NaCl-MgCl2-CaCl2三元熔盐体系离子结构和输运性质的第一性原理分子动力学研究,Advanced Theory and Simulations

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NaCl-MgCl2-CaCl2三元熔盐体系离子结构和输运性质的第一性原理分子动力学研究
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-02-05 , DOI: 10.1002/adts.202200833
Pan Deng _{1,

2,

3} , Liang Li ₄ , Yaoqiang Jia _{1,

2,

3} , Wenlong Jiang _{1,

2,

3} , Dachun Liu _{1,

2,

3} , Xiumin Chen _{1,

2,

3} , Lingxin Kong _{1,

2,

3}

Affiliation

熔盐碳氯化法是从含钙、镁含量高的低品位钛渣中提钛的有效方法。但在工业实践中，熔盐的流动性会随着CaCl ₂含量的增加而逐渐降低。_{阐明CaCl 2}含量对熔盐微观结构和扩散性能的影响机理，对于熔盐体系的合理选择和钛渣的清洁利用具有重要意义。本研究根据阿基米德原理测量了不同CaCl ₂含量的熔盐体系的密度。然后，利用第一性原理分子动力学（FPMD）方法，分析了NaCl-MgCl的离子结构和输运性质通过确定偏径向分布函数（PRDF）、配位数（CN）、角分布函数（ADF）和扩散系数（DC），定性和定量地描述了不同CaCl 2 含量下的2 -CaCl ₂_三元熔盐_体系。_{结果表明，随着CaCl 2}的加入，Ca ²⁺离子与Cl ^{-离子络合形成更大的离子簇，降低了游离Cl}^-离子的比例，限制了Cl ^-离子的扩散。

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First-Principles Molecular Dynamics Study on Ionic Structure and Transport Properties of NaCl-MgCl2-CaCl2 Ternary Molten Salt System

The carbochlorination in molten salt is an effective method for titanium extraction form low-grade titanium slag with a high calcium and magnesium content. However, in industrial practice, the fluidity of molten salt will gradually decrease with the increase of CaCl₂ content. It is important to elucidate the influencing mechanism of CaCl₂ content on the microstructure and diffusion properties of molten salt for the rational selection of a molten salt system and clean utilization of titanium slag. In this study, the densities of molten salt systems with different CaCl₂ contents are measured according to the Archimedes principle. Then, using the first-principles molecular dynamics (FPMD) method, the ionic structure and transport properties of NaCl-MgCl₂-CaCl₂ ternary molten salt systems under different CaCl₂ contents are qualitatively and quantitatively described by determining the partial radial distribution functions (PRDF), coordination number (CN), angular distribution functions (ADF), and diffusion coefficient (DC). The results show that with the addition of CaCl₂, Ca²⁺ ion complexed with Cl⁻ ion to form larger ionic clusters, which reduced the proportion of free Cl⁻ ion and restricted the diffusion of Cl⁻ ion.

更新日期：2023-02-05

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