The Role of Ca and Na Ions in the Effect of F Ion on Silicate Polymerization in Molten Silicate System

Yasushi SASAKI; Manabu IGUCHI; Mitsutaka HINO

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The Role of Ca and Na Ions in the Effect of F Ion on Silicate Polymerization in Molten Silicate System

机译：钙和钠离子在熔融硅酸盐体系中氟对硅酸盐聚合反应中的作用

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For CaO-CaF_2-SiO_2 and CaO-CaF_2-Na_2O-SiO_2 systems, the effect of Na and Ca cation ions on the polymerization of silicate slags containing F ions and their structures are investigated by using molecular dynamics simulation. The substitution of F for O in the CaO-SiO_2 melts enhances the polymerization of the melt due to the formation of loosely bonded Ca-2F complexes. The substitution of Na ions for Ca ions without changing the total number of F, O and Si ions in the CaO-CaF_2-Na_2O-SiO_2 melts has a negligible effect on the distribution of silicate complex anions. For the CaO-CaF_2-Na_2O-SiO_2 system, the existence of the loosely bonded Ca-2F and Na-F complex are confirmed from the running coordination number variation. The relative amounts of the loosely bonded Ca-2F and Na-F complex in the CaO-CaF_2-Na_2O-SiO_2 system are depended on Na/Ca ratio. It is found that the loosely bonded Ca-2F and Na-F complexes in the CaO-CaF_2-Na_2O-SiO_2 melts are not randomly distributed but are clustered.

机译：对于CaO-CaF_2-SiO_2和CaO-CaF_2-Na_2O-SiO_2体系，通过分子动力学模拟研究了Na和Ca阳离子对含F离子的硅渣熔渣及其结构的影响。 CaO-SiO_2熔体中F取代O会增强熔体的聚合，因为形成的Ca-2F配合物松散。在CaO-CaF_2-Na_2O-SiO_2熔体中用Na离子代替Ca离子而不改变F，O和Si离子的总数对硅酸盐络合物阴离子分布的影响可以忽略不计。对于CaO-CaF_2-Na_2O-SiO_2体系，从运行配位数的变化可以确认存在Ca-2F和Na-F配合物松散的情况。 CaO-CaF_2-Na_2O-SiO_2系统中Ca-2F和Na-F配合物松散结合的相对量取决于Na / Ca比。发现CaO-CaF_2-Na_2O-SiO_2熔体中的疏松结合的Ca-2F和Na-F络合物不是随机分布而是成簇。

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来源
《ISIJ international》 |2007年第5期|p.638-642|共5页
作者
Yasushi SASAKI; Manabu IGUCHI; Mitsutaka HINO;
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作者单位

Department of Metallurgy, Graduate School of Engineering, Tohoku University, Sendai 980-8579 Japan;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类黑色金属材料;钢铁冶炼（黑色金属冶炼）（总论）;
关键词
F ions; clustering; polymerization; molecular dynamics simulation; running coordination number;

机译：F离子团簇聚合分子动力学模拟运行配位数;

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The Role of Ca and Na Ions in the Effect of F Ion on Silicate Polymerization in Molten Silicate System

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