TY - JOUR
T1 - Thermal hazard risk and decomposition mechanism identification of 1-Hexyl-2,3-dimethylimidazolium nitrate
T2 - Combined thermal analysis experiment and DFT emulation
AU - Zhang, Han
AU - Jiang, Jun Cheng
AU - Yan, Tian Yi
AU - Ni, Lei
AU - Liu, Shang Hao
N1 - Publisher Copyright:
© 2023 The Institution of Chemical Engineers
PY - 2023/4
Y1 - 2023/4
N2 - Ionic liquids are extensively used in pharmaceutical, chemical and aerospace fields, and sometimes used in high temperature environments. Investigating the pyrolysis hazard characteristics and mechanism of ionic liquids is significant. 1-Hexyl-2,3-dimethylimidazolium nitrate ([Hmmim][NO3]) as a new versatile ionic liquid has been systematically studied in this paper. The pyrolysis characteristics of [Hmmim][NO3] in different conditions are researched by using thermogravimetric analyzer, differential scanning calorimetry and accelerating rate calorimeter technologies. Main thermodynamic parameters, safety parameters, and reaction pattern of [Hmmim][NO3] pyrolysis process are acquired. The severity degree and possibility of [Hmmim][NO3] runaway reaction is evaluated, which may result in serious damage to the plant. The microscopic mechanism of [Hmmim][NO3] pyrolysis has been explored comprehensive utilization thermogravimetry-flourier transform infrared spectroscopy, thermogravimetric-photoionization mass spectrometry and quantum-chemical simulation. The primary noxious gas and reaction steps leading to the thermal hazards of [Hmmim][NO3] are confirmed. This research provides a theoretical basis for improving the intrinsic safety of [Hmmim][NO3] application and formulating corresponding safety preventive measures.
AB - Ionic liquids are extensively used in pharmaceutical, chemical and aerospace fields, and sometimes used in high temperature environments. Investigating the pyrolysis hazard characteristics and mechanism of ionic liquids is significant. 1-Hexyl-2,3-dimethylimidazolium nitrate ([Hmmim][NO3]) as a new versatile ionic liquid has been systematically studied in this paper. The pyrolysis characteristics of [Hmmim][NO3] in different conditions are researched by using thermogravimetric analyzer, differential scanning calorimetry and accelerating rate calorimeter technologies. Main thermodynamic parameters, safety parameters, and reaction pattern of [Hmmim][NO3] pyrolysis process are acquired. The severity degree and possibility of [Hmmim][NO3] runaway reaction is evaluated, which may result in serious damage to the plant. The microscopic mechanism of [Hmmim][NO3] pyrolysis has been explored comprehensive utilization thermogravimetry-flourier transform infrared spectroscopy, thermogravimetric-photoionization mass spectrometry and quantum-chemical simulation. The primary noxious gas and reaction steps leading to the thermal hazards of [Hmmim][NO3] are confirmed. This research provides a theoretical basis for improving the intrinsic safety of [Hmmim][NO3] application and formulating corresponding safety preventive measures.
KW - Intrinsic safety
KW - Ionic liquids
KW - Microscopic mechanism
KW - Pyrolysis hazard characteristics
KW - Quantum-chemical simulation
UR - http://www.scopus.com/inward/record.url?scp=85147882687&partnerID=8YFLogxK
U2 - 10.1016/j.psep.2023.01.065
DO - 10.1016/j.psep.2023.01.065
M3 - 文章
AN - SCOPUS:85147882687
SN - 0957-5820
VL - 172
SP - 38
EP - 47
JO - Process Safety and Environmental Protection
JF - Process Safety and Environmental Protection
ER -