Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study
Based on our previous studies on the modification of in-chain styrene butadiene rubber (SBR) using 3-mercaptopropionic acid as well as its composites filled with silica, we further constructed two types of models (amorphous and layered) to investigate the temperature dependence of the interfacial bo...
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| Veröffentlicht in: | RSC advances 2019-12, Vol.9 (68), p.462-471 |
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| creator | Luo, Yanlong Liu, Haobei Xiang, Bo Chen, Xianling Yang, Wei Luo, Zhenyang |
| description | Based on our previous studies on the modification of in-chain styrene butadiene rubber (SBR) using 3-mercaptopropionic acid as well as its composites filled with silica, we further constructed two types of models (amorphous and layered) to investigate the temperature dependence of the interfacial bonding characteristics of silica/SBR composites
via
molecular dynamics (MD) simulation. The competing effects of rubber-rubber interactions and filler-rubber interactions were identified, and the relationship between the competing effects and the temperature was determined. Besides this, the effect of temperature on the mobility and distribution of SBR chains on the surface of silica was investigated. It was found that the stronger the interfacial interactions, the less sensitive the motion of SBR chains to temperature. Finally, the number and length of hydrogen bonds as a function of temperature were analyzed. These simulated results deepened the understanding of interface temperature dependence of the silica/SBR composites and gave a molecular level explanation for the existence of an optimum modifier content (14.2 wt%) that is temperature independent.
Temperature dependence of the interface between silica and styrene butadiene rubber modified by 3-mercaptopropionic acid was investigated by molecular dynamics simulation. |
| doi_str_mv | 10.1039/c9ra08325a |
| format | Article |
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via
molecular dynamics (MD) simulation. The competing effects of rubber-rubber interactions and filler-rubber interactions were identified, and the relationship between the competing effects and the temperature was determined. Besides this, the effect of temperature on the mobility and distribution of SBR chains on the surface of silica was investigated. It was found that the stronger the interfacial interactions, the less sensitive the motion of SBR chains to temperature. Finally, the number and length of hydrogen bonds as a function of temperature were analyzed. These simulated results deepened the understanding of interface temperature dependence of the silica/SBR composites and gave a molecular level explanation for the existence of an optimum modifier content (14.2 wt%) that is temperature independent.
Temperature dependence of the interface between silica and styrene butadiene rubber modified by 3-mercaptopropionic acid was investigated by molecular dynamics simulation.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/c9ra08325a</identifier><identifier>PMID: 35541406</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Butadiene ; Chains ; Chemistry ; Computer simulation ; Glass transition temperature ; Hydrogen bonds ; Interfacial bonding ; Molecular dynamics ; Polymer matrix composites ; Rubber ; Silicon dioxide ; Styrenes ; Temperature ; Temperature dependence ; Temperature effects</subject><ispartof>RSC advances, 2019-12, Vol.9 (68), p.462-471</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2019</rights><rights>This journal is © The Royal Society of Chemistry 2019 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c454t-84f786c55a1d21d318a15d99261fee9a541102e06b46d1fc5e15c9f720eaeed63</citedby><cites>FETCH-LOGICAL-c454t-84f786c55a1d21d318a15d99261fee9a541102e06b46d1fc5e15c9f720eaeed63</cites><orcidid>0000-0001-5063-2856 ; 0000-0002-7765-7911</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9076183/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC9076183/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27903,27904,53770,53772</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35541406$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Luo, Yanlong</creatorcontrib><creatorcontrib>Liu, Haobei</creatorcontrib><creatorcontrib>Xiang, Bo</creatorcontrib><creatorcontrib>Chen, Xianling</creatorcontrib><creatorcontrib>Yang, Wei</creatorcontrib><creatorcontrib>Luo, Zhenyang</creatorcontrib><title>Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><description>Based on our previous studies on the modification of in-chain styrene butadiene rubber (SBR) using 3-mercaptopropionic acid as well as its composites filled with silica, we further constructed two types of models (amorphous and layered) to investigate the temperature dependence of the interfacial bonding characteristics of silica/SBR composites
via
molecular dynamics (MD) simulation. The competing effects of rubber-rubber interactions and filler-rubber interactions were identified, and the relationship between the competing effects and the temperature was determined. Besides this, the effect of temperature on the mobility and distribution of SBR chains on the surface of silica was investigated. It was found that the stronger the interfacial interactions, the less sensitive the motion of SBR chains to temperature. Finally, the number and length of hydrogen bonds as a function of temperature were analyzed. These simulated results deepened the understanding of interface temperature dependence of the silica/SBR composites and gave a molecular level explanation for the existence of an optimum modifier content (14.2 wt%) that is temperature independent.
