Effects of Li2O on Structure and Viscosity of CaO-Al2O3-Based Mold Fluxes
Since CaO-Al2O3-based mold fluxes are one of the most important mold flux systems in metallurgic processes, it is important to explore their structure characteristics and viscosity. Molecular dynamics simulation is performed to study the effect of w(CaO)/w(Al2O3) ratio on both the structural and vis...
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| description | Since CaO-Al2O3-based mold fluxes are one of the most important mold flux systems in metallurgic processes, it is important to explore their structure characteristics and viscosity. Molecular dynamics simulation is performed to study the effect of w(CaO)/w(Al2O3) ratio on both the structural and viscosity properties of CaO-Al2O3-based mold fluxes. A systematic analysis of the structure and thermodynamics on CaO-Al2O3-based mold fluxes is carried out, and it is well known that the viscosity of mold fluxes is related to the structure. The results show that the formation of stable structures of Si-O in the mold fluxes was beneficial to reduce the probability of structural interconnection, degree of polymerization, and viscosity of the molten slag. In the cationic structure, the contents of Ca-O-Al and Ca-O-Si are more stable, the interconnection of the Ca-O-Al and Ca-O-Si network weakens, and the viscosity decreases. The tetrahedra [AlO4] and [SiO4] have similar structures, but they exhibit different thermodynamic and physical properties. Viscosity test shows that CaO/Al2O3 = 0.88–2 continuously increased, when the cosolvent content Li2O = 1%–4%, CaO-Al2O3-based mold flux viscosity decreased, the degree of network structure polymerization decreased, and the complex structure depolymerized. Increasing the water content in the cosolvent is beneficial to reduce the viscosity of the crystallizer. |
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Molecular dynamics simulation is performed to study the effect of w(CaO)/w(Al2O3) ratio on both the structural and viscosity properties of CaO-Al2O3-based mold fluxes. A systematic analysis of the structure and thermodynamics on CaO-Al2O3-based mold fluxes is carried out, and it is well known that the viscosity of mold fluxes is related to the structure. The results show that the formation of stable structures of Si-O in the mold fluxes was beneficial to reduce the probability of structural interconnection, degree of polymerization, and viscosity of the molten slag. In the cationic structure, the contents of Ca-O-Al and Ca-O-Si are more stable, the interconnection of the Ca-O-Al and Ca-O-Si network weakens, and the viscosity decreases. The tetrahedra [AlO4] and [SiO4] have similar structures, but they exhibit different thermodynamic and physical properties. Viscosity test shows that CaO/Al2O3 = 0.88–2 continuously increased, when the cosolvent content Li2O = 1%–4%, CaO-Al2O3-based mold flux viscosity decreased, the degree of network structure polymerization decreased, and the complex structure depolymerized. Increasing the water content in the cosolvent is beneficial to reduce the viscosity of the crystallizer.</description><identifier>ISSN: 2090-9063</identifier><identifier>EISSN: 2090-9071</identifier><identifier>DOI: 10.1155/2021/6674453</identifier><language>eng</language><publisher>LONDON: Hindawi</publisher><subject>Aluminum oxide ; Calcium oxide ; Chemistry ; Chemistry, Multidisciplinary ; Continuous casting ; Degree of polymerization ; Depolymerization ; Dynamic structural analysis ; Energy ; Heat ; Lithium oxides ; Moisture content ; Mold fluxes ; Molecular dynamics ; Molecular structure ; Optimization ; Physical properties ; Physical Sciences ; Quantum physics ; Science & Technology ; Silicon ; Systems (metallurgical) ; Tetrahedra ; Viscosity</subject><ispartof>Journal of chemistry, 2021, Vol.2021, p.1-8, Article 6674453</ispartof><rights>Copyright © 2021 Lifeng Chen et al.