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The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study
FeO and Fe 2 O 3 represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe 2 O 3 on the structure and properties of SiO 2 -CaO-Al 2 O 3 -FeO (Fe 2 O 3 ) systems. The bond length and coor...
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| Published in: | JOM (1989) 2022-11, Vol.74 (11), p.4162-4173 |
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| Main Authors: | , , , , , , |
| Format: | Article |
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| cited_by | cdi_FETCH-LOGICAL-c249t-e451c4e2932e57a9c3002ab5c7ab1bcf636d9e27ba2704a0d2cc073b131e3f953 |
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| cites | cdi_FETCH-LOGICAL-c249t-e451c4e2932e57a9c3002ab5c7ab1bcf636d9e27ba2704a0d2cc073b131e3f953 |
| container_end_page | 4173 |
| container_issue | 11 |
| container_start_page | 4162 |
| container_title | JOM (1989) |
| container_volume | 74 |
| creator | Ma, Shufang Ren, Shan Li, Kejiang Zhang, Jianliang Jiang, Chunhe Bi, Zhisheng Sun, Minmin |
| description | FeO and Fe
2
O
3
represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe
2
O
3
on the structure and properties of SiO
2
-CaO-Al
2
O
3
-FeO (Fe
2
O
3
) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe
2
O
3
), but FeO and Fe
2
O
3
have opposite effects on the CNs of Al-O bond. The more the Fe
3+
ion is, the closer the CN is to 4. The ability of Fe
3+
ions to reduce bridging oxygen (BO) is greater than that of Fe
2+
ions, while non-bridging oxygen (NBO) and free oxygen (FO) show an opposite trend. In the same way, the influence of Fe atomic numbers of different valence on BO, NBO and FO is similar to that of FeO (Fe
2
O
3
) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide. |
| doi_str_mv | 10.1007/s11837-022-05309-w |
| format | article |
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2
O
3
represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe
2
O
3
on the structure and properties of SiO
2
-CaO-Al
2
O
3
-FeO (Fe
2
O
3
) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe
2
O
3
), but FeO and Fe
2
O
3
have opposite effects on the CNs of Al-O bond. The more the Fe
3+
ion is, the closer the CN is to 4. The ability of Fe
3+
ions to reduce bridging oxygen (BO) is greater than that of Fe
2+
ions, while non-bridging oxygen (NBO) and free oxygen (FO) show an opposite trend. In the same way, the influence of Fe atomic numbers of different valence on BO, NBO and FO is similar to that of FeO (Fe
2
O
3
) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.</description><identifier>ISSN: 1047-4838</identifier><identifier>EISSN: 1543-1851</identifier><identifier>DOI: 10.1007/s11837-022-05309-w</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Aluminosilicates ; Aluminum oxide ; Aluminum silicates ; Chemistry/Food Science ; Coordination numbers ; Diffusion coefficient ; Dynamic structural analysis ; Earth Sciences ; Engineering ; Environment ; Ferric ions ; Ferric oxide ; Influence ; Iron oxides ; Molecular dynamics ; Molecular structure ; Oxygen ; Physics ; Polymerization ; Recent Advances in Multicomponent Alloys and Ceramics ; Silica ; Silicon dioxide ; Simulation ; Slag ; Viscosity</subject><ispartof>JOM (1989), 2022-11, Vol.74 (11), p.4162-4173</ispartof><rights>The Minerals, Metals & Materials Society 2022</rights><rights>Copyright Springer Nature B.V. Nov 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c249t-e451c4e2932e57a9c3002ab5c7ab1bcf636d9e27ba2704a0d2cc073b131e3f953</citedby><cites>FETCH-LOGICAL-c249t-e451c4e2932e57a9c3002ab5c7ab1bcf636d9e27ba2704a0d2cc073b131e3f953</cites><orcidid>0000-0002-7807-8241</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Ma, Shufang</creatorcontrib><creatorcontrib>Ren, Shan</creatorcontrib><creatorcontrib>Li, Kejiang</creatorcontrib><creatorcontrib>Zhang, Jianliang</creatorcontrib><creatorcontrib>Jiang, Chunhe</creatorcontrib><creatorcontrib>Bi, Zhisheng</creatorcontrib><creatorcontrib>Sun, Minmin</creatorcontrib><title>The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study</title><title>JOM (1989)</title><addtitle>JOM</addtitle><description>FeO and Fe
