Citation: Gao Bo, Hu Xiaoling, Zhao Yuzhen, Liu Jiao, Tian Tian. Theoretical Study on Vapor Pressure and Molar Enthalpy of Vaporization of 1-Alkyl-4-Amino-1, 2, 4-Triazolium Nitrate Energetic Ionic Liquids[J]. Chemistry, ;2019, 82(6): 527-533. shu

Theoretical Study on Vapor Pressure and Molar Enthalpy of Vaporization of 1-Alkyl-4-Amino-1, 2, 4-Triazolium Nitrate Energetic Ionic Liquids

Gao Bo ¹ ,
Hu Xiaoling ² ,
Zhao Yuzhen ¹ ,
Liu Jiao ¹ ,
Tian Tian ^3,,

1.
Xijing University, Xi'an 710123
2.
Northwestern Polytechnical University, Xi'an 710129
3.
Hebei University of Engineering, Handan 056038

Corresponding author: Tian Tian, tiantian19860102@126.com
Received Date: 6 December 2018
Accepted Date: 21 February 2019

Figures(6)

1-Alkyl-4-amino-1, 2, 4-triazolium nitrate energetic ionic liquids (EILs) were synthesized and characterized by ¹H NMR and FT-IR. Their interaction energies of ion pairs and standard molar volume were calculated by DFT/B3LYP/6-311+G(d, p). The saturated vapor pressure of different molar ratio (x_{A, EtOH}=0.984, 0.996, 0.999 and 1.000) of the [RATZ]NO₃-EtOH mixed solution were measured within the temperature range of 303 K~353 K. The relationship between the saturated vapor pressure of [RATZ]NO₃-EtOH, vapor pressure and molar enthalpy of vaporization of [RATZ]NO₃ and temperature (303 to 353) K, molecular structure, and the interaction energies of ion pairs were discussed. The results showed that the saturated vapor pressure of [RATZ]NO₃-EtOH mixed solution increases with the increase of temperature, the decrease of interionic energy and the increase of cation size, and its boiling point is higher than that of pure solvent (EtOH). The vapor pressure of vaporization of [RATZ]NO₃ are lower than 250 mPa at 303 K~353 K, indicating that the energetic ionic liquid is non-volatile. Finally, the reason of the molar enthalpy of vaporization of [RATZ]NO₃ decreases with the elongation of the alkyl chain length on cation is explained by the cation size and interaction energies of ion pairs through calculation.
- Energetic ionic liquids,
- Density functional theory(DFT),
- Saturated vapor pressure,
- Molar enthalpy of vaporization
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