Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt. (2nd November 2021)

• Record Type: Journal Article
• Authors: Wang, Zhe; Huang, Shuheng; Yu, Yue; Wen, Guanghua; Tang, Ping; Hou, Zibing
• Is Part Of: Chemical engineering science. Volume 243(2021)
• Publication Date: 2021-11-02
• Subjects: CaO-SiO2-Al2O3-Na2O-F system -- Volatilization of fluoride -- Role of fluorine -- Molecular dynamics -- Microstructure; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; Chemical engineering; Periodicals; Electronic journals; 660
• DOI: 10.1016/j.ces.2021.116773
• Languages: English
• ISSNs: 0009-2509

Abstract

Graphical abstract: Highlights: The behavior of fluorine in silicate melt was analyzed in detail. Through PLS analysis, the relationship between the microstructure and diffusion coefficient of fluorine was established. Proposed control scheme for the volatilization of fluoride in silicate melt. Abstract: Fluorine plays an important role in glass, ceramic, metallurgy, welding, etc. Few studies have investigated the role of fluorine in the molten aluminium-silicate slags. Herein, classical molecular dynamics (MD) simulation combined Raman spectroscopy technique was employed to investigate the influence of Al2 O3 /SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2 -Al2 O3 -Na2 O-F (CSANF) slags. Then, partial least squares (PLS) modeling was used to explore the latent relationship between the microstructure and diffusion coefficient of ions was further analyzed. The results show that in the molten CSANF slags, the F − mainly coordinates with Na + and Ca 2+, and the coordination of Ca 2+ with F − is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca 2+, reducing Na +, and reducing the polymerization of Si-O network. Collectively, this study provided a comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt.