysis and oxidation. Furthermore, CFD simulations suggested that temperature was crucial to improve the conversion efficiency of RTO, but simply elevating the temperature would require extra energy input. It was found that when dealing with the same amount of VOCs, it would be advantageous to use high-concentrated VOCs with lower flow rate, which could also improve the efficiency of the abatement of VOCs while saving energy.

Key words: volatile organic compounds, regenerative thermal oxidation, molecular simulation, reaction kinetics, computational fluid dynamics

中图分类号:

TQ 517.5

汪林正, 陆俞冰, 张睿智, 罗永浩. 基于分子动力学模拟的VOCs热氧化特性分析[J]. 化工学报, 2023, 74(8): 3242-3255.

Linzheng WANG, Yubing LU, Ruizhi ZHANG, Yonghao LUO. Analysis on thermal oxidation characteristics of VOCs based on molecular dynamics simulation[J]. CIESC Journal, 2023, 74(8): 3242-3255.

图/表 11

图1 芳烃类VOCs热解和氧化的反应框架

Fig.1 Reaction framework for pyrolysis and oxidation of aromatic VOCs

图2 ReaxFF模拟所建立的分子体系示意图(a) 甲苯热解;(b) 甲苯氧化

Fig.2 Schematic of the molecular system for ReaxFF simulation(a) pyrolysis of toluene; (b) oxidation of toluene

图3 三塔式RTO反应器的实物图(a)和结构示意图(b)

Fig.3 Picture (a) and sketch (b) of the 3-canister RTO

图4 VOCs模型化合物热解过程反应物分子数变化趋势(a) 苯;(b) 甲苯;(c) 苯乙烯

Fig.4 Numbers of the reactant molecules during pyrolysis of VOCs(a) benzene; (b) toluene; (c) styrene

图5 VOCs模型化合物氧化过程反应物分子数变化趋势(a) 苯;(b) 甲苯;(c) 苯乙烯

Fig.5 Numbers of the reactant molecules during oxidation of VOCs(a) benzene; (b) toluene; (c) styrene

图6 VOCs模型化合物在2500 K下热解反应的主要产物(a) 苯;(b) 甲苯;(c) 苯乙烯

Fig.6 Main products from pyrolysis of VOCs model compounds under 2500 K(a) benzene; (b) toluene; (c) styrene

图 7 VOCs模型化合物在2500 K下氧化反应的主要产物(a) 苯;(b) 甲苯;(c) 苯乙烯

Fig. 7 Main products from oxidation of VOCs model compounds under 2500 K(a) benzene; (b) toluene; (c) styrene

表1 MD模拟VOCs转化反应

Table 1 MD simulation VOCs conversion reaction

No.	Reaction	A/s^-1	E_a/(kJ/mol)	R²
1	$C 6 H 6 b e n z e n e → 12 C 6 H 5 · + 14 H 2 + 32 C 2 H 2$	5.170 $×$ 10¹⁸	482.014	0.964
2	$C 6 H 6 b e n z e n e + 3 O 2 → 4 C O + 2 H 2 O + C 2 H 2$	5.132 $×$ 10¹²	171.104	0.973
3	$C 6 H 5 C H 3 t o l u e n e → 34 C 6 H 5 · + 12 C H 4 + 18 H 2 + C 2 H 2$	1.589 $×$ 10¹⁷	390.233	0.988
4	$C 6 H 5 C H 3 t o l u e n e + 238 O 2 → 72 C O + 114 H 2 O + 74 C 2 H 2$	1.266 $×$ 10¹³	183.197	0.957
5	$C 6 H 5 C 2 H 3 s t y r e n e → 23 C 6 H 5 · + H 2 + 2 C 2 H 2$	3.752 $×$ 10¹⁵	299.918	0.989
6	$C 6 H 5 C 2 H 3 s t y r e n e + 3 O 2 → 4 C O + 2 H 2 O + 2 C 2 H 2$	2.061 $×$ 10¹²	134.870	0.961

