Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study
In this paper, we elucidate the filler effect of the vitrimer nanocomposites in the atomistic aspect for the first time with the molecular dynamics (MD) simulations. The self-healing properties are compared between GO/vitrimer nanocomposites and pristine vitrimers by the self-healing simulation cont...
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| Veröffentlicht in: | Polymer (Guilford) 2020-10, Vol.206 (C), p.122862, Article 122862 |
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| creator | Park, Chanwook Kim, Geonwoo Jung, Jiwon Krishnakumar, Balaji Rana, Sravendra Yun, Gun Jin |
| description | In this paper, we elucidate the filler effect of the vitrimer nanocomposites in the atomistic aspect for the first time with the molecular dynamics (MD) simulations. The self-healing properties are compared between GO/vitrimer nanocomposites and pristine vitrimers by the self-healing simulation containing the bond exchange reaction algorithm. The results reveal that GO reduces the vitrimers’ Tg as well as the nanocomposites self-heal better than the vitrimers at all temperature ranges: temp. higher than Tg of both, temp. between the two Tg s, and temp. lower than Tg of both. Atomistic investigations demonstrate that the number of new disulfide bonds that emerged during the self-healing simulation increases in GO/vitrimer nanocomposites, which corroborates adding GO into the vitrimer stimulates the bond exchange reaction. Moreover, our simulation results imply that diverse nanofillers can be adopted for the same purpose.
[Display omitted]
•Bond exchange reaction of disulfide-type vitrimers is realized in molecular dynamics simulations.•Introducing graphene oxide into the vitrimer reduces the glass transition temperature.•Graphene oxide/vitrimer nanocomposites are better self-healed than vitrimers.•Results are validated from the bond count of new disulfide bonds created during the self-healing simulations. |
| doi_str_mv | 10.1016/j.polymer.2020.122862 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_osti_</sourceid><recordid>TN_cdi_osti_scitechconnect_2279693</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0032386120306893</els_id><sourcerecordid>2451418437</sourcerecordid><originalsourceid>FETCH-LOGICAL-c411t-17d3035954243cb0548a430d4944463fa0ba0a34659cb9331b42d0e7fd2d1ab33</originalsourceid><addsrcrecordid>eNqFUctOwzAQtBBIlMInIFlwTutXXlxQhcpDqsQFzpZjO62jxA52UtG_x1F657Srndnd2R0A7jFaYYSzdbPqXXvqtF8RRGKNkCIjF2CBi5wmhJT4EiwQoiShRYavwU0IDUKIpIQtQNjag7BSKxh0WycHLVpj97DXvna-mxDoarj3oj9oG_Nfo_T6aAZv4j5ohXXSdb0LZtDhCW5g51otx1Z4qE5WdEYGGEwXC4NxNubDqE634KoWbdB357gE36_br5f3ZPf59vGy2SWSYTwkOFcU0bRMGWFUVihlhWAUKVYyxjJaC1QJJCjL0lJWJaW4YkQhndeKKCwqSpfgYZ7rwmB4kFGjPEhnrZYDJyQvs3IiPc6k3rufUYeBN270NurihKWY4YLRPLLSmSW9C8HrmvfxA8KfOEZ8MoE3_GwCn0zgswmx73nu0_HOo4lolKGnfxs_qVDO_DPhD2Xek-Q</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2451418437</pqid></control><display><type>article</type><title>Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study</title><source>ScienceDirect Journals (5 years ago - present)</source><creator>Park, Chanwook ; Kim, Geonwoo ; Jung, Jiwon ; Krishnakumar, Balaji ; Rana, Sravendra ; Yun, Gun Jin</creator><creatorcontrib>Park, Chanwook ; Kim, Geonwoo ; Jung, Jiwon ; Krishnakumar, Balaji ; Rana, Sravendra ; Yun, Gun Jin</creatorcontrib><description>In this paper, we elucidate the filler effect of the vitrimer nanocomposites in the atomistic aspect for the first time with the molecular dynamics (MD) simulations. The self-healing properties are compared between GO/vitrimer nanocomposites and pristine vitrimers by the self-healing simulation containing the bond exchange reaction algorithm. The results reveal that GO reduces the vitrimers’ Tg as well as the nanocomposites self-heal better than the vitrimers at all temperature ranges: temp. higher than Tg of both, temp. between the two Tg s, and temp. lower than Tg of both. Atomistic investigations demonstrate that the number of new disulfide bonds that emerged during the self-healing simulation increases in GO/vitrimer nanocomposites, which corroborates adding GO into the vitrimer stimulates the bond exchange reaction. Moreover, our simulation results imply that diverse nanofillers can be adopted for the same purpose.
