Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron
<p dir="ltr">Constituents of syngas, such as water, carbon monoxide and sulfides, can cause the degradation of the steel pipes they move through, leading to carbon dusting and corrosion. In spite of considerable attention to this process, many questions remain about its origin. We co...
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| مؤلفون آخرون: | , , , , , , , |
| منشور في: |
2022
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| _version_ | 1864513553301504000 |
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| author | El Tayeb Bentria (9904024) |
| author2 | Salawu Omotayo Akande (9904027) Abitha Ramesh (17150953) Nicholas Laycock (17150956) Wouter Hamer (17150959) Mousseau Normand (17150962) Charlotte Becquart (17150965) Othmane Bouhali (8252544) Fedwa El-Mellouhi (2011099) |
| author2_role | author author author author author author author author |
| author_facet | El Tayeb Bentria (9904024) Salawu Omotayo Akande (9904027) Abitha Ramesh (17150953) Nicholas Laycock (17150956) Wouter Hamer (17150959) Mousseau Normand (17150962) Charlotte Becquart (17150965) Othmane Bouhali (8252544) Fedwa El-Mellouhi (2011099) |
| author_role | author |
| dc.creator.none.fl_str_mv | El Tayeb Bentria (9904024) Salawu Omotayo Akande (9904027) Abitha Ramesh (17150953) Nicholas Laycock (17150956) Wouter Hamer (17150959) Mousseau Normand (17150962) Charlotte Becquart (17150965) Othmane Bouhali (8252544) Fedwa El-Mellouhi (2011099) |
| dc.date.none.fl_str_mv | 2022-03-30T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.apsusc.2021.152138 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Insights_on_the_effect_of_water_content_in_carburizing_gas_mixtures_on_the_metal_dusting_corrosion_of_iron/24314233 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering Physical sciences Condensed matter physics Metal dusting corrosion Molecular dynamics Reactive Force Field Surface reaction Syngas |
| dc.title.none.fl_str_mv | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Constituents of syngas, such as water, carbon monoxide and sulfides, can cause the degradation of the steel pipes they move through, leading to carbon dusting and corrosion. In spite of considerable attention to this process, many questions remain about its origin. We conduct reactive molecular dynamics simulations of multi-grain iron systems exposed to carburizing gas mixtures to investigate the effect of water content on metal dusting corrosion. To simulate carbon monoxide (CO) dissociation followed by carbon diffusion, we employ an extended-ReaxFF potential that allows accounting for both the high C atoms coordination in bulk iron as well as the lower C coordination at the iron surface and interfaces. The reactions happening in the sample at different water concentrations and at different time frames are explored. We demonstrate that the presence of water on a clean Fe surface promotes different catalytic reactions at the beginning of the simulations that boost the C, H, O diffusion into the sample. At later stage, the formation of oxide scale leads to an elevated concentration of H<sub>2</sub>O/OH molecules on the surface due to the decrease in Fe affinity to dissociate water. This results into blocking the Fe catalytic sites leading to lower C and O diffusion to the bulk of the sample.</p><h2>Other Information</h2><p dir="ltr">Published in: Applied Surface Science<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.apsusc.2021.152138" target="_blank">https://dx.doi.org/10.1016/j.apsusc.2021.152138</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_feb3c390fcb690110474d28291b986e4 |
| identifier_str_mv | 10.1016/j.apsusc.2021.152138 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/24314233 |
| publishDate | 2022 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of ironEl Tayeb Bentria (9904024)Salawu Omotayo Akande (9904027)Abitha Ramesh (17150953)Nicholas Laycock (17150956)Wouter Hamer (17150959)Mousseau Normand (17150962)Charlotte Becquart (17150965)Othmane Bouhali (8252544)Fedwa El-Mellouhi (2011099)EngineeringChemical engineeringPhysical sciencesCondensed matter physicsMetal dusting corrosionMolecular dynamicsReactive Force FieldSurface reactionSyngas<p dir="ltr">Constituents of syngas, such as water, carbon monoxide and sulfides, can cause the degradation of the steel pipes they move through, leading to carbon dusting and corrosion. In spite of considerable attention to this process, many questions remain about its origin. We conduct reactive molecular dynamics simulations of multi-grain iron systems exposed to carburizing gas mixtures to investigate the effect of water content on metal dusting corrosion. To simulate carbon monoxide (CO) dissociation followed by carbon diffusion, we employ an extended-ReaxFF potential that allows accounting for both the high C atoms coordination in bulk iron as well as the lower C coordination at the iron surface and interfaces. The reactions happening in the sample at different water concentrations and at different time frames are explored. We demonstrate that the presence of water on a clean Fe surface promotes different catalytic reactions at the beginning of the simulations that boost the C, H, O diffusion into the sample. At later stage, the formation of oxide scale leads to an elevated concentration of H<sub>2</sub>O/OH molecules on the surface due to the decrease in Fe affinity to dissociate water. This results into blocking the Fe catalytic sites leading to lower C and O diffusion to the bulk of the sample.</p><h2>Other Information</h2><p dir="ltr">Published in: Applied Surface Science<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.apsusc.2021.152138" target="_blank">https://dx.doi.org/10.1016/j.apsusc.2021.152138</a></p>2022-03-30T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.apsusc.2021.152138https://figshare.com/articles/journal_contribution/Insights_on_the_effect_of_water_content_in_carburizing_gas_mixtures_on_the_metal_dusting_corrosion_of_iron/24314233CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/243142332022-03-30T00:00:00Z |
| spellingShingle | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron El Tayeb Bentria (9904024) Engineering Chemical engineering Physical sciences Condensed matter physics Metal dusting corrosion Molecular dynamics Reactive Force Field Surface reaction Syngas |
| status_str | publishedVersion |
| title | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| title_full | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| title_fullStr | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| title_full_unstemmed | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| title_short | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| title_sort | Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron |
| topic | Engineering Chemical engineering Physical sciences Condensed matter physics Metal dusting corrosion Molecular dynamics Reactive Force Field Surface reaction Syngas |