At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation
Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict Tg also show...
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| Veröffentlicht in: | Macromolecular theory and simulations 2014-07, Vol.23 (6), p.369-372 |
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| container_end_page | 372 |
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| container_issue | 6 |
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| container_title | Macromolecular theory and simulations |
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| creator | Baggott, Alex Bass, Joanne R. Hall, Stephen A. Hamerton, Ian Howlin, Brendan J. Mooring, Lyndsey Sparks, David |
| description | Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.
The thermal degradation temperatures (Td) of a crosslinked cyanurate polymer and a nanocomposite of this containing 5 wt% of covalently bound trisilanolphenol POSS are predicted from molecular modeling and molecular dynamics simulations. The predicted Td values are in agreement with experimentally determined values despite conventional molecular dynamics simulation being unable to model bond breaking events. |
| doi_str_mv | 10.1002/mats.201300141 |
| format | Article |
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The thermal degradation temperatures (Td) of a crosslinked cyanurate polymer and a nanocomposite of this containing 5 wt% of covalently bound trisilanolphenol POSS are predicted from molecular modeling and molecular dynamics simulations. The predicted Td values are in agreement with experimentally determined values despite conventional molecular dynamics simulation being unable to model bond breaking events.</description><identifier>ISSN: 1022-1344</identifier><identifier>EISSN: 1521-3919</identifier><identifier>DOI: 10.1002/mats.201300141</identifier><language>eng</language><publisher>Weinheim: Blackwell Publishing Ltd</publisher><subject>Bonding ; Computer simulation ; Cyanates ; cyanurates ; Density ; Esters ; Mathematical models ; Molecular dynamics ; molecular simulation ; Nanocomposites ; Simulation ; Thermal degradation</subject><ispartof>Macromolecular theory and simulations, 2014-07, Vol.23 (6), p.369-372</ispartof><rights>2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3881-3c94563de1b4de88594a17aed1870b2fb792a623b00f4ab78912e582d2a4d0d03</citedby><cites>FETCH-LOGICAL-c3881-3c94563de1b4de88594a17aed1870b2fb792a623b00f4ab78912e582d2a4d0d03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fmats.201300141$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fmats.201300141$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids></links><search><creatorcontrib>Baggott, Alex</creatorcontrib><creatorcontrib>Bass, Joanne R.</creatorcontrib><creatorcontrib>Hall, Stephen A.</creatorcontrib><creatorcontrib>Hamerton, Ian</creatorcontrib><creatorcontrib>Howlin, Brendan J.</creatorcontrib><creatorcontrib>Mooring, Lyndsey</creatorcontrib><creatorcontrib>Sparks, David</creatorcontrib><title>At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation</title><title>Macromolecular theory and simulations</title><addtitle>Macromol. Theory Simul</addtitle><description>Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.