Temperature dependence of the interface between silica and styrene butadiene rubber modified by 3-mercaptopropionic acid was investigated by molecular dynamics simulation.</description><subject>Butadiene</subject><subject>Chains</subject><subject>Chemistry</subject><subject>Computer simulation</subject><subject>Glass transition temperature</subject><subject>Hydrogen bonds</subject><subject>Interfacial bonding</subject><subject>Molecular dynamics</subject><subject>Polymer matrix composites</subject><subject>Rubber</subject><subject>Silicon dioxide</subject><subject>Styrenes</subject><subject>Temperature</subject><subject>Temperature dependence</subject><subject>Temperature effects</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp9kk-LFDEQxRtR3GXdi3cl4kWEcZN0J93ZgzAM_oMFQdZzqE6qd7J0J22SFuaL-HnNOOu4ejCXFPV-POpRVVVPGX3DaK0ujIpAu5oLeFCdctrIFadSPbxXn1TnKd3S8qRgXLLH1UktRMMaKk-rH9c4zRghLxGJxRm9RW-QhIHkLRLnM8YBjIOR9MFb52-I2UIEU_ouZWfSHk1udAYuUt5F9Ej6JYN1-youfY-RmDDNIbmM6ZIAmcKIZhkhErvzMO09kptKI7vgScqL3T2pHg0wJjy_-8-qr-_fXW8-rq4-f_i0WV-tTCOavOqaoe2kEQKY5czWrAMmrFIl5YCooKRklCOVfSMtG4xAJowaWk4REK2sz6q3B9956Se0Bn2OMOo5ugniTgdw-m_Fu62-Cd-1oq1kXV0MXt0ZxPBtwZT15JLBcQSPYUmaS8lF09K6LejLf9DbsERf4mlecy5rrpgq1OsDZWJIKeJwHIZRvd-43qgv618bXxf4-f3xj-jv_Rbg2QGIyRzVPydT9Bf_0_Vsh_onIyzAGQ</recordid><startdate>20191203</startdate><enddate>20191203</enddate><creator>Luo, Yanlong</creator><creator>Liu, Haobei</creator><creator>Xiang, Bo</creator><creator>Chen, Xianling</creator><creator>Yang, Wei</creator><creator>Luo, Zhenyang</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-5063-2856</orcidid><orcidid>https://orcid.org/0000-0002-7765-7911</orcidid></search><sort><creationdate>20191203</creationdate><title>Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study</title><author>Luo, Yanlong ; Liu, Haobei ; Xiang, Bo ; Chen, Xianling ; Yang, Wei ; Luo, Zhenyang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c454t-84f786c55a1d21d318a15d99261fee9a541102e06b46d1fc5e15c9f720eaeed63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Butadiene</topic><topic>Chains</topic><topic>Chemistry</topic><topic>Computer simulation</topic><topic>Glass transition temperature</topic><topic>Hydrogen bonds</topic><topic>Interfacial bonding</topic><topic>Molecular dynamics</topic><topic>Polymer matrix composites</topic><topic>Rubber</topic><topic>Silicon dioxide</topic><topic>Styrenes</topic><topic>Temperature</topic><topic>Temperature dependence</topic><topic>Temperature effects</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Luo, Yanlong</creatorcontrib><creatorcontrib>Liu, Haobei</creatorcontrib><creatorcontrib>Xiang, Bo</creatorcontrib><creatorcontrib>Chen, Xianling</creatorcontrib><creatorcontrib>Yang, Wei</creatorcontrib><creatorcontrib>Luo, Zhenyang</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Luo, Yanlong</au><au>Liu, Haobei</au><au>Xiang, Bo</au><au>Chen, Xianling</au><au>Yang, Wei</au><au>Luo, Zhenyang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2019-12-03</date><risdate>2019</risdate><volume>9</volume><issue>68</issue><spage>462</spage><epage>471</epage><pages>462-471</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>Based on our previous studies on the modification of in-chain styrene butadiene rubber (SBR) using 3-mercaptopropionic acid as well as its composites filled with silica, we further constructed two types of models (amorphous and layered) to investigate the temperature dependence of the interfacial bonding characteristics of silica/SBR composites
via
molecular dynamics (MD) simulation. The competing effects of rubber-rubber interactions and filler-rubber interactions were identified, and the relationship between the competing effects and the temperature was determined. Besides this, the effect of temperature on the mobility and distribution of SBR chains on the surface of silica was investigated. It was found that the stronger the interfacial interactions, the less sensitive the motion of SBR chains to temperature. Finally, the number and length of hydrogen bonds as a function of temperature were analyzed. These simulated results deepened the understanding of interface temperature dependence of the silica/SBR composites and gave a molecular level explanation for the existence of an optimum modifier content (14.2 wt%) that is temperature independent.
Temperature dependence of the interface between silica and styrene butadiene rubber modified by 3-mercaptopropionic acid was investigated by molecular dynamics simulation.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35541406</pmid><doi>10.1039/c9ra08325a</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0001-5063-2856</orcidid><orcidid>https://orcid.org/0000-0002-7765-7911</orcidid><oa>free_for_read</oa></addata></record> |
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| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central Open Access; PubMed Central |
| subjects | Butadiene Chains Chemistry Computer simulation Glass transition temperature Hydrogen bonds Interfacial bonding Molecular dynamics Polymer matrix composites Rubber Silicon dioxide Styrenes Temperature Temperature dependence Temperature effects |
| title | Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study |
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