Theoretical study on molten alkali carbonate interfaces

Abstract

The properties and structure of relevant interfaces involving molten alkali carbonates are studied using molecular dynamics simulation. Lithium carbonate and the Li/Na/K carbonate eutectic mixture are considered. Gas phases composed of pure CO2 or a model flue gas mixture are analyzed. Similarly, the adsorption of these gas phases on graphene are studied, showing competitive CO2 and N2 adsorption that develops liquid-like layers and damped oscillation behavior for density. The interaction of the studied carbonates with graphene is also characterized by development of adsorption layers through strong graphene–carbonate interactions and the development of hexagonal lattice arrangements, especially for lithium carbonate. The development of molten salts–vacuum interfaces is also considered, analyzing the ionic rearrangement in the interfacial region. The behavior of the selected gas phases on top of molten alkyl carbonate is also studied, showing the preferential adsorption of CO2 molecules when flue gases are considered.