A computational study of the ternary mixtures of NaPF6–EC and choline glycine ionic liquid

Abstract

This study investigates the structural and dynamic properties of ternary mixtures composed of NaPF₆, ethylene carbonate (EC), and the ionic liquid choline glycine (ChGly), with a focus on their potential as electrolytes for supercapacitors. The combination of NaPF₆–EC, known for its high ionic conductivity, with the biodegradable and environmentally friendly ChGly offers a promising approach to enhancing electrolyte performance. Through molecular simulations, we analyze how the inclusion of small concentrations of ChGly affects key properties such as density, cohesive energy, and ion mobility. Our findings demonstrate that the NaPF₆–EC–ChGly mixture exhibits a complex network of electrostatic interactions and hydrogen bonding, with the glycine anion significantly influencing the liquid structure. In mixtures with small additions of ChGly, we observed an optimal balance of diffusion and ionic mobility. These results highlight the potential of ChGly as a green additive to conventional electrolytes, paving the way for more sustainable and high-performance energy storage devices.