Molecular dynamic investigation on the thermophysical properties of binary molten carbonate mixtures

FH Song and LY Liu and YC Wang and J Fan and XR Zhao, JOURNAL OF MOLECULAR LIQUIDS, 363, 119922 (2022).

DOI: 10.1016/j.molliq.2022.119922

Because of massive advantages such as large latent heat, wide temperature range, large density and small corrosion, carbonate has been considered as a great potential material in the heat storage system of solar energy. This work, the thermophysical properties of binary molten carbonate Na2CO3-K2CO3 mixtures such as density, thermal conductivity, viscosity have been investigated via molecular dynamic simula-tions, and the influences of temperature and components have been explored from a microscopic per-spective. The results show that the molecular dynamics model of the statistical thermal conductivity and viscosity can be used to study the molten carbonate at high temperature with satisfactory precision. Temperature has an obvious effect on the thermophysical properties of the alkali co-anion carbonate sys-tem. With the increase of temperature, the density, the thermal conductivity and shear viscosity all decreases. In addition, as the mole fraction of component Na+ increases in the co-anion carbonate system, the density and the thermal conductivity has an obvious increase. While the shear viscosity shows a slightly decrease with the increase of component K+. CO 2022 Elsevier B.V. All rights reserved.

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