Molecular Dynamics Simulation of the Interaction between Reduced Graphene Oxide and Sulfuric Acid
Based on the anodizing process of aluminum alloy with sulfuric acid (H 2 SO 4 ) solution as electrolyte and reduced graphene oxide (rGO) as electrode material, the molecular structure model of the interaction between them was designed and constructed, and molecular dynamics (MD) simulation was perfo...
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| Veröffentlicht in: | Protection of metals and physical chemistry of surfaces 2022-06, Vol.58 (3), p.434-440 |
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| creator | Zeng, Jianping Chen, Yuhang Han, Zijie Chen, Xinmiao Peng, Yue Chen, Long Chen, Song |
| description | Based on the anodizing process of aluminum alloy with sulfuric acid (H
2
SO
4
) solution as electrolyte and reduced graphene oxide (rGO) as electrode material, the molecular structure model of the interaction between them was designed and constructed, and molecular dynamics (MD) simulation was performed. When the number of sulfuric acid and water molecules remained unchanged, by changing the structure ratio of oxygen-containing groups including the hydroxy (–OH), epoxy (–O–) and carboxyl (–COOH) groups of rGO, the influence of rGO structure on the interaction between them was discussed, and the nature of the interaction was revealed, which provides theoretical support for the research and development of cathode materials in aluminum anodic oxidation process. The calculation results showed that the interaction energies are all positive in the 7 rGO structures with different ratios of oxygen-containing groups, indicating that the interactions between particles are mutually repulsive. With the increase of the number of –OH, the interaction energy between rGO and H
2
SO
4
basically decreases, and the diffusion coefficient of H
2
SO
4
on the surface of rGO is generally similar to the change rule of the interaction energy. When the ratio of –OH, –O–, ‒COOH of rGO structure is 2 : 8 : 2, both the interaction energy and diffusion coefficient reach the maximum. From the analysis of the radial distribution functions, it can be seen that the O atoms of
/H
+
particles and the rGO surface tend to form bonding and non-bonding in the short and long range regions, respectively. The H and O atoms of water as well as the water molecules can not easily form chemical bonding with rGO sheet, while can form non-bonding, however, the non-bonding is not strong. And the formation of model system is mainly provided by the non-bond interaction. The order of bonding strength and the change of interaction energy with different rGO structures are basically the same. |
| doi_str_mv | 10.1134/S2070205122030248 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2705426095</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2705426095</sourcerecordid><originalsourceid>FETCH-LOGICAL-c316t-484b936ef30d2bfbeef4438febf9f36475dea82f1ef736cee8c379c6a045711c3</originalsourceid><addsrcrecordid>eNp1kF9LwzAUxYMoOKcfwLeAz9X8a9I-jqlzMBk4Bd9Kmt64jC6dSYvbt7dzog_i0z0cfudcOAhdUnJNKRc3C0YUYSSljBFOmMiO0GBvJYzI1-MfndJTdBbjihApVaYGSD82NZiu1gHf7rxeOxPxwq17o3WNx43F7RLw1LcQtPmySmg_ADx-gqozUOFJ0JsleMDzrasAa1_hRVfbLjiDR8ZV5-jE6jrCxfcdopf7u-fxQzKbT6bj0SwxnMo2EZkocy7BclKx0pYAVgieWShtbrkUKq1AZ8xSsIpLA5AZrnIjNRGpotTwIbo69G5C895BbItV0wXfvyyYIqlgkuRpT9EDZUITYwBbbIJb67ArKCn2SxZ_luwz7JCJPevfIPw2_x_6BAExdas</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2705426095</pqid></control><display><type>article</type><title>Molecular Dynamics Simulation of the Interaction between Reduced Graphene Oxide and Sulfuric Acid</title><source>SpringerLink Journals</source><creator>Zeng, Jianping ; Chen, Yuhang ; Han, Zijie ; Chen, Xinmiao ; Peng, Yue ; Chen, Long ; Chen, Song</creator><creatorcontrib>Zeng, Jianping ; Chen, Yuhang ; Han, Zijie ; Chen, Xinmiao ; Peng, Yue ; Chen, Long ; Chen, Song</creatorcontrib><description>Based on the anodizing process of aluminum alloy with sulfuric acid (H
2
SO
4
