Wettability of graphene oxide functionalized with N -alkylamines: a molecular dynamics study
The wettability of graphene oxide functionalized with -alkylamines was studied by molecular dynamics simulations. Six different -alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the -alkylamines and epoxy functional groups of graph...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2022-05, Vol.24 (18), p.11412-11419 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Muñoz-Rugeles, Leonardo Arenas-Blanco, Brayan Alberto Del Campo, Jorge M Mejía-Ospino, Enrique |
| description | The wettability of graphene oxide functionalized with
-alkylamines was studied by molecular dynamics simulations. Six different
-alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the
-alkylamines and epoxy functional groups of graphene oxide was considered to generate the atomistic models. Water contact angles increased with both the alkyl chain length and substitution degree. The Wenzel model was used to access the effect of both the surface roughness and alkyl chain length on wettability. The results indicated that functionalization introduces an important increase of surface roughness but its effect on wettability is countered by the alkyl chain length. |
| doi_str_mv | 10.1039/d2cp00292b |
| format | Article |
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-alkylamines was studied by molecular dynamics simulations. Six different
-alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the
-alkylamines and epoxy functional groups of graphene oxide was considered to generate the atomistic models. Water contact angles increased with both the alkyl chain length and substitution degree. The Wenzel model was used to access the effect of both the surface roughness and alkyl chain length on wettability. The results indicated that functionalization introduces an important increase of surface roughness but its effect on wettability is countered by the alkyl chain length.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d2cp00292b</identifier><identifier>PMID: 35504048</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Alkylamines ; Chains ; Contact angle ; Functional groups ; Graphene ; Molecular dynamics ; Reaction mechanisms ; Ring opening ; Substitution reactions ; Surface roughness ; Wettability</subject><ispartof>Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (18), p.11412-11419</ispartof><rights>Copyright Royal Society of Chemistry 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c315t-b34e49f79940e575db713e34fbb075d5c66bb7838a2d77e8c4db73107615de893</citedby><cites>FETCH-LOGICAL-c315t-b34e49f79940e575db713e34fbb075d5c66bb7838a2d77e8c4db73107615de893</cites><orcidid>0000-0002-8968-9267 ; 0000-0002-4195-3487 ; 0000-0001-9599-7891</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,778,782,27907,27908</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35504048$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Muñoz-Rugeles, Leonardo</creatorcontrib><creatorcontrib>Arenas-Blanco, Brayan Alberto</creatorcontrib><creatorcontrib>Del Campo, Jorge M</creatorcontrib><creatorcontrib>Mejía-Ospino, Enrique</creatorcontrib><title>Wettability of graphene oxide functionalized with N -alkylamines: a molecular dynamics study</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>The wettability of graphene oxide functionalized with
-alkylamines was studied by molecular dynamics simulations. Six different
-alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the
-alkylamines and epoxy functional groups of graphene oxide was considered to generate the atomistic models. Water contact angles increased with both the alkyl chain length and substitution degree. The Wenzel model was used to access the effect of both the surface roughness and alkyl chain length on wettability. The results indicated that functionalization introduces an important increase of surface roughness but its effect on wettability is countered by the alkyl chain length.</description><subject>Alkylamines</subject><subject>Chains</subject><subject>Contact angle</subject><subject>Functional groups</subject><subject>Graphene</subject><subject>Molecular dynamics</subject><subject>Reaction mechanisms</subject><subject>Ring opening</subject><subject>Substitution reactions</subject><subject>Surface roughness</subject><subject>Wettability</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNpd0MlKxTAUBuAgitdp4wNIwI0I1aRJmsadXkcQdaG4EUqGU42m7bVp0fr09jotXJ2BjwPnR2iTkj1KmNp3qZ0RkqrULKAVyjOWKJLzxb9eZhO0GuMzIYQKypbRhAlBOOH5Cnq4h67TxgffDbgp8WOrZ09QA27evQNc9rXtfFPr4D_A4TffPeErnOjwMgRd-RriAda4agLYPugWu6Ee1zbi2PVuWEdLpQ4RNn7qGro7PbmdnieX12cX08PLxDIqusQwDlyVUilOQEjhjKQMGC-NIeMkbJYZI3OW69RJCbnlo2B0_IsKB7lia2jn--6sbV57iF1R-WghBF1D08cizYTKiOA5Gen2P_rc9O3431xlVEkpCRvV7reybRNjC2Uxa32l26GgpJhnXhyn05uvzI9GvPVzsjcVuD_6GzL7BPGae8M</recordid><startdate>20220511</startdate><enddate>20220511</enddate><creator>Muñoz-Rugeles, Leonardo</creator><creator>Arenas-Blanco, Brayan Alberto</creator><creator>Del Campo, Jorge M</creator><creator>Mejía-Ospino, Enrique</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-8968-9267</orcidid><orcidid>https://orcid.org/0000-0002-4195-3487</orcidid><orcidid>https://orcid.org/0000-0001-9599-7891</orcidid></search><sort><creationdate>20220511</creationdate><title>Wettability of graphene oxide functionalized with N -alkylamines: a molecular dynamics study</title><author>Muñoz-Rugeles, Leonardo ; Arenas-Blanco, Brayan Alberto ; Del Campo, Jorge M ; Mejía-Ospino, Enrique</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c315t-b34e49f79940e575db713e34fbb075d5c66bb7838a2d77e8c4db73107615de893</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Alkylamines</topic><topic>Chains</topic><topic>Contact angle</topic><topic>Functional groups</topic><topic>Graphene</topic><topic>Molecular dynamics</topic><topic>Reaction mechanisms</topic><topic>Ring opening</topic><topic>Substitution reactions</topic><topic>Surface roughness</topic><topic>Wettability</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Muñoz-Rugeles, Leonardo</creatorcontrib><creatorcontrib>Arenas-Blanco, Brayan Alberto</creatorcontrib><creatorcontrib>Del Campo, Jorge M</creatorcontrib><creatorcontrib>Mejía-Ospino, Enrique</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Muñoz-Rugeles, Leonardo</au><au>Arenas-Blanco, Brayan Alberto</au><au>Del Campo, Jorge M</au><au>Mejía-Ospino, Enrique</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Wettability of graphene oxide functionalized with N -alkylamines: a molecular dynamics study</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2022-05-11</date><risdate>2022</risdate><volume>24</volume><issue>18</issue><spage>11412</spage><epage>11419</epage><pages>11412-11419</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The wettability of graphene oxide functionalized with
-alkylamines was studied by molecular dynamics simulations. Six different
-alkylamines and two functionalization degrees were reviewed. The nucleophilic ring-opening reaction mechanism between the
-alkylamines and epoxy functional groups of graphene oxide was considered to generate the atomistic models. Water contact angles increased with both the alkyl chain length and substitution degree. The Wenzel model was used to access the effect of both the surface roughness and alkyl chain length on wettability. The results indicated that functionalization introduces an important increase of surface roughness but its effect on wettability is countered by the alkyl chain length.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35504048</pmid><doi>10.1039/d2cp00292b</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-8968-9267</orcidid><orcidid>https://orcid.org/0000-0002-4195-3487</orcidid><orcidid>https://orcid.org/0000-0001-9599-7891</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (18), p.11412-11419 |
| issn | 1463-9076 1463-9084 |
| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Alkylamines Chains Contact angle Functional groups Graphene Molecular dynamics Reaction mechanisms Ring opening Substitution reactions Surface roughness Wettability |
| title | Wettability of graphene oxide functionalized with N -alkylamines: a molecular dynamics study |
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