</rights><rights>Copyright © 2021 Lifeng Chen et al. This is an open access article distributed under the Creative Commons Attribution License (the “License”), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. https://creativecommons.org/licenses/by/4.0</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>true</woscitedreferencessubscribed><woscitedreferencescount>0</woscitedreferencescount><woscitedreferencesoriginalsourcerecordid>wos000617595900001</woscitedreferencesoriginalsourcerecordid><cites>FETCH-LOGICAL-c360t-753e79935f6161d5daa0c4c3709777c8c437a03afc9645539231c71a5238d1b03</cites><orcidid>0000-0003-3035-0549 ; 0000-0003-0725-8250</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,781,785,865,878,2103,2115,4025,27928,27929,27930,39263</link.rule.ids></links><search><contributor>Benedetti, Michele</contributor><contributor>Michele Benedetti</contributor><creatorcontrib>Chen, Lifeng</creatorcontrib><creatorcontrib>Liu, Kun</creatorcontrib><creatorcontrib>Han, Peng</creatorcontrib><creatorcontrib>Yang, Bin</creatorcontrib><creatorcontrib>Feng, Lianghua</creatorcontrib><title>Effects of Li2O on Structure and Viscosity of CaO-Al2O3-Based Mold Fluxes</title><title>Journal of chemistry</title><addtitle>J CHEM-NY</addtitle><description>Since CaO-Al2O3-based mold fluxes are one of the most important mold flux systems in metallurgic processes, it is important to explore their structure characteristics and viscosity. Molecular dynamics simulation is performed to study the effect of w(CaO)/w(Al2O3) ratio on both the structural and viscosity properties of CaO-Al2O3-based mold fluxes. A systematic analysis of the structure and thermodynamics on CaO-Al2O3-based mold fluxes is carried out, and it is well known that the viscosity of mold fluxes is related to the structure. The results show that the formation of stable structures of Si-O in the mold fluxes was beneficial to reduce the probability of structural interconnection, degree of polymerization, and viscosity of the molten slag. In the cationic structure, the contents of Ca-O-Al and Ca-O-Si are more stable, the interconnection of the Ca-O-Al and Ca-O-Si network weakens, and the viscosity decreases. The tetrahedra [AlO4] and [SiO4] have similar structures, but they exhibit different thermodynamic and physical properties. Viscosity test shows that CaO/Al2O3 = 0.88–2 continuously increased, when the cosolvent content Li2O = 1%–4%, CaO-Al2O3-based mold flux viscosity decreased, the degree of network structure polymerization decreased, and the complex structure depolymerized. Increasing the water content in the cosolvent is beneficial to reduce the viscosity of the crystallizer.</description><subject>Aluminum oxide</subject><subject>Calcium oxide</subject><subject>Chemistry</subject><subject>Chemistry, Multidisciplinary</subject><subject>Continuous casting</subject><subject>Degree of polymerization</subject><subject>Depolymerization</subject><subject>Dynamic structural analysis</subject><subject>Energy</subject><subject>Heat</subject><subject>Lithium oxides</subject><subject>Moisture content</subject><subject>Mold fluxes</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Optimization</subject><subject>Physical properties</subject><subject>Physical Sciences</subject><subject>Quantum physics</subject><subject>Science & Technology</subject><subject>Silicon</subject><subject>Systems (metallurgical)</subject><subject>Tetrahedra</subject><subject>Viscosity</subject><issn>2090-9063</issn><issn>2090-9071</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>RHX</sourceid><sourceid>HGBXW</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>DOA</sourceid><recordid>eNqNkU1v1DAQhiMEElXpjR8QiSOEevztY4laWGmrPfBxtWZtB7wKcbEdlf57ErZabhW-2Bo9fmb0TtO8BvIeQIhLSihcSqk4F-xZc0aJIZ0hCp6f3pK9bC5KOZDlaM0EVWfN5noYgqulTUO7jXTXpqn9XPPs6pxDi5Nvv8XiUon1YUV63HVXI92x7gOW4NvbNPr2Zpx_h_KqeTHgWMLF433efL25_tJ_6ra7j5v-ats5JkntlGBBGcPEIEGCFx6ROO6YIkYp5bTjTCFhODgjuRDMUAZOAQrKtIc9YefN5uj1CQ_2LsefmB9swmj_FlL-bjHX6MZgKdUBgXm_OPlegAbOnActgjGIXi6uN0fXXU6_5lCqPaQ5T8v4lnKtiCBcwUK9O1Iup1JyGE5dgdg1e7tmbx-zX_C3R_w-7NNQXAyTC6cvS_YSlDDCrGtY5fr_6T5WrDFNfZqn-q_Rjzh5vI9Pj_UHF-Oeyg</recordid><startdate>2021</startdate><enddate>2021</enddate><creator>Chen, Lifeng</creator><creator>Liu, Kun</creator><creator>Han, Peng</creator><creator>Yang, Bin</creator><creator>Feng, Lianghua</creator><general>Hindawi</general><general>Hindawi Publishing Group</general><general>Hindawi Limited</general><scope>RHU</scope><scope>RHW</scope><scope>RHX</scope><scope>BLEPL</scope><scope>DTL</scope><scope>HGBXW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>DOA</scope><orcidid>https://orcid.org/0000-0003-3035-0549</orcidid><orcidid>https://orcid.org/0000-0003-0725-8250</orcidid></search><sort><creationdate>2021</creationdate><title>Effects of Li2O on Structure and Viscosity of CaO-Al2O3-Based Mold Fluxes</title><author>Chen, Lifeng ; Liu, Kun ; Han, Peng ; Yang, Bin ; Feng, Lianghua</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c360t-753e79935f6161d5daa0c4c3709777c8c437a03afc9645539231c71a5238d1b03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Aluminum oxide</topic><topic>Calcium oxide</topic><topic>Chemistry</topic><topic>Chemistry, Multidisciplinary</topic><topic>Continuous casting</topic><topic>Degree of polymerization</topic><topic>Depolymerization</topic><topic>Dynamic structural analysis</topic><topic>Energy</topic><topic>Heat</topic><topic>Lithium oxides</topic><topic>Moisture content</topic><topic>Mold fluxes</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Optimization</topic><topic>Physical properties</topic><topic>Physical Sciences</topic><topic>Quantum physics</topic><topic>Science & Technology</topic><topic>Silicon</topic><topic>Systems (metallurgical)</topic><topic>Tetrahedra</topic><topic>Viscosity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chen, Lifeng</creatorcontrib><creatorcontrib>Liu, Kun</creatorcontrib><creatorcontrib>Han, Peng</creatorcontrib><creatorcontrib>Yang, Bin</creatorcontrib><creatorcontrib>Feng, Lianghua</creatorcontrib><collection>Hindawi Publishing Complete</collection><collection>Hindawi Publishing Subscription Journals</collection><collection>Hindawi Publishing Open Access</collection><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>Web of Science - Science Citation Index Expanded - 2021</collection><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</collection><collection>Materials Science Collection</collection><collection>Access via ProQuest (Open Access)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>DOAJ Directory of Open Access Journals</collection><jtitle>Journal of chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chen, Lifeng</au><au>Liu, Kun</au><au>Han, Peng</au><au>Yang, Bin</au><au>Feng, Lianghua</au><au>Benedetti, Michele</au><au>Michele Benedetti</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of Li2O on Structure and Viscosity of CaO-Al2O3-Based Mold Fluxes</atitle><jtitle>Journal of chemistry</jtitle><stitle>J CHEM-NY</stitle><date>2021</date><risdate>2021</risdate><volume>2021</volume><spage>1</spage><epage>8</epage><pages>1-8</pages><artnum>6674453</artnum><issn>2090-9063</issn><eissn>2090-9071</eissn><abstract>Since CaO-Al2O3-based mold fluxes are one of the most important mold flux systems in metallurgic processes, it is important to explore their structure characteristics and viscosity. Molecular dynamics simulation is performed to study the effect of w(CaO)/w(Al2O3) ratio on both the structural and viscosity properties of CaO-Al2O3-based mold fluxes. A systematic analysis of the structure and thermodynamics on CaO-Al2O3-based mold fluxes is carried out, and it is well known that the viscosity of mold fluxes is related to the structure. The results show that the formation of stable structures of Si-O in the mold fluxes was beneficial to reduce the probability of structural interconnection, degree of polymerization, and viscosity of the molten slag. In the cationic structure, the contents of Ca-O-Al and Ca-O-Si are more stable, the interconnection of the Ca-O-Al and Ca-O-Si network weakens, and the viscosity decreases. The tetrahedra [AlO4] and [SiO4] have similar structures, but they exhibit different thermodynamic and physical properties. Viscosity test shows that CaO/Al2O3 = 0.88–2 continuously increased, when the cosolvent content Li2O = 1%–4%, CaO-Al2O3-based mold flux viscosity decreased, the degree of network structure polymerization decreased, and the complex structure depolymerized. Increasing the water content in the cosolvent is beneficial to reduce the viscosity of the crystallizer.</abstract><cop>LONDON</cop><pub>Hindawi</pub><doi>10.1155/2021/6674453</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0003-3035-0549</orcidid><orcidid>https://orcid.org/0000-0003-0725-8250</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Aluminum oxide Calcium oxide Chemistry Chemistry, Multidisciplinary Continuous casting Degree of polymerization Depolymerization Dynamic structural analysis Energy Heat Lithium oxides Moisture content Mold fluxes Molecular dynamics Molecular structure Optimization Physical properties Physical Sciences Quantum physics Science & Technology Silicon Systems (metallurgical) Tetrahedra Viscosity |
| title | Effects of Li2O on Structure and Viscosity of CaO-Al2O3-Based Mold Fluxes |
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