Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2016

Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics

Résumé

We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li2CO3–K2CO3 (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900–1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, we present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture’s self-diffusion coefficients, viscosity, and ionic conductivity.
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Dates et versions

hal-01304270 , version 1 (27-08-2021)

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Dario Corradini, François-Xavier Coudert, Rodolphe Vuilleumier. Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics. Journal of Chemical Physics, 2016, 144 (10), pp.104507. ⟨10.1063/1.4943392⟩. ⟨hal-01304270⟩
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