TY - JOUR
T1 - Pyrolysis mechanism and thermal hazard essence investigation using thermal analysis coupled with quantum-chemical DFT simulation for 1-butyl-2,3-dimethylimidazolium nitrate
AU - Zhang, Han
AU - Jiang, Jun Cheng
AU - Ni, Lei
AU - Liu, Shang Hao
N1 - Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/10/1
Y1 - 2022/10/1
N2 - 1-Butyl-2,3-dimethylimidazolium nitrate ([Bmmim][NO3]) is a functionality ionic liquid extensively used in industrial field. Under thermal disturbance scenarios or special high temperature conditions, [Bmmim][NO3] may cause serious safety accidents due to thermal decomposition. To understand the thermal hazard characteristics and pyrolysis mechanism of [Bmmim][NO3] more comprehensively, then determine the intrinsic reasons leading to its thermal hazard. In this paper, the thermal hazard characteristics of [Bmmim][NO3] have been studied with differential scanning calorimetry, thermogravimetric analyzer and accelerating rate calorimeter. Thermal decomposition parameters, thermal safety parameters and decomposition reaction model of [Bmmim][NO3] were obtained based on experimental results. The microscopic mechanism of [Bmmim][NO3] pyrolysis was investigated using gas chromatography-mass spectrometer (GC–MS), thermogravimetry-flourier transform infrared spectroscopy (TG-FTIR), thermogravimetric-photoionization mass spectrometry (TG-MS), and quantum-chemical density functional theory (DFT) simulation. HCN, CO2, C2H6, HCHO, and CH3OH were the main harmful gases produced in the process of [Bmmim][NO3] decomposition. In addition, the main reaction steps that result in the thermal hazard characteristics of [Bmmim][NO3] were identified. This study may provide guidance for enhancing its security application and reducing or controlling its related hazardous accidents.
AB - 1-Butyl-2,3-dimethylimidazolium nitrate ([Bmmim][NO3]) is a functionality ionic liquid extensively used in industrial field. Under thermal disturbance scenarios or special high temperature conditions, [Bmmim][NO3] may cause serious safety accidents due to thermal decomposition. To understand the thermal hazard characteristics and pyrolysis mechanism of [Bmmim][NO3] more comprehensively, then determine the intrinsic reasons leading to its thermal hazard. In this paper, the thermal hazard characteristics of [Bmmim][NO3] have been studied with differential scanning calorimetry, thermogravimetric analyzer and accelerating rate calorimeter. Thermal decomposition parameters, thermal safety parameters and decomposition reaction model of [Bmmim][NO3] were obtained based on experimental results. The microscopic mechanism of [Bmmim][NO3] pyrolysis was investigated using gas chromatography-mass spectrometer (GC–MS), thermogravimetry-flourier transform infrared spectroscopy (TG-FTIR), thermogravimetric-photoionization mass spectrometry (TG-MS), and quantum-chemical density functional theory (DFT) simulation. HCN, CO2, C2H6, HCHO, and CH3OH were the main harmful gases produced in the process of [Bmmim][NO3] decomposition. In addition, the main reaction steps that result in the thermal hazard characteristics of [Bmmim][NO3] were identified. This study may provide guidance for enhancing its security application and reducing or controlling its related hazardous accidents.
KW - Accelerating rate calorimeter
KW - Decomposition reaction model
KW - Density functional theory
KW - Microscopic mechanism
KW - Thermal safety
UR - http://www.scopus.com/inward/record.url?scp=85134675963&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2022.119850
DO - 10.1016/j.molliq.2022.119850
M3 - 文献综述
AN - SCOPUS:85134675963
SN - 0167-7322
VL - 363
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 119850
ER -