Atomistic simulations of corrosion related species in nano-cracks
[Display omitted] •Atomistic simulations of corrosion phenomena.•Aqueous species in nano-cracks.•Diffusivity and hydration in supercritical water systems. Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and m...
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| Veröffentlicht in: | Corrosion science 2018-05, Vol.135, p.255-262 |
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| container_title | Corrosion science |
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| creator | Kallikragas, Dimitrios T. Svishchev, Igor M. |
| description | [Display omitted]
•Atomistic simulations of corrosion phenomena.•Aqueous species in nano-cracks.•Diffusivity and hydration in supercritical water systems.
Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH)2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH)2 corrosion layer, while chloride is seen to increase the hydration of the surfaces. |
| doi_str_mv | 10.1016/j.corsci.2018.02.056 |
| format | Article |
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•Atomistic simulations of corrosion phenomena.•Aqueous species in nano-cracks.•Diffusivity and hydration in supercritical water systems.
Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH)2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH)2 corrosion layer, while chloride is seen to increase the hydration of the surfaces.</description><identifier>ISSN: 0010-938X</identifier><identifier>EISSN: 1879-0496</identifier><identifier>DOI: 10.1016/j.corsci.2018.02.056</identifier><language>eng</language><publisher>Amsterdam: Elsevier Ltd</publisher><subject>Ammonia ; Computer simulation ; Corrosion ; Corrosion effects ; Crevice corrosion ; Diffusion effects ; High temperature corrosion ; Iron ; Modeling studies ; Molecular chains ; Molecular dynamics ; Molecular structure ; Oxidation ; Oxygen ; Species diffusion ; Supercritical processes</subject><ispartof>Corrosion science, 2018-05, Vol.135, p.255-262</ispartof><rights>2018 Elsevier Ltd</rights><rights>Copyright Elsevier BV May 1, 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c334t-9d63cd91aedf26408f403cb13196f70e5192cb649774b3a7d1034008a6e380a03</citedby><cites>FETCH-LOGICAL-c334t-9d63cd91aedf26408f403cb13196f70e5192cb649774b3a7d1034008a6e380a03</cites><orcidid>0000-0002-5315-7533</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0010938X1730714X$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Kallikragas, Dimitrios T.</creatorcontrib><creatorcontrib>Svishchev, Igor M.</creatorcontrib><title>Atomistic simulations of corrosion related species in nano-cracks</title><title>Corrosion science</title><description>[Display omitted]
•Atomistic simulations of corrosion phenomena.•Aqueous species in nano-cracks.•Diffusivity and hydration in supercritical water systems.
Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH)2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH)2 corrosion layer, while chloride is seen to increase the hydration of the surfaces.</description><subject>Ammonia</subject><subject>Computer simulation</subject><subject>Corrosion</subject><subject>Corrosion effects</subject><subject>Crevice corrosion</subject><subject>Diffusion effects</subject><subject>High temperature corrosion</subject><subject>Iron</subject><subject>Modeling studies</subject><subject>Molecular chains</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Oxidation</subject><subject>Oxygen</subject><subject>Species diffusion</subject><subject>Supercritical processes</subject><issn>0010-938X</issn><issn>1879-0496</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LxDAQhoMouK7-Aw8Bz62Tj6bNRVgWv2DBi4K3kE2mkLrbrElX8N8bqWdPwwzPvDPvS8g1g5oBU7dD7WLKLtQcWFcDr6FRJ2TBulZXILU6JQsABpUW3fs5uch5AIDCwoKsVlPchzwFR3PYH3d2CnHMNPa0SKaYS0cTljF6mg_oAmYaRjraMVYuWfeRL8lZb3cZr_7qkrw93L-un6rNy-PzerWpnBByqrRXwnnNLPqeKwldL0G4LRNMq74FbJjmbqukblu5Fbb1DIQE6KxC0YEFsSQ3s-4hxc8j5skM8ZjGctJwaNpG8OKoUHKmXHk-J-zNIYW9Td-GgfkNywxmDsv8hmWAmxJWWbub17A4-AqYTCFwdOhDQjcZH8P_Aj8pR3Pa</recordid><startdate>20180501</startdate><enddate>20180501</enddate><creator>Kallikragas, Dimitrios T.</creator><creator>Svishchev, Igor M.</creator><general>Elsevier Ltd</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SE</scope><scope>8BQ</scope><scope>8FD</scope><scope>F28</scope><scope>FR3</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0002-5315-7533</orcidid></search><sort><creationdate>20180501</creationdate><title>Atomistic simulations of corrosion related species in nano-cracks</title><author>Kallikragas, Dimitrios T. ; Svishchev, Igor M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c334t-9d63cd91aedf26408f403cb13196f70e5192cb649774b3a7d1034008a6e380a03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Ammonia</topic><topic>Computer simulation</topic><topic>Corrosion</topic><topic>Corrosion effects</topic><topic>Crevice corrosion</topic><topic>Diffusion effects</topic><topic>High temperature corrosion</topic><topic>Iron</topic><topic>Modeling studies</topic><topic>Molecular chains</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Oxidation</topic><topic>Oxygen</topic><topic>Species diffusion</topic><topic>Supercritical processes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kallikragas, Dimitrios T.</creatorcontrib><creatorcontrib>Svishchev, Igor M.</creatorcontrib><collection>CrossRef</collection><collection>Corrosion Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Materials Research Database</collection><jtitle>Corrosion science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kallikragas, Dimitrios T.</au><au>Svishchev, Igor M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Atomistic simulations of corrosion related species in nano-cracks</atitle><jtitle>Corrosion science</jtitle><date>2018-05-01</date><risdate>2018</risdate><volume>135</volume><spage>255</spage><epage>262</epage><pages>255-262</pages><issn>0010-938X</issn><eissn>1879-0496</eissn><abstract>[Display omitted]
•Atomistic simulations of corrosion phenomena.•Aqueous species in nano-cracks.•Diffusivity and hydration in supercritical water systems.
Molecular Dynamics (MD) simulations are employed to gain atomistic insights into corrosion at supercritical water conditions. Aqueous ionic and molecular species confined within proto-cracks in an Fe(OH)2 corrosion layer are investigated. The effect of the solute species on the confined water structure is examined. Molecular diffusivities are determined. Molecular oxygen and ammonia exhibit hydrophobic behaviour and have similar diffusion coefficients and effects on water density in the interfacial region. The iron (II) ion is found to penetrate the Fe(OH)2 corrosion layer, while chloride is seen to increase the hydration of the surfaces.</abstract><cop>Amsterdam</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.corsci.2018.02.056</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-5315-7533</orcidid></addata></record> |
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| language | eng |
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| source | Elsevier ScienceDirect Journals |
| subjects | Ammonia Computer simulation Corrosion Corrosion effects Crevice corrosion Diffusion effects High temperature corrosion Iron Modeling studies Molecular chains Molecular dynamics Molecular structure Oxidation Oxygen Species diffusion Supercritical processes |
| title | Atomistic simulations of corrosion related species in nano-cracks |
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