Estimating the thermal conductivity of CaO-Al2O3 -SiO2 slags by equilibrium molecular dynamics simulations

Z Wang and GH Wen and Q Liu and SH Huang and P Tang and L Yu, JOURNAL OF NON-CRYSTALLINE SOLIDS, 531, 119851 (2020).

DOI: 10.1016/j.jnoncrysol.2019.119851

The thermal conductivity of the molten CaO-Al2O3-SiO2 (CAS) system was calculated by using equilibrium molecular dynamics (EMD) simulation. Most of the thermal conductivities determined by the EMD simulation are in good agreement with the values by the experimental method, of which the Pearson coefficient and mean standard deviations are 0.57 and 0.228, respectively. After removing the controversial samples, the Pearson coefficient and mean standard deviations were improved to 0.85 and 0.08, respectively. Further structure analysis showed that the thermal conductivity of the CAS melt depends on not only the percentage of the bridge oxides but also the function of Ca2+, which prompted the increase of the thermal conductivity of CAS slags. The combination of the Al2O3 and SiO2 structures may increase the thermal conductivity of CAS melt. In summary, EMD simulation can be widely applied to estimate the thermal conductivity of the silicate melt as well as the mechanism research.

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