[Display omitted]
•Bond exchange reaction of disulfide-type vitrimers is realized in molecular dynamics simulations.•Introducing graphene oxide into the vitrimer reduces the glass transition temperature.•Graphene oxide/vitrimer nanocomposites are better self-healed than vitrimers.•Results are validated from the bond count of new disulfide bonds created during the self-healing simulations.</description><identifier>ISSN: 0032-3861</identifier><identifier>EISSN: 1873-2291</identifier><identifier>DOI: 10.1016/j.polymer.2020.122862</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Algorithms ; Disulfide bonds ; Exchanging ; Graphene ; Graphine oxide ; Molecular dynamics ; Nanocomposites ; Self-healing ; Simulation ; Vitrimer ; Vitrimers</subject><ispartof>Polymer (Guilford), 2020-10, Vol.206 (C), p.122862, Article 122862</ispartof><rights>2020 Elsevier Ltd</rights><rights>Copyright Elsevier BV Oct 7, 2020</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c411t-17d3035954243cb0548a430d4944463fa0ba0a34659cb9331b42d0e7fd2d1ab33</citedby><cites>FETCH-LOGICAL-c411t-17d3035954243cb0548a430d4944463fa0ba0a34659cb9331b42d0e7fd2d1ab33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.polymer.2020.122862$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,780,784,885,3549,27923,27924,45994</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/2279693$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Park, Chanwook</creatorcontrib><creatorcontrib>Kim, Geonwoo</creatorcontrib><creatorcontrib>Jung, Jiwon</creatorcontrib><creatorcontrib>Krishnakumar, Balaji</creatorcontrib><creatorcontrib>Rana, Sravendra</creatorcontrib><creatorcontrib>Yun, Gun Jin</creatorcontrib><title>Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study</title><title>Polymer (Guilford)</title><description>In this paper, we elucidate the filler effect of the vitrimer nanocomposites in the atomistic aspect for the first time with the molecular dynamics (MD) simulations. The self-healing properties are compared between GO/vitrimer nanocomposites and pristine vitrimers by the self-healing simulation containing the bond exchange reaction algorithm. The results reveal that GO reduces the vitrimers’ Tg as well as the nanocomposites self-heal better than the vitrimers at all temperature ranges: temp. higher than Tg of both, temp. between the two Tg s, and temp. lower than Tg of both. Atomistic investigations demonstrate that the number of new disulfide bonds that emerged during the self-healing simulation increases in GO/vitrimer nanocomposites, which corroborates adding GO into the vitrimer stimulates the bond exchange reaction. Moreover, our simulation results imply that diverse nanofillers can be adopted for the same purpose.
