Insights into Carbon Nanotubes and Fullerenes in Molten Alkali Carbonates

Abstract

The properties of single wall carbon nanotubes and carbon fullerenes in molten alkali carbonates were studied as a function of the considered nanomaterial and the ions into the molten salt using classical molecular dynamics simulations. The adsorption and confinement in carbon nanotubes is developed by efficient adsorption of carbonate ions in inner and outer walls of the nanotubes whereas alkali cations do not show remarkable interaction with the nanomaterial. Analogous solvation mechanisms are inferred for carbon fullerenes with large disruption of the liquid structuring of molten alkali carbonate at high fullerene concentrations. The solvation ability of the studied lithium-sodium-potassium carbonate eutectic mixture for both types of nanomaterials are suitable for considering this fluid in the development of composite materials for advanced technological applications.

Peer Review #2 of "Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface (v0.2)"

“…They have identified distinct mass and charge profiles in the molten liquid near the interface and the ions are found to diffuse more slowly in close vicinity of the interface. Gutiérrez et al have studied molten LiCO 3 and a eutectic mixture of LiNaKCO 3 at an interface with carbon solids, gases, and vacuum (Gutiérrez et al, 2018(Gutiérrez et al, , 2019. They find that the ions do arrange at the interface as defined by the Gibbs dividing surface.…”

Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface

“…Interfacial behavior of these molten alkali carbonate salts has been considered in a few studies (Roest et al, 2017;Gutiérrez et al, 2018;Gutiérrez et al, 2019). Roest and coworkers studied the behavior of Li, Na, and K carbonate salts at charged and neutral interfaces (Roest et al, 2017).…”

“…They have identified distinct mass and charge profiles in the molten liquid near the interface and the ions are found to diffuse more slowly in close vicinity of the interface. Gutiérrez et al (2018) and Gutiérrez et al (2019) have studied molten LiCO 3 and a eutectic mixture of LiNaKCO 3 at an interface with carbon solids, gases, and vacuum. They find that the ions do arrange at the interface as defined by the Gibbs dividing surface.…”