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Although molten carbonates only represent, at most, a very minor phase in theEarth's mantle, they are thought to be implied in anomalous high-conductivityzones in its upper part (70-350 km). Besides the high electrical conductivityof these molten salts is also exploitable in fuel cells. Here we reportquantitative calculations of their properties, over a large range ofthermodynamic conditions and chemical compositions, that are a requisite todevelop technological devices and to provide a better understanding of a numberof geochemical processes. To model molten carbonates by atomistic simulations,we have developed an optimized classical force field based on experimental dataof the literature and on the liquid structure issued from ab initio moleculardynamics simulations performed by ourselves. In implementing this force fieldinto a molecular dynamics simulation code, we have evaluated the thermodynamics(equation of state and surface tension), the microscopic liquid structure andthe transport properties (diffusion coefficients, electrical conductivity andviscosity) of molten alkali carbonates (Li2CO3, Na2CO3, K2CO3 and some of theirbinary and ternary mixtures) from the melting point up to the thermodynamicconditions prevailing in the Earth's upper mantle (~ 1100-2100 K, 0-15 GPa).Our results are in very good agreement with the data available in theliterature. To our knowledge a reliable molecular model for molten alkalicarbonates covering such a large domain of thermodynamic conditions, chemicalcompositions and physicochemical properties has never been published yet.

Atomistic simulations of molten carbonates: thermodynamic and transport properties of the Li2CO3-Na2CO3-K2CO3 system