Molecular dynamics simulations of the local structure and physicochemical properties of CaCl2 molten salt

Author:

Li Hui1,Wei Xuexue1,Liang Jinglong1,Cao Weigang1,Cai Zongying1,Yang Yu2

Affiliation:

1. Key Laboratory of Ministry of Education for Modern Metallurgy Technology and College of Metallurgy and Energy , North China University of Science and Technology , Tangshan 063009 , Hebei , China

2. Comprehensive Testing and Analyzing Center , North China University of Science and Technology , Tangshan 063009 , Hebei , China

Abstract

Abstract CaCl2 molten salt, as a common electrolyte in the process of molten salt electrolysis, has a high decomposition potential and a strong ability to bind O2−. So the study of the structure and properties of CaCl2 is significant for the molten salt electrolysis. In this paper, molecular dynamics simulations (MD) method was used to investigate the variation rule of the local structure and physicochemical properties of CaCl2 molten salt with temperature. The results show that the temperature has less effect on the heterozygous ion pairs and more effect on the homozygous ion pair. With the increase of temperature, the interaction between ion pairs is weakened, the coordination number decreases, the local structure changes a little, and the structural configuration tends to be an irregular octahedral structure with vacancies. The calculated self-diffusion coefficients, viscosities, and ionic conductivities are consistent well with the reality, but there is a significant error in densities due to the strong polarization effect of Ca2+ compared to the reality. The local structure directly determines the thermodynamic properties of the molten salts. This study promotes the basic theoretical research on alkaline earth metal-containing molten salts and is an important reference for the study of molten salt electrolysis process.

Funder

National Natural Science Foundation of China

Publisher

Walter de Gruyter GmbH

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