2
O
3
represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe
2
O
3
on the structure and properties of SiO
2
-CaO-Al
2
O
3
-FeO (Fe
2
O
3
) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe
2
O
3
), but FeO and Fe
2
O
3
have opposite effects on the CNs of Al-O bond. The more the Fe
3+
ion is, the closer the CN is to 4. The ability of Fe
3+
ions to reduce bridging oxygen (BO) is greater than that of Fe
2+
ions, while non-bridging oxygen (NBO) and free oxygen (FO) show an opposite trend. In the same way, the influence of Fe atomic numbers of different valence on BO, NBO and FO is similar to that of FeO (Fe
2
O
3
) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.</description><subject>Aluminosilicates</subject><subject>Aluminum oxide</subject><subject>Aluminum silicates</subject><subject>Chemistry/Food Science</subject><subject>Coordination numbers</subject><subject>Diffusion coefficient</subject><subject>Dynamic structural analysis</subject><subject>Earth Sciences</subject><subject>Engineering</subject><subject>Environment</subject><subject>Ferric ions</subject><subject>Ferric oxide</subject><subject>Influence</subject><subject>Iron oxides</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Oxygen</subject><subject>Physics</subject><subject>Polymerization</subject><subject>Recent Advances in Multicomponent Alloys and Ceramics</subject><subject>Silica</subject><subject>Silicon dioxide</subject><subject>Simulation</subject><subject>Slag</subject><subject>Viscosity</subject><issn>1047-4838</issn><issn>1543-1851</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kF9LwzAUxYsoOKdfwKeAz9X869L4NuamwmSC8zmk6a12tM1MUka_vXEVfPPpXDjndy6cJLkm-JZgLO48ITkTKaY0xRnDMj2cJBOScZaSPCOn8cZcpDxn-Xly4f0OR4hLMknc9hPQsqrABI9shVawQboro9INQ7ZDIfpvwfUm9A6O1quze3ChhiMwb_q27qyvm9roELODD9Deozl6sQ2YvtEOPQydbmvjY1FfDpfJWaUbD1e_Ok3eV8vt4ildbx6fF_N1aiiXIQWeEcOBSkYhE1oahjHVRWaELkhhqhmblRKoKDQVmGtcUmOwYAVhBFglMzZNbsbevbNfPfigdrZ3XXypqGA0E1jkMqbomDLOeu-gUntXt9oNimD1s60at1VxW3XcVh0ixEbIx3D3Ae6v-h_qG-OffJI</recordid><startdate>20221101</startdate><enddate>20221101</enddate><creator>Ma, Shufang</creator><creator>Ren, Shan</creator><creator>Li, Kejiang</creator><creator>Zhang, Jianliang</creator><creator>Jiang, Chunhe</creator><creator>Bi, Zhisheng</creator><creator>Sun, Minmin</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>4T-</scope><scope>4U-</scope><scope>7SR</scope><scope>7TA</scope><scope>7WY</scope><scope>7XB</scope><scope>883</scope><scope>88I</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</scope><scope>8FL</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BEZIV</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>FRNLG</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>K60</scope><scope>K6~</scope><scope>KB.</scope><scope>L.-</scope><scope>M0F</scope><scope>M2P</scope><scope>PDBOC</scope><scope>PQBIZ</scope><scope>PQBZA</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope><scope>S0X</scope><orcidid>https://orcid.org/0000-0002-7807-8241</orcidid></search><sort><creationdate>20221101</creationdate><title>The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study</title><author>Ma, Shufang ; Ren, Shan ; Li, Kejiang ; Zhang, Jianliang ; Jiang, Chunhe ; Bi, Zhisheng ; Sun, Minmin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c249t-e451c4e2932e57a9c3002ab5c7ab1bcf636d9e27ba2704a0d2cc073b131e3f953</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Aluminosilicates</topic><topic>Aluminum oxide</topic><topic>Aluminum silicates</topic><topic>Chemistry/Food Science</topic><topic>Coordination numbers</topic><topic>Diffusion coefficient</topic><topic>Dynamic structural analysis</topic><topic>Earth Sciences</topic><topic>Engineering</topic><topic>Environment</topic><topic>Ferric ions</topic><topic>Ferric oxide</topic><topic>Influence</topic><topic>Iron oxides</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Oxygen</topic><topic>Physics</topic><topic>Polymerization</topic><topic>Recent Advances in Multicomponent Alloys and Ceramics</topic><topic>Silica</topic><topic>Silicon