2019/10/07 by Anouar Belhboub, El Hassane Lahrar, Belhboub, Anouar +5
Materials Science · Chemical Engineering · Engineering · #Supercapacitor Materials and Fabrication #Ionic liquids properties and applications #Advancements in Battery Materials
paper · pdf · doi:10.48550/arxiv.1910.02663
We report on the development of an original mesoscopic lattice model to\npredict structural, dynamical and capacitive properties of carbon-carbon\nsupercapacitors. The model uses input from molecular simulations, such as free\nenergy profiles to describe the ion adsorption, and experiments, such as energy\nbarriers for transitions between lattice sites. The model developed is\napproximately 10,000 times faster than common molecular simulations. We apply\nthis model to a set of carbon structures with well-defined pore sizes and\ninvestigate the solvation effect by doing simulations with neat ionic liquids\nas well as acetonitrile-based electrolytes. We show that our model is able to\npredict quantities of adsorbed ions and capacitances in a range compatible with\nexperimental values. We show that there is a strong dependency of the\ncalculated properties on the pore size and on the presence or absence of\nsolvent. In particular, for neat ionic liquids, larger capacitances are\nobtained for smaller pores, while the opposite trend is observed for organic\nelectrolytes.\n