[Display omitted]
•Bond exchange reaction of disulfide-type vitrimers is realized in molecular dynamics simulations.•Introducing graphene oxide into the vitrimer reduces the glass transition temperature.•Graphene oxide/vitrimer nanocomposites are better self-healed than vitrimers.•Results are validated from the bond count of new disulfide bonds created during the self-healing simulations.</description><subject>Algorithms</subject><subject>Disulfide bonds</subject><subject>Exchanging</subject><subject>Graphene</subject><subject>Graphine oxide</subject><subject>Molecular dynamics</subject><subject>Nanocomposites</subject><subject>Self-healing</subject><subject>Simulation</subject><subject>Vitrimer</subject><subject>Vitrimers</subject><issn>0032-3861</issn><issn>1873-2291</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNqFUctOwzAQtBBIlMInIFlwTutXXlxQhcpDqsQFzpZjO62jxA52UtG_x1F657Srndnd2R0A7jFaYYSzdbPqXXvqtF8RRGKNkCIjF2CBi5wmhJT4EiwQoiShRYavwU0IDUKIpIQtQNjag7BSKxh0WycHLVpj97DXvna-mxDoarj3oj9oG_Nfo_T6aAZv4j5ohXXSdb0LZtDhCW5g51otx1Z4qE5WdEYGGEwXC4NxNubDqE634KoWbdB357gE36_br5f3ZPf59vGy2SWSYTwkOFcU0bRMGWFUVihlhWAUKVYyxjJaC1QJJCjL0lJWJaW4YkQhndeKKCwqSpfgYZ7rwmB4kFGjPEhnrZYDJyQvs3IiPc6k3rufUYeBN270NurihKWY4YLRPLLSmSW9C8HrmvfxA8KfOEZ8MoE3_GwCn0zgswmx73nu0_HOo4lolKGnfxs_qVDO_DPhD2Xek-Q</recordid><startdate>20201007</startdate><enddate>20201007</enddate><creator>Park, Chanwook</creator><creator>Kim, Geonwoo</creator><creator>Jung, Jiwon</creator><creator>Krishnakumar, Balaji</creator><creator>Rana, Sravendra</creator><creator>Yun, Gun Jin</creator><general>Elsevier Ltd</general><general>Elsevier BV</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7T7</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope><scope>OTOTI</scope></search><sort><creationdate>20201007</creationdate><title>Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study</title><author>Park, Chanwook ; Kim, Geonwoo ; Jung, Jiwon ; Krishnakumar, Balaji ; Rana, Sravendra ; Yun, Gun Jin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c411t-17d3035954243cb0548a430d4944463fa0ba0a34659cb9331b42d0e7fd2d1ab33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Algorithms</topic><topic>Disulfide bonds</topic><topic>Exchanging</topic><topic>Graphene</topic><topic>Graphine oxide</topic><topic>Molecular dynamics</topic><topic>Nanocomposites</topic><topic>Self-healing</topic><topic>Simulation</topic><topic>Vitrimer</topic><topic>Vitrimers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Park, Chanwook</creatorcontrib><creatorcontrib>Kim, Geonwoo</creatorcontrib><creatorcontrib>Jung, Jiwon</creatorcontrib><creatorcontrib>Krishnakumar, Balaji</creatorcontrib><creatorcontrib>Rana, Sravendra</creatorcontrib><creatorcontrib>Yun, Gun Jin</creatorcontrib><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>OSTI.GOV</collection><jtitle>Polymer (Guilford)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Park, Chanwook</au><au>Kim, Geonwoo</au><au>Jung, Jiwon</au><au>Krishnakumar, Balaji</au><au>Rana, Sravendra</au><au>Yun, Gun Jin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study</atitle><jtitle>Polymer (Guilford)</jtitle><date>2020-10-07</date><risdate>2020</risdate><volume>206</volume><issue>C</issue><spage>122862</spage><pages>122862-</pages><artnum>122862</artnum><issn>0032-3861</issn><eissn>1873-2291</eissn><abstract>In this paper, we elucidate the filler effect of the vitrimer nanocomposites in the atomistic aspect for the first time with the molecular dynamics (MD) simulations. The self-healing properties are compared between GO/vitrimer nanocomposites and pristine vitrimers by the self-healing simulation containing the bond exchange reaction algorithm. The results reveal that GO reduces the vitrimers’ Tg as well as the nanocomposites self-heal better than the vitrimers at all temperature ranges: temp. higher than Tg of both, temp. between the two Tg s, and temp. lower than Tg of both. Atomistic investigations demonstrate that the number of new disulfide bonds that emerged during the self-healing simulation increases in GO/vitrimer nanocomposites, which corroborates adding GO into the vitrimer stimulates the bond exchange reaction. Moreover, our simulation results imply that diverse nanofillers can be adopted for the same purpose.
[Display omitted]
•Bond exchange reaction of disulfide-type vitrimers is realized in molecular dynamics simulations.•Introducing graphene oxide into the vitrimer reduces the glass transition temperature.•Graphene oxide/vitrimer nanocomposites are better self-healed than vitrimers.•Results are validated from the bond count of new disulfide bonds created during the self-healing simulations.</abstract><cop>Kidlington</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.polymer.2020.122862</doi><oa>free_for_read</oa></addata></record> |
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| subjects | Algorithms Disulfide bonds Exchanging Graphene Graphine oxide Molecular dynamics Nanocomposites Self-healing Simulation Vitrimer Vitrimers |
| title | Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study |
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