) solution as electrolyte and reduced graphene oxide (rGO) as electrode material, the molecular structure model of the interaction between them was designed and constructed, and molecular dynamics (MD) simulation was performed. When the number of sulfuric acid and water molecules remained unchanged, by changing the structure ratio of oxygen-containing groups including the hydroxy (–OH), epoxy (–O–) and carboxyl (–COOH) groups of rGO, the influence of rGO structure on the interaction between them was discussed, and the nature of the interaction was revealed, which provides theoretical support for the research and development of cathode materials in aluminum anodic oxidation process. The calculation results showed that the interaction energies are all positive in the 7 rGO structures with different ratios of oxygen-containing groups, indicating that the interactions between particles are mutually repulsive. With the increase of the number of –OH, the interaction energy between rGO and H
2
SO
4
basically decreases, and the diffusion coefficient of H
2
SO
4
on the surface of rGO is generally similar to the change rule of the interaction energy. When the ratio of –OH, –O–, ‒COOH of rGO structure is 2 : 8 : 2, both the interaction energy and diffusion coefficient reach the maximum. From the analysis of the radial distribution functions, it can be seen that the O atoms of
/H
+
particles and the rGO surface tend to form bonding and non-bonding in the short and long range regions, respectively. The H and O atoms of water as well as the water molecules can not easily form chemical bonding with rGO sheet, while can form non-bonding, however, the non-bonding is not strong. And the formation of model system is mainly provided by the non-bond interaction. The order of bonding strength and the change of interaction energy with different rGO structures are basically the same.</description><identifier>ISSN: 2070-2051</identifier><identifier>EISSN: 2070-206X</identifier><identifier>DOI: 10.1134/S2070205122030248</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Aluminum ; Aluminum base alloys ; Anodizing ; Atoms & subatomic particles ; Bonding strength ; Characterization and Evaluation of Materials ; Chemical bonds ; Chemistry and Materials Science ; Corrosion and Coatings ; Diffusion ; Diffusion coefficient ; Distribution functions ; Electrode materials ; Graphene ; Industrial Chemistry/Chemical Engineering ; Inorganic Chemistry ; Materials Science ; Mathematical analysis ; Metallic Materials ; Molecular dynamics ; Molecular structure ; Oxidation ; Oxygen ; Physicochemical Processes at the Interfaces ; R&D ; Radial distribution ; Research & development ; Sulfuric acid ; Tribology ; Water chemistry</subject><ispartof>Protection of metals and physical chemistry of surfaces, 2022-06, Vol.58 (3), p.434-440</ispartof><rights>Pleiades Publishing, Ltd. 2022. ISSN 2070-2051, Protection of Metals and Physical Chemistry of Surfaces, 2022, Vol. 58, No. 3, pp. 434–440. © Pleiades Publishing, Ltd., 2022. ISSN 2070-2051, Protection of Metals and Physical Chemistry of Surfaces, 2022. © Pleiades Publishing, Ltd., 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-484b936ef30d2bfbeef4438febf9f36475dea82f1ef736cee8c379c6a045711c3</citedby><cites>FETCH-LOGICAL-c316t-484b936ef30d2bfbeef4438febf9f36475dea82f1ef736cee8c379c6a045711c3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S2070205122030248$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S2070205122030248$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Zeng, Jianping</creatorcontrib><creatorcontrib>Chen, Yuhang</creatorcontrib><creatorcontrib>Han, Zijie</creatorcontrib><creatorcontrib>Chen, Xinmiao</creatorcontrib><creatorcontrib>Peng, Yue</creatorcontrib><creatorcontrib>Chen, Long</creatorcontrib><creatorcontrib>Chen, Song</creatorcontrib><title>Molecular Dynamics Simulation of the Interaction between Reduced Graphene Oxide and Sulfuric Acid</title><title>Protection of metals and physical chemistry of surfaces</title><addtitle>Prot Met Phys Chem Surf</addtitle><description>Based on the anodizing process of aluminum alloy with sulfuric acid (H
2
SO
4
) solution as electrolyte and reduced graphene oxide (rGO) as electrode material, the molecular structure model of the interaction between them was designed and constructed, and molecular dynamics (MD) simulation was performed. When the number of sulfuric acid and water molecules remained unchanged, by changing the structure ratio of oxygen-containing groups including the hydroxy (–OH), epoxy (–O–) and carboxyl (–COOH) groups of rGO, the influence of rGO structure on the interaction between them was discussed, and the nature of the interaction was revealed, which provides theoretical support for the research and development of cathode materials in aluminum anodic oxidation process. The calculation results showed that the interaction energies are all positive in the 7 rGO structures with different ratios of oxygen-containing groups, indicating that the interactions between particles are mutually repulsive. With the increase of the number of –OH, the interaction energy between rGO and H
2
SO
4
basically decreases, and the diffusion coefficient of H
2
SO
4
on the surface of rGO is generally similar to the change rule of the interaction energy. When the ratio of –OH, –O–, ‒COOH of rGO structure is 2 : 8 : 2, both the interaction energy and diffusion coefficient reach the maximum. From the analysis of the radial distribution functions, it can be seen that the O atoms of
/H
+
particles and the rGO surface tend to form bonding and non-bonding in the short and long range regions, respectively. The H and O atoms of water as well as the water molecules can not easily form chemical bonding with rGO sheet, while can form non-bonding, however, the non-bonding is not strong. And the formation of model system is mainly provided by the non-bond interaction. The order of bonding strength and the change of interaction energy with different rGO structures are basically the same.</description><subject>Aluminum</subject><subject>Aluminum base alloys</subject><subject>Anodizing</subject><subject>Atoms & subatomic particles</subject><subject>Bonding strength</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemical bonds</subject><subject>Chemistry and Materials Science</subject><subject>Corrosion and Coatings</subject><subject>Diffusion</subject><subject>Diffusion coefficient</subject><subject>Distribution functions</subject><subject>Electrode materials</subject><subject>Graphene</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Inorganic Chemistry</subject><subject>Materials Science</subject><subject>Mathematical analysis</subject><subject>Metallic Materials</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Oxidation</subject><subject>Oxygen</subject><subject>Physicochemical Processes at the Interfaces</subject><subject>R&D</subject><subject>Radial distribution</subject><subject>Research & development</subject><subject>Sulfuric acid</subject><subject>Tribology</subject><subject>Water chemistry</subject><issn>2070-2051</issn><issn>2070-206X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp1kF9LwzAUxYMoOKcfwLeAz9X8a9I-jqlzMBk4Bd9Kmt64jC6dSYvbt7dzog_i0z0cfudcOAhdUnJNKRc3C0YUYSSljBFOmMiO0GBvJYzI1-MfndJTdBbjihApVaYGSD82NZiu1gHf7rxeOxPxwq17o3WNx43F7RLw1LcQtPmySmg_ADx-gqozUOFJ0JsleMDzrasAa1_hRVfbLjiDR8ZV5-jE6jrCxfcdopf7u-fxQzKbT6bj0SwxnMo2EZkocy7BclKx0pYAVgieWShtbrkUKq1AZ8xSsIpLA5AZrnIjNRGpotTwIbo69G5C895BbItV0wXfvyyYIqlgkuRpT9EDZUITYwBbbIJb67ArKCn2SxZ_luwz7JCJPevfIPw2_x_6BAExdas</recordid><startdate>20220601</startdate><enddate>20220601</enddate><creator>Zeng, Jianping</creator><creator>Chen, Yuhang</creator><creator>Han, Zijie</creator><creator>Chen, Xinmiao</creator><creator>Peng, Yue</creator><creator>Chen, Long</creator><creator>Chen, Song</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20220601</creationdate><title>Molecular Dynamics Simulation of the Interaction between Reduced Graphene Oxide and Sulfuric Acid</title><author>Zeng, Jianping ; Chen, Yuhang ; Han, Zijie ; Chen, Xinmiao ; Peng, Yue ; Chen, Long ; Chen, Song</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-484b936ef30d2bfbeef4438febf9f36475dea82f1ef736cee8c379c6a045711c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Aluminum</topic><topic>Aluminum base alloys</topic><topic>Anodizing</topic><topic>Atoms & subatomic particles</topic><topic>Bonding strength</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemical bonds</topic><topic>Chemistry and Materials Science</topic><topic>Corrosion and Coatings</topic><topic>Diffusion</topic><topic>Diffusion coefficient</topic><topic>Distribution functions</topic><topic>Electrode materials</topic><topic>Graphene</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Inorganic Chemistry</topic><topic>Materials Science</topic><topic>Mathematical analysis</topic><topic>Metallic Materials</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Oxidation</topic><topic>Oxygen</topic><topic>Physicochemical Processes at the Interfaces</topic><topic>R&D</topic><topic>Radial