Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites
In this study, molecular dynamics (MD) method was used to systematically investigate the effects of grain boundaries (GBs), degree of cure and temperature on the mechanical properties and thermal stability of epoxy/graphene composites. Uniaxial tensile simulations were performed for pristine graphen...
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| Veröffentlicht in: | Polymer composites 2024-03, Vol.45 (4), p.3406-3421 |
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| creator | Ding, Qiuyue Ding, Ning Chen, Xiangfeng Guo, Wenyue Zaïri, Fahmi |
| description | In this study, molecular dynamics (MD) method was used to systematically investigate the effects of grain boundaries (GBs), degree of cure and temperature on the mechanical properties and thermal stability of epoxy/graphene composites. Uniaxial tensile simulations were performed for pristine graphene and graphene containing GBs reinforced epoxy composites with different degrees of cure. Results show that the yield strength and Young's modulus of epoxy/graphene composites increase with the degree of cure. The behind mechanisms can be attributed to the stronger bonding interaction between epoxy chains. The mechanical properties of epoxy/graphene composites with high degree of cure are more sensitive to GB types. The glass transition temperature (Tg) of pristine graphene and graphene containing GBs reinforced epoxy composites presents an increasing trend with the degree of cure. The introduction of GBs can enhance the Tg of epoxy/graphene composites because of the appropriate wrinkles of GBs in graphene sheets helping to block the slippage of epoxy chains. The MD predicted results of Tg are in good agreement with existing experimental data and the DiBenedetto relationship can be applied using the MD parameters. Both yield strength and Young's modulus of epoxy/graphene composites decrease with temperature, which is mainly due to the weak interface interactions at high temperature and the sufficient energy of atoms at high temperature to overcome the energy barrier. GBs present diverse effects on the yield strength and Young's modulus at different temperatures. This work provides a theoretical basis for the application of epoxy composites reinforced with graphene containing GBs under different conditions.
Highlights
The thermomechanical properties of epoxy/graphene composites are studied.
The coupling effects of GBs, cure degree, and temperature are evidