Understanding the Inhibition Mechanism of a Supramolecular Complex as the Corrosion Inhibitor for Mild Steel in the Condensate Water
This work attempted to elucidate the corrosion inhibition mechanism of a supramolecular complex formed between β-cyclodextrin (β-CD) and octadecylamine (ODA) for mild steel in the condensate water. Molecular mechanics simulation was applied to determine the energy favored configuration of the comple...
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| Veröffentlicht in: | Materials science forum 2018-02, Vol.913, p.424-438 |
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| creator | Feng, Yun Hao Fan, Bao Min Wei, Bo Yu Yang, Biao Hao, Hua |
| description | This work attempted to elucidate the corrosion inhibition mechanism of a supramolecular complex formed between β-cyclodextrin (β-CD) and octadecylamine (ODA) for mild steel in the condensate water. Molecular mechanics simulation was applied to determine the energy favored configuration of the complex and the possible orientation of ODA inside the β-CD cavity. Based on the results of gravimetric measurements, thermodynamics parameters for the adsorption process were calculated through Arrhenius and transition state equations. Scanning electron microscopy and X-ray photo electron spectroscopy were used for surface characterization. Density functional theory calculations (Mulliken charges and molecular electrostatic potential plot) were performed to clarify the adsorption mechanism of β-CD/ODA complex on the steel surface. It was found that four possible configurations of β-CD/ODA complex might be concurrent in the supramolecular system with the stable state in the aqueous solution. ODA molecules could break away from the β-CD cavity and chemically adsorbed on the metal surface, which obeyed the Langmuir adsorption isotherm. The inherent molecular electrostatic properties resulted in the tilted adsorption of ODA. |
| doi_str_mv | 10.4028/www.scientific.net/MSF.913.424 |
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Molecular mechanics simulation was applied to determine the energy favored configuration of the complex and the possible orientation of ODA inside the β-CD cavity. Based on the results of gravimetric measurements, thermodynamics parameters for the adsorption process were calculated through Arrhenius and transition state equations. Scanning electron microscopy and X-ray photo electron spectroscopy were used for surface characterization. Density functional theory calculations (Mulliken charges and molecular electrostatic potential plot) were performed to clarify the adsorption mechanism of β-CD/ODA complex on the steel surface. It was found that four possible configurations of β-CD/ODA complex might be concurrent in the supramolecular system with the stable state in the aqueous solution. ODA molecules could break away from the β-CD cavity and chemically adsorbed on the metal surface, which obeyed the Langmuir adsorption isotherm. The inherent molecular electrostatic properties resulted in the tilted adsorption of ODA.</description><identifier>ISSN: 0255-5476</identifier><identifier>ISSN: 1662-9752</identifier><identifier>EISSN: 1662-9752</identifier><identifier>DOI: 10.4028/www.scientific.net/MSF.913.424</identifier><language>eng</language><publisher>Pfaffikon: Trans Tech Publications Ltd</publisher><subject>Adsorption ; Aqueous solutions ; Condensates ; Configurations ; Corrosion inhibitors ; Corrosion mechanisms ; Cyclodextrins ; Density functional theory ; Equations of state ; Gravimetry ; Low carbon steels ; Mathematical analysis ; Metal surfaces ; Organic chemistry ; Process parameters ; Scanning electron microscopy ; Surface chemistry ; Surface properties</subject><ispartof>Materials science forum, 2018-02, Vol.913, p.424-438</ispartof><rights>2018 Trans Tech Publications Ltd</rights><rights>Copyright Trans Tech Publications Ltd. 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Molecular mechanics simulation was applied to determine the energy favored configuration of the complex and the possible orientation of ODA inside the β-CD cavity. Based on the results of gravimetric measurements, thermodynamics parameters for the adsorption process were calculated through Arrhenius and transition state equations. Scanning electron microscopy and X-ray photo electron spectroscopy were used for surface characterization. Density functional theory calculations (Mulliken charges and molecular electrostatic potential plot) were performed to clarify the adsorption mechanism of β-CD/ODA complex on the steel surface. It was found that four possible configurations of β-CD/ODA complex might be concurrent in the supramolecular system with the stable state in the aqueous solution. ODA molecules could break away from the β-CD cavity and chemically adsorbed on the metal surface, which obeyed the Langmuir adsorption isotherm. The inherent molecular electrostatic properties resulted in the tilted adsorption of ODA.</description><subject>Adsorption</subject><subject>Aqueous solutions</subject><subject>Condensates</subject><subject>Configurations</subject><subject>Corrosion inhibitors</subject><subject>Corrosion mechanisms</subject><subject>Cyclodextrins</subject><subject>Density functional theory</subject><subject>Equations of state</subject><subject>Gravimetry</subject><subject>Low carbon steels</subject><subject>Mathematical analysis</subject><subject>Metal surfaces</subject><subject>Organic chemistry</subject><subject>Process parameters</subject><subject>Scanning electron microscopy</subject><subject>Surface chemistry</subject><subject>Surface properties</subject><issn>0255-5476</issn><issn>1662-9752</issn><issn>1662-9752</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNqNkE1LAzEQhoMoWD_-Q0Dwtmu-drd7EaVYFSweqngMs7uzNrJNapJSvfvDjbbg1cNkLu88L3kIOecsV0yMLzabTR5agzaa3rS5xXgxm0_zmstcCbVHRrwsRVZXhdgnIyaKIitUVR6SoxDeGJN8zMsR-Xq2HfoQwXbGvtK4QHpvF6Yx0ThLZ9guwJqwpK6nQOfrlYelG7BdD-DpxC1XA35QCL93E-e9Cz9nO4LztE8zM0NH5xFxoMbukqnUBohIX9LjT8hBD0PA090-Js_Tm6fJXfbweHs_uX7IWlFxlY1lJ3rF-0bWqpFYQIOCd1AoLkQnBMeuYli2Y14wWSJIBtBVPQADWZQNb-UxOdtyV969rzFE_ebW3qZKLXhdC1kzVabU5TbVpu8Ej71eebME_6k50z_mdTKv_8zrZF4n8zqZ18l8AlxtAdGDDTE5_Ov5J-IbG_mXdg</recordid><startdate>20180201</startdate><enddate>20180201</enddate><creator>Feng, Yun Hao</creator><creator>Fan, Bao Min</creator><creator>Wei, Bo Yu</creator><creator>Yang, Biao</creator><creator>Hao, Hua</creator><general>Trans Tech Publications Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7SR</scope><scope>7XB</scope><scope>88I</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</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>GNUQQ</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>M2P</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope></search><sort><creationdate>20180201</creationdate><title>Understanding the Inhibition Mechanism of a Supramolecular Complex as the Corrosion Inhibitor for Mild Steel in the Condensate Water</title><author>Feng, Yun Hao ; Fan, Bao Min ; Wei, Bo Yu ; Yang, Biao ; Hao, Hua</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2714-83d2f41fb394b3e5abe21da54122d221ed70e6c815036ea30aad7faa0a356b1c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Adsorption</topic><topic>Aqueous solutions</topic><topic>Condensates</topic><topic>Configurations</topic><topic>Corrosion inhibitors</topic><topic>Corrosion mechanisms</topic><topic>Cyclodextrins</topic><topic>Density functional theory</topic><topic>Equations of state</topic><topic>Gravimetry</topic><topic>Low carbon steels</topic><topic>Mathematical analysis</topic><topic>Metal surfaces</topic><topic>Organic chemistry</topic><topic>Process parameters</topic><topic>Scanning electron microscopy</topic><topic>Surface chemistry</topic><topic>Surface properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Feng, Yun Hao</creatorcontrib><creatorcontrib>Fan, Bao Min</creatorcontrib><creatorcontrib>Wei, Bo Yu</creatorcontrib><creatorcontrib>Yang, Biao</creatorcontrib><creatorcontrib>Hao, Hua</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Engineered Materials Abstracts</collection><collection>ProQuest Central (purchase pre-March 2016)</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>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>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>Materials Science Database</collection><collection>Science Database</collection><collection>Materials Science Collection</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>ProQuest Central Basic</collection><jtitle>Materials science forum</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Feng, Yun Hao</au><au>Fan, Bao Min</au><au>Wei, Bo Yu</au><au>Yang, Biao</au><au>Hao, Hua</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Understanding the Inhibition Mechanism of a Supramolecular Complex as the Corrosion Inhibitor for Mild Steel in the Condensate Water</atitle><jtitle>Materials science forum</jtitle><date>2018-02-01</date><risdate>2018</risdate><volume>913</volume><spage>424</spage><epage>438</epage><pages>424-438</pages><issn>0255-5476</issn><issn>1662-9752</issn><eissn>1662-9752</eissn><abstract>This work attempted to elucidate the corrosion inhibition mechanism of a supramolecular complex formed between β-cyclodextrin (β-CD) and octadecylamine (ODA) for mild steel in the condensate water. Molecular mechanics simulation was applied to determine the energy favored configuration of the complex and the possible orientation of ODA inside the β-CD cavity. Based on the results of gravimetric measurements, thermodynamics parameters for the adsorption process were calculated through Arrhenius and transition state equations. Scanning electron microscopy and X-ray photo electron spectroscopy were used for surface characterization. Density functional theory calculations (Mulliken charges and molecular electrostatic potential plot) were performed to clarify the adsorption mechanism of β-CD/ODA complex on the steel surface. It was found that four possible configurations of β-CD/ODA complex might be concurrent in the supramolecular system with the stable state in the aqueous solution. ODA molecules could break away from the β-CD cavity and chemically adsorbed on the metal surface, which obeyed the Langmuir adsorption isotherm. The inherent molecular electrostatic properties resulted in the tilted adsorption of ODA.</abstract><cop>Pfaffikon</cop><pub>Trans Tech Publications Ltd</pub><doi>10.4028/www.scientific.net/MSF.913.424</doi><tpages>15</tpages></addata></record> |
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| subjects | Adsorption Aqueous solutions Condensates Configurations Corrosion inhibitors Corrosion mechanisms Cyclodextrins Density functional theory Equations of state Gravimetry Low carbon steels Mathematical analysis Metal surfaces Organic chemistry Process parameters Scanning electron microscopy Surface chemistry Surface properties |
| title | Understanding the Inhibition Mechanism of a Supramolecular Complex as the Corrosion Inhibitor for Mild Steel in the Condensate Water |
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