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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.