distribution</topic><topic>Research & development</topic><topic>Sulfuric acid</topic><topic>Tribology</topic><topic>Water chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zeng, Jianping</creatorcontrib><creatorcontrib>Chen, Yuhang</creatorcontrib><creatorcontrib>Han, Zijie</creatorcontrib><creatorcontrib>Chen, Xinmiao</creatorcontrib><creatorcontrib>Peng, Yue</creatorcontrib><creatorcontrib>Chen, Long</creatorcontrib><creatorcontrib>Chen, Song</creatorcontrib><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Protection of metals and physical chemistry of surfaces</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zeng, Jianping</au><au>Chen, Yuhang</au><au>Han, Zijie</au><au>Chen, Xinmiao</au><au>Peng, Yue</au><au>Chen, Long</au><au>Chen, Song</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular Dynamics Simulation of the Interaction between Reduced Graphene Oxide and Sulfuric Acid</atitle><jtitle>Protection of metals and physical chemistry of surfaces</jtitle><stitle>Prot Met Phys Chem Surf</stitle><date>2022-06-01</date><risdate>2022</risdate><volume>58</volume><issue>3</issue><spage>434</spage><epage>440</epage><pages>434-440</pages><issn>2070-2051</issn><eissn>2070-206X</eissn><abstract>Based on the anodizing process of aluminum alloy with sulfuric acid (H
2
SO
4
) solution as electrolyte and reduced graphene oxide (rGO) as electrode material, the molecular structure model of the interaction between them was designed and constructed, and molecular dynamics (MD) simulation was performed. When the number of sulfuric acid and water molecules remained unchanged, by changing the structure ratio of oxygen-containing groups including the hydroxy (–OH), epoxy (–O–) and carboxyl (–COOH) groups of rGO, the influence of rGO structure on the interaction between them was discussed, and the nature of the interaction was revealed, which provides theoretical support for the research and development of cathode materials in aluminum anodic oxidation process. The calculation results showed that the interaction energies are all positive in the 7 rGO structures with different ratios of oxygen-containing groups, indicating that the interactions between particles are mutually repulsive. With the increase of the number of –OH, the interaction energy between rGO and H
2
SO
4
basically decreases, and the diffusion coefficient of H
2
SO
4
on the surface of rGO is generally similar to the change rule of the interaction energy. When the ratio of –OH, –O–, ‒COOH of rGO structure is 2 : 8 : 2, both the interaction energy and diffusion coefficient reach the maximum. From the analysis of the radial distribution functions, it can be seen that the O atoms of
/H
+
particles and the rGO surface tend to form bonding and non-bonding in the short and long range regions, respectively. The H and O atoms of water as well as the water molecules can not easily form chemical bonding with rGO sheet, while can form non-bonding, however, the non-bonding is not strong. And the formation of model system is mainly provided by the non-bond interaction. The order of bonding strength and the change of interaction energy with different rGO structures are basically the same.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S2070205122030248</doi><tpages>7</tpages></addata></record> |
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| identifier | ISSN: 2070-2051 |
| ispartof | Protection of metals and physical chemistry of surfaces, 2022-06, Vol.58 (3), p.434-440 |
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| language | eng |
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| subjects | Aluminum Aluminum base alloys Anodizing Atoms & subatomic particles Bonding strength Characterization and Evaluation of Materials Chemical bonds Chemistry and Materials Science Corrosion and Coatings Diffusion Diffusion coefficient Distribution functions Electrode materials Graphene Industrial Chemistry/Chemical Engineering Inorganic Chemistry Materials Science Mathematical analysis Metallic Materials Molecular dynamics Molecular structure Oxidation Oxygen Physicochemical Processes at the Interfaces R&D Radial distribution Research & development Sulfuric acid Tribology Water chemistry |
| title | Molecular Dynamics Simulation of the Interaction between Reduced Graphene Oxide and Sulfuric Acid |
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