Molecular dynamics simulations of a lithium/sodium carbonate mixture

A Ottochian and C Ricca and F Labat and C Adamo, JOURNAL OF MOLECULAR MODELING, 22, UNSP 61 (2016).

DOI: 10.1007/s00894-016-2921-4

The diffusion and ionic conductivity of LixNa1-xCO3 salt mixtures were studied by means of Molecular Dynamics (MD) simulations, using the Janssen and Tissen model (Janssen and Tissen, Mol Simul 5: 83-98; 1990). These salts have received particular attention due to their central role in fuel cells technology, and reliable numerical methods that could perform as important interpretative tool of experimental data are thus required but still lacking. The chosen computational model nicely reproduces the main structural behaviour of the pure Li2CO3, Na2CO3 and K2CO3 carbonates, but also of their Li/K and Li/Na mixtures. However, it fails to accurately describe dynamic properties such as activation energies of diffusion and conduction processes, outlining the need to develop more accurate models for the simulation of molten salt carbonates.

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