Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt

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 influenc...
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Gespeichert in:

Autor*in:	Wang, Zhe [verfasserIn] Huang, Shuheng [verfasserIn] Yu, Yue [verfasserIn] Wen, Guanghua [verfasserIn] Tang, Ping [verfasserIn] Hou, Zibing [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure

Übergeordnetes Werk:	Enthalten in: Chemical engineering science - Amsterdam [u.a.] : Elsevier Science, 1951, 243
Übergeordnetes Werk:	volume:243

DOI / URN:	10.1016/j.ces.2021.116773

Katalog-ID:	ELV006176577

Internformat


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245	1	0	\|a Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt
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520			\|a 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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.
650		4	\|a CaO-SiO
650		4	\|a Volatilization of fluoride
650		4	\|a Role of fluorine
650		4	\|a Molecular dynamics
650		4	\|a Microstructure
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700	1		\|a Tang, Ping \|e verfasserin \|4 aut
700	1		\|a Hou, Zibing \|e verfasserin \|4 aut
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Indexfelder

author_variant	z w zw s h sh y y yy g w gw p t pt z h zh
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publishDate	2021
allfields	10.1016/j.ces.2021.116773 doi (DE-627)ELV006176577 (ELSEVIER)S0009-2509(21)00338-9 DE-627 ger DE-627 rda eng 660 DE-600 58.14 bkl Wang, Zhe verfasserin aut Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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. CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure Huang, Shuheng verfasserin aut Yu, Yue verfasserin aut Wen, Guanghua verfasserin aut Tang, Ping verfasserin aut Hou, Zibing verfasserin aut Enthalten in Chemical engineering science Amsterdam [u.a.] : Elsevier Science, 1951 243 Online-Ressource (DE-627)306717794 (DE-600)1501538-5 (DE-576)094503982 nnns volume:243 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 58.14 Chemische Reaktionstechnik AR 243
spelling	10.1016/j.ces.2021.116773 doi (DE-627)ELV006176577 (ELSEVIER)S0009-2509(21)00338-9 DE-627 ger DE-627 rda eng 660 DE-600 58.14 bkl Wang, Zhe verfasserin aut Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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. CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure Huang, Shuheng verfasserin aut Yu, Yue verfasserin aut Wen, Guanghua verfasserin aut Tang, Ping verfasserin aut Hou, Zibing verfasserin aut Enthalten in Chemical engineering science Amsterdam [u.a.] : Elsevier Science, 1951 243 Online-Ressource (DE-627)306717794 (DE-600)1501538-5 (DE-576)094503982 nnns volume:243 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 58.14 Chemische Reaktionstechnik AR 243
allfields_unstemmed	10.1016/j.ces.2021.116773 doi (DE-627)ELV006176577 (ELSEVIER)S0009-2509(21)00338-9 DE-627 ger DE-627 rda eng 660 DE-600 58.14 bkl Wang, Zhe verfasserin aut Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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. CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure Huang, Shuheng verfasserin aut Yu, Yue verfasserin aut Wen, Guanghua verfasserin aut Tang, Ping verfasserin aut Hou, Zibing verfasserin aut Enthalten in Chemical engineering science Amsterdam [u.a.] : Elsevier Science, 1951 243 Online-Ressource (DE-627)306717794 (DE-600)1501538-5 (DE-576)094503982 nnns volume:243 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 58.14 Chemische Reaktionstechnik AR 243
allfieldsGer	10.1016/j.ces.2021.116773 doi (DE-627)ELV006176577 (ELSEVIER)S0009-2509(21)00338-9 DE-627 ger DE-627 rda eng 660 DE-600 58.14 bkl Wang, Zhe verfasserin aut Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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. CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure Huang, Shuheng verfasserin aut Yu, Yue verfasserin aut Wen, Guanghua verfasserin aut Tang, Ping verfasserin aut Hou, Zibing verfasserin aut Enthalten in Chemical engineering science Amsterdam [u.a.] : Elsevier Science, 1951 243 Online-Ressource (DE-627)306717794 (DE-600)1501538-5 (DE-576)094503982 nnns volume:243 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 58.14 Chemische Reaktionstechnik AR 243
allfieldsSound	10.1016/j.ces.2021.116773 doi (DE-627)ELV006176577 (ELSEVIER)S0009-2509(21)00338-9 DE-627 ger DE-627 rda eng 660 DE-600 58.14 bkl Wang, Zhe verfasserin aut Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt 2021 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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. CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure Huang, Shuheng verfasserin aut Yu, Yue verfasserin aut Wen, Guanghua verfasserin aut Tang, Ping verfasserin aut Hou, Zibing verfasserin aut Enthalten in Chemical engineering science Amsterdam [u.a.] : Elsevier Science, 1951 243 Online-Ressource (DE-627)306717794 (DE-600)1501538-5 (DE-576)094503982 nnns volume:243 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2008 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 58.14 Chemische Reaktionstechnik AR 243
language	English
source	Enthalten in Chemical engineering science 243 volume:243
sourceStr	Enthalten in Chemical engineering science 243 volume:243
format_phy_str_mv	Article
bklname	Chemische Reaktionstechnik
institution	findex.gbv.de
topic_facet	CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure
dewey-raw	660
isfreeaccess_bool	false
container_title	Chemical engineering science
authorswithroles_txt_mv	Wang, Zhe @@aut@@ Huang, Shuheng @@aut@@ Yu, Yue @@aut@@ Wen, Guanghua @@aut@@ Tang, Ping @@aut@@ Hou, Zibing @@aut@@
publishDateDaySort_date	2021-01-01T00:00:00Z
hierarchy_top_id	306717794
dewey-sort	3660
id	ELV006176577
language_de	englisch
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author	Wang, Zhe
spellingShingle	Wang, Zhe ddc 660 bkl 58.14 misc CaO-SiO misc Volatilization of fluoride misc Role of fluorine misc Molecular dynamics misc Microstructure Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt
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topic_title	660 DE-600 58.14 bkl Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt CaO-SiO Volatilization of fluoride Role of fluorine Molecular dynamics Microstructure
topic	ddc 660 bkl 58.14 misc CaO-SiO misc Volatilization of fluoride misc Role of fluorine misc Molecular dynamics misc Microstructure
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title	Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt
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title_full	Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt
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title_sort	comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt
title_auth	Comprehensive understanding of the microstructure and volatilization mechanism of fluorine 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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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.
abstractGer	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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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.
abstract_unstemmed	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 Al2O3/SiO2 (A/S) ratio on short- and medium-range order structures of molten CaO-SiO2-Al2O3-Na2O-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 Ca2+, and the coordination of Ca2+ with F− is most stable. The volatilization of fluoride in the molten CSANF system can be prevented by increasing Ca2+, 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.
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title_short	Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt
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author2	Huang, Shuheng Yu, Yue Wen, Guanghua Tang, Ping Hou, Zibing
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Comprehensive understanding of the microstructure and volatilization mechanism of fluorine in silicate melt

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