Effects of temperature on the thermal conductivity of amorphous CaO–SiO2–Al2O3 slags: a computational insight

Literature Information

Publication Date 2020-03-26
DOI 10.1039/D0CP00382D
Impact Factor 3.676
Authors

Shuheng Huang


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Abstract

Amorphous CaO–SiO2–Al2O3 (CSA) slags are widely used in the glass, ceramic, cement and metallurgy industries. Temperature, as an external condition, plays an important role in the thermal conductivity of silicates. Herein, the effects of temperature on the thermal conductivity of CSA slags were systematically investigated by using equilibrium molecular dynamics (EMD) simulations. Moreover, the effects of the composition and the structural unit on the thermal conductivity of CSA slags were examined. The results showed that the thermal conductivity of amorphous CSA slags significantly increases with an increase in temperature in the range of 1273 to 1973 K. Furthermore regression analysis based on a machine learning method showed that the temperature is the most crucial factor that affects the thermal conductivity of amorphous CSA slags, and high CaO/Al2O3 and CaO/SiO2 molar ratios can lead to high thermal conductivity.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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