表1 MD模拟VOCs转化反应

Table 1 MD simulation VOCs conversion reaction

No.	Reaction	A/s^-1	E_a/(kJ/mol)	R²
1	$C 6 H 6 b e n z e n e → 12 C 6 H 5 · + 14 H 2 + 32 C 2 H 2$	5.170 $×$ 10¹⁸	482.014	0.964
2	$C 6 H 6 b e n z e n e + 3 O 2 → 4 C O + 2 H 2 O + C 2 H 2$	5.132 $×$ 10¹²	171.104	0.973
3	$C 6 H 5 C H 3 t o l u e n e → 34 C 6 H 5 · + 12 C H 4 + 18 H 2 + C 2 H 2$	1.589 $×$ 10¹⁷	390.233	0.988
4	$C 6 H 5 C H 3 t o l u e n e + 238 O 2 → 72 C O + 114 H 2 O + 74 C 2 H 2$	1.266 $×$ 10¹³	183.197	0.957
5	$C 6 H 5 C 2 H 3 s t y r e n e → 23 C 6 H 5 · + H 2 + 2 C 2 H 2$	3.752 $×$ 10¹⁵	299.918	0.989
6	$C 6 H 5 C 2 H 3 s t y r e n e + 3 O 2 → 4 C O + 2 H 2 O + 2 C 2 H 2$	2.061 $×$ 10¹²	134.870	0.961

表2 甲苯热解及氧化的MD模拟及实验得出的动力学参数对比

Table 2 Comparison of kinetic parameters of the pyrolysis and oxidation of toluene from MD modeling and experiments

Reaction	ReaxFF				Experiment
Reaction	Condition	A/s^-1	E_a/(kcal/mol)	Ref.	Condition	A/s^-1	E_a/(kcal/mol)	Ref.
toluene pyrolysis	0.2 g/cm³, 2000—2600 K	2.8×10¹⁷	95.71	[25]	shock tube, 10 atm	1.0×10¹⁶	97.00	[46]
toluene pyrolysis	0.1 g/cm³, 2200—2600 K	1.589 $×$ 10¹⁷	93.27	this work	shock tube, 1.5 bar	2.7×10¹⁶	97.88	[47]
toluene oxidation	0.2 g/cm³, 2500—3000 K, equivalence ratio: 2	—	64.63	[35]	shock tube, 1.95—8.85 atm, 1339—1797 K, toluene: 0.5%—1.5%,O₂: 4.48%—13.45%	—	55.09	[48]
toluene oxidation	0.1 g/cm³, 2200—2600 K, O₂: 90%(volume ratio)	1.266 $×$ 10¹³	43.76	this work	shock tube, 1.5—5.0 atm, 1400—2000 K, equivalence ratio: 0.5~1.875	—	55.24	[49]

表2 甲苯热解及氧化的MD模拟及实验得出的动力学参数对比

Table 2 Comparison of kinetic parameters of the pyrolysis and oxidation of toluene from MD modeling and experiments

Reaction	ReaxFF				Experiment
Reaction	Condition	A/s^-1	E_a/(kcal/mol)	Ref.	Condition	A/s^-1	E_a/(kcal/mol)	Ref.
toluene pyrolysis	0.2 g/cm³, 2000—2600 K	2.8×10¹⁷	95.71	[25]	shock tube, 10 atm	1.0×10¹⁶	97.00	[46]
toluene pyrolysis	0.1 g/cm³, 2200—2600 K	1.589 $×$ 10¹⁷	93.27	this work	shock tube, 1.5 bar	2.7×10¹⁶	97.88	[47]
toluene oxidation	0.2 g/cm³, 2500—3000 K, equivalence ratio: 2	—	64.63	[35]	shock tube, 1.95—8.85 atm, 1339—1797 K, toluene: 0.5%—1.5%,O₂: 4.48%—13.45%	—	55.09	[48]
toluene oxidation	0.1 g/cm³, 2200—2600 K, O₂: 90%(volume ratio)	1.266 $×$ 10¹³	43.76	this work	shock tube, 1.5—5.0 atm, 1400—2000 K, equivalence ratio: 0.5~1.875	—	55.24	[49]

图8 不同入口温度下总VOCs质量分数与PAHs产物（以萘计）质量分数分布

Fig.8 Mass fraction distribution of total VOCs and PAHs (counting naphthalene) at different inlet temperatures

图9 不同入口浓度下总VOCs质量分数与PAHs产物（以萘计）质量分数分布

Fig.9 Mass fraction distribution of total VOCs and PAHs (counting naphthalene) at different inlet concentrations

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