dioxide</topic><topic>Simulation</topic><topic>Slag</topic><topic>Viscosity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ma, Shufang</creatorcontrib><creatorcontrib>Ren, Shan</creatorcontrib><creatorcontrib>Li, Kejiang</creatorcontrib><creatorcontrib>Zhang, Jianliang</creatorcontrib><creatorcontrib>Jiang, Chunhe</creatorcontrib><creatorcontrib>Bi, Zhisheng</creatorcontrib><creatorcontrib>Sun, Minmin</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Docstoc</collection><collection>University Readers</collection><collection>Engineered Materials Abstracts</collection><collection>Materials Business File</collection><collection>ABI/INFORM Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>ABI/INFORM Trade & Industry (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ABI/INFORM Collection (Alumni Edition)</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest Central</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Business Premium Collection</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central</collection><collection>Business Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>ProQuest Business Collection (Alumni Edition)</collection><collection>ProQuest Business Collection</collection><collection>Materials Science Database</collection><collection>ABI/INFORM Professional Advanced</collection><collection>ABI/INFORM Trade & Industry</collection><collection>Science Database</collection><collection>Materials Science Collection</collection><collection>One Business</collection><collection>ProQuest One Business (Alumni)</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 Basic</collection><collection>SIRS Editorial</collection><jtitle>JOM (1989)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ma, Shufang</au><au>Ren, Shan</au><au>Li, Kejiang</au><au>Zhang, Jianliang</au><au>Jiang, Chunhe</au><au>Bi, Zhisheng</au><au>Sun, Minmin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study</atitle><jtitle>JOM (1989)</jtitle><stitle>JOM</stitle><date>2022-11-01</date><risdate>2022</risdate><volume>74</volume><issue>11</issue><spage>4162</spage><epage>4173</epage><pages>4162-4173</pages><issn>1047-4838</issn><eissn>1543-1851</eissn><abstract>FeO and Fe
2
O
3
represent similar but different effects on the structure and properties of aluminosilicate system. Molecular dynamics was conducted to clarify the influences of FeO and Fe
2
O
3
on the structure and properties of SiO
2
-CaO-Al
2
O
3
-FeO (Fe
2
O
3
) systems. The bond length and coordination number (CNs) of Si-O bond are almost not affected by FeO (Fe
2
O
3
), but FeO and Fe
2
O
3
have opposite effects on the CNs of Al-O bond. The more the Fe
3+
ion is, the closer the CN is to 4. The ability of Fe
3+
ions to reduce bridging oxygen (BO) is greater than that of Fe
2+
ions, while non-bridging oxygen (NBO) and free oxygen (FO) show an opposite trend. In the same way, the influence of Fe atomic numbers of different valence on BO, NBO and FO is similar to that of FeO (Fe
2
O
3
) on BO, NBO and FO. The total diffusion coefficient and viscosity of the system increase with the addition of iron oxide.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11837-022-05309-w</doi><tpages>12</tpages><orcidid>https://orcid.org/0000-0002-7807-8241</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1047-4838 |
| ispartof | JOM (1989), 2022-11, Vol.74 (11), p.4162-4173 |
| issn | 1047-4838 1543-1851 |
| language | eng |
| recordid | cdi_proquest_journals_2732570789 |
| source | Springer Link |
| subjects | Aluminosilicates Aluminum oxide Aluminum silicates Chemistry/Food Science Coordination numbers Diffusion coefficient Dynamic structural analysis Earth Sciences Engineering Environment Ferric ions Ferric oxide Influence Iron oxides Molecular dynamics Molecular structure Oxygen Physics Polymerization Recent Advances in Multicomponent Alloys and Ceramics Silica Silicon dioxide Simulation Slag Viscosity |
| title | The Effects of FeO and Fe2O3 on the Structure and Properties of Aluminosilicate System: A Molecular Dynamics Study |
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