Summary:
In the present study, MD simulations are conducted to study room temperature ionic
liquid (RTILs) systems in selected mixtures, and their results are presented and
analyzed. The study focuses on RTILs and their mixtures with water(H2O),
methanol(MeOH) and ethanol(EtOH). Generally, RTILs have appeared as an
interesting category of molecular solvent systems with a wide range of potential
applications in chemical synthesis, catalysis, material science, and various chemical
engineering technologies. The enormous number of cations and anions that have
been synthesized up to date can be combined to produce numerous ionic liquids with
targeted properties.
In principle, the properties of RTILs can be tuned by modification of the constituent
components or by varying the concentration of other probe species in the solution.
However, in order to achieve the desired properties of these systems we have to
explore thoroughly the structure as well as the single and collective dynamics of small
molecules such as water and alcohols in RTILs, using specific experimental as well as
computational techniques. Although ionic liquids could be extensively used in the
chemical industry, their production is extremely costly, rendering them too expensive for
experimental studies. In order to surpass the aforementioned problem, in the last
decade ionic liquids are studied also via theoretical-computational simulation
techniques, and the results obtained are usually applied to explain thoroughly
thermodynamic and spectroscopic experiments employed to investigate the ionic
liquids at different conditions. In the present study, the Molecular Dynamics (MD)
simulation technique was employed to explore the properties of the binary solutions of
water (H2O), methanol (MeOH), and ethanol (EtOH) diluted in the ionic liquid, Emim
Tf2N (1-ethyl-3-methylimidazolium bis trifluoromethylsulfonyl imide), as well as the pure
solvent at room temperature. The simulations were conducted by using the appropriate
force field according to the international literature .
