Investigation of thermodynamics, and structural, dynamical, and electrical properties of polyoxometalate ionic liquid confined into carbon nanotubes during the melting process using molecular dynamics simulation

Understanding the properties of ionic liquids confined into nano-pores is required to use ionic liquids for many applications such as electrolytes for energy storage in capacitors and solar cells. Recently, polyoxometalate ionic liquids have attracted much attention for their potential applications in electrochemistry, catalysis, and nanotechnology. In this work, we have performed MD simulations on 1-ethyl-3-methylimidazolium Keggin ([emim](3)[PW(12)O(40)]) confined into armchair (20,20) CNTs to study the thermal properties and melting process. Changes in the simulated results of configurational energy of confined polyoxometallate IL indicated that the melting range of the confined polyoxometalate IL is about 650–750 K. Heat capacity at constant volume of the confined IL is about 2 (cal K(−1) mol(−1)) which shows sharp changes around the melting range. The average number of hydrogen bonds (〈HB〉) of the confined IL is about 2.8 which also presents sharp changes around the melting range. The ion conductivity and self-diffusion coefficient of [emim](3)[PW(12)O(40)] IL also present a sharp maximum of 25 (S m(−1)) and 6 × 10(−10) (m(2) s(−1)) at the melting point. Our results did not show a significant hysteresis in the melting process and therefore, the process is reversible. Our simulation also indicated that the confinement of the polyoxometallate IL into the CNT increases its thermal stability and melting point. Our simulations also indicated that the type of CNT configuration has a small effect on the melting point of the confined polyoxometallate IL.