Studies on the thermal stability and decomposition kinetics of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide via density functional theory and experimental methods

Liu, Shang-Hao; Xia, Rui; Wu, Ke-Fan

doi:10.1016/j.molliq.2022.119422

Cited by 11 publications

(2 citation statements)

References 36 publications

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“…Prominent works by Zaitsau et al [4] and Liu et al [5] delved into its decomposition kinetics, elucidating parameters such as E a and A. Notably, a comprehensive study by Yu et al [6] combined density functional theory with experimental methods, presenting findings on E a , A, and f (α); although potential f(α) mechanisms were assessed, a conclusive evaluation remained elusive. Building on this foundation, our investigation primarily focuses on the f(α) reaction mechanism of [EMIM][Tf2N], aiming to fill the knowledge gaps left by previous studies.…”

Section: Thermogravimetric Analysismentioning

confidence: 99%

“…This study aims to explore the advanced thermal properties and hazard assessment of the widely used ionic liquid, [EMIM][Tf2N], employing both calorimetry and calculation techniques. Previous works [4][5][6][7][8][9] have made notable contributions to the understanding of this subject. The intricate relationship between reaction kinetics and thermodynamics has long been an area of scientific research.…”

Section: Introductionmentioning

confidence: 99%

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Thermal Safety of 1-Ethyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide for Construction-Related Safety Process

Hung,

Pan

2023

Processes

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The surge in demand for sustainable materials has instigated significant research into versatile substances applicable in fields ranging from everyday commodities to construction and energy. Among these, ionic liquids, notably 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][Tf2N]), have risen to prominence as green solvents. However, an urgent demand exists to comprehend their thermal safety characteristics, particularly for energy applications. Contrary to previous research, which predominantly employed linear fitting or empirical formulas, our study presents a novel non-linear fitting approach to investigate the thermal behavior of [EMIM][Tf2N]. It yields new insights into its activation energy value, marking a significant advance in attaining precise thermal safety data for sustainable construction applications. To ensure safety at elevated temperatures, [EMIM][Tf2N] was selected for comprehensive analysis. Our research evaluated the kinetic model using thermogravimetric analysis coupled with assessing fundamental reaction parameters and simulating thermodynamic equations by identifying hazardous temperatures. This study revealed that the reactivity hazard of [EMIM][Tf2N] escalated considerably when the temperature surpassed 280 °C, emphasizing the importance of process safety. Furthermore, when the temperature exceeded 287 °C, the time to reach the maximum reaction rate (TMR) diminished to less than a day—an aspect crucial to process safety. At temperatures beyond 300 °C, around 70% of the substance was consumed, further underlining the need for stringent safety measures in processing environments. We also considered the impact of different storage containers on thermal safety. The potential runaway temperatures for box-shaped and cylindrical storage containers were established at 270 °C and 280 °C, respectively, providing valuable data for designing safe storage environments. Our research significantly contributes to the prudent utilization and sustainable application of ionic liquids like [EMIM][Tf2N] by considering various safety scenarios and establishing safe temperature ranges.

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Section: Thermogravimetric Analysismentioning

confidence: 99%