Synthesis and characterization of ionic liquids [C₁₂mim]Cl, [C₁₄mim]Cl and [C₁₆mim]Cl: experimental and molecular dynamics simulations

ABSTRACT

Chloro 1–12 alkyl-3-methylimidazole ([C₁₂mim]Cl), chloro 1–14 alkyl-3-methylimidazole ([C₁₄mim]Cl), chloro 1–16 Alkyl-3-methylimidazole ([C₁₆mim]Cl) were synthesised by one-step synthesis method. The molecular structures of the products were determined. In addition, the densities of the three ILs are measured through experiments, and compared with the density obtained by molecular dynamics simulation, the error is less than ± 0.5%. The results indicated that simulation can be used as a means to obtain the experimental data. We calculated the conductivity of the three ILs at different temperatures through molecular dynamics simulation. The research results show that as the temperature increases, the molecules become more active, which causes an increased conductivity. At the same temperature, as the alkyl chain on the cation increases, the conductivity decreases, resulting in a more stable structure. This study can assist in detecting the electrical conductivity of the powder, improving accuracy, and predicting the properties of the powder sample, reducing the cost of testing. This has a great significance in the application of simulation technology and the exploration of IL properties.

KEYWORDS:

• Ionic liquid
• temperature
• molecular dynamics simulation
• density
• conductivity

Acknowledgments

Project of Shandong Province Higher Educational Young Innovative Talent Introduction and Cultivation Team, which are gratefully acknowledged.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Supplementary material

Supplemental data for this article can be accessed here.

Additional information

Funding

This work was supported by National Natural Science Foundation of China (Grant No. 51904174, 52074175), Open Fund of State Key Laboratory of Green and Safe Coal Development in Western China (Grant No.SKLCRKF20-05), Shandong Provincial Natural Science Foundation (Grant No. ZR2020ME103), Young Science and Technology Innovation Program of Shandong Province (Grant No. 2020KJD001), Key Research and Development Project of Shandong (Grant No. 2019GGX103035), Postdoctoral Science Foundation of China (Grant No. 2019M662403), SDUST Research Fund (No. 2018TDJH101) and the Key Laboratory of Coal Processing and Efficient Utilization, Ministry of Education Foundation (No. CPEUKF 1802) and Project of Shandong Province Higher Educational Young Innovative Talent Introduction and Cultivation Team are gratefully acknowledged.