Molecular dynamics simulation of structure and physical properties of NaNO3-KNO3-NaNO2 ternary phase-change molten salts

doi:10.12028/j.issn.2095-4239.2017.0060

Abstract

Abstract: Phase-change salt is an important heat transfer and storage material for concentrated solar power plants. This calls for a quantitative understanding of the relationship between the structure and properties of molten salts. We performed molecular dynamics simulations on NaNO3-KNO3-NaNO2 ternary molten salts using Buckingham potential with an aim to understand such relationship. The simulations gave structural information such as radical distribution function, coordination number and angular distribution function, and physical properties including density, shear viscosity, thermal conductivity and heat capacity. The results showed that all the properties calculated agree well with the literature data, suggesting the reliability of pair potential and simulation method used in the work.

Key words: molecular dynamics simulation, structure, physical property

NI Haiou, SUN Ze, LU Guimin, YU Jianguo. Molecular dynamics simulation of structure and physical properties of NaNO3-KNO3-NaNO2 ternary phase-change molten salts[J]. Energy Storage Science and Technology, 2017, 6(4): 669-674.

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