The thermal degradation temperatures (Td) of a crosslinked cyanurate polymer and a nanocomposite of this containing 5 wt% of covalently bound trisilanolphenol POSS are predicted from molecular modeling and molecular dynamics simulations. The predicted Td values are in agreement with experimentally determined values despite conventional molecular dynamics simulation being unable to model bond breaking events.</description><subject>Bonding</subject><subject>Computer simulation</subject><subject>Cyanates</subject><subject>cyanurates</subject><subject>Density</subject><subject>Esters</subject><subject>Mathematical models</subject><subject>Molecular dynamics</subject><subject>molecular simulation</subject><subject>Nanocomposites</subject><subject>Simulation</subject><subject>Thermal degradation</subject><issn>1022-1344</issn><issn>1521-3919</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqFkU1vEzEQhlcIpJbCteeRuHDZYHs_zS1NSoOUBEpSIXGxZtezjcvuOtgOJX-FX8uGoKri0pPn8Dwznnmj6JyzEWdMvOsw-JFgPGGMp_xZdMozweNEcvl8qJkQMU_S9CR66f0dY0zKQpxGv8cBwoZgbjoTPNgGVqbbtRiM7d_DGJZ0DwsKG6shWPjsSJs6wHpDrsMWpnTrUP-F4YI2-NNYB6aHyR57DASXPpDzgL2GJfa2tt3WehPIw403_S0sbEv1MM3BdN9jZ2r_aPyr6EWDrafX_96z6ObD5Xoyi-efrj5OxvO4TspyWLCWaZYnmniVairLTKbICyTNy4JVoqkKKTAXScVYk2JVlJILykqhBaaaaZacRW-PfbfO_tiRD6ozvqa2xZ7sziueF4VMRZ4f0Df_oXd25_rhdwOVM14OV5YDNTpStbPeO2rU1pkO3V5xpg5RqUNU6iGqQZBH4d60tH-CVovxevXYjY-uGW7968FF913lRVJk6uvySq2uZ-XFt9kXNU3-AC3iqDw</recordid><startdate>201407</startdate><enddate>201407</enddate><creator>Baggott, Alex</creator><creator>Bass, Joanne R.</creator><creator>Hall, Stephen A.</creator><creator>Hamerton, Ian</creator><creator>Howlin, Brendan J.</creator><creator>Mooring, Lyndsey</creator><creator>Sparks, David</creator><general>Blackwell Publishing Ltd</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>7SC</scope><scope>7U5</scope><scope>FR3</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>201407</creationdate><title>At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation</title><author>Baggott, Alex ; Bass, Joanne R. ; Hall, Stephen A. ; Hamerton, Ian ; Howlin, Brendan J. ; Mooring, Lyndsey ; Sparks, David</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3881-3c94563de1b4de88594a17aed1870b2fb792a623b00f4ab78912e582d2a4d0d03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Bonding</topic><topic>Computer simulation</topic><topic>Cyanates</topic><topic>cyanurates</topic><topic>Density</topic><topic>Esters</topic><topic>Mathematical models</topic><topic>Molecular dynamics</topic><topic>molecular simulation</topic><topic>Nanocomposites</topic><topic>Simulation</topic><topic>Thermal degradation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Baggott, Alex</creatorcontrib><creatorcontrib>Bass, Joanne R.</creatorcontrib><creatorcontrib>Hall, Stephen A.</creatorcontrib><creatorcontrib>Hamerton, Ian</creatorcontrib><creatorcontrib>Howlin, Brendan J.</creatorcontrib><creatorcontrib>Mooring, Lyndsey</creatorcontrib><creatorcontrib>Sparks, David</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Computer and Information Systems Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Engineering Research Database</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><jtitle>Macromolecular theory and simulations</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Baggott, Alex</au><au>Bass, Joanne R.</au><au>Hall, Stephen A.</au><au>Hamerton, Ian</au><au>Howlin, Brendan J.</au><au>Mooring, Lyndsey</au><au>Sparks, David</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation</atitle><jtitle>Macromolecular theory and simulations</jtitle><addtitle>Macromol. Theory Simul</addtitle><date>2014-07</date><risdate>2014</risdate><volume>23</volume><issue>6</issue><spage>369</spage><epage>372</epage><pages>369-372</pages><issn>1022-1344</issn><eissn>1521-3919</eissn><abstract>Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.
The thermal degradation temperatures (Td) of a crosslinked cyanurate polymer and a nanocomposite of this containing 5 wt% of covalently bound trisilanolphenol POSS are predicted from molecular modeling and molecular dynamics simulations. The predicted Td values are in agreement with experimentally determined values despite conventional molecular dynamics simulation being unable to model bond breaking events.</abstract><cop>Weinheim</cop><pub>Blackwell Publishing Ltd</pub><doi>10.1002/mats.201300141</doi><tpages>4</tpages></addata></record> |
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| subjects | Bonding Computer simulation Cyanates cyanurates Density Esters Mathematical models Molecular dynamics molecular simulation Nanocomposites Simulation Thermal degradation |
| title | At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation |
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