CIESC Journal ›› 2023, Vol. 74 ›› Issue (8): 3242-3255.DOI: 10.11949/0438-1157.20230426

• Thermodynamics • Previous Articles     Next Articles

Analysis on thermal oxidation characteristics of VOCs based on molecular dynamics simulation

Linzheng WANG1(), Yubing LU2, Ruizhi ZHANG1(), Yonghao LUO1   

  1. 1.School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
    2.School of Agriculture and Biology, Shanghai Jiao Tong University, Shanghai 200240, China
  • Received:2023-04-28 Revised:2023-07-12 Online:2023-10-18 Published:2023-08-25
  • Contact: Ruizhi ZHANG


汪林正1(), 陆俞冰2, 张睿智1(), 罗永浩1   

  1. 1.上海交通大学热能工程研究所,上海 200240
    2.上海交通大学农业与生物学院,上海 200240
  • 通讯作者: 张睿智
  • 作者简介:汪林正(1997—),男,博士研究生,
  • 基金资助:


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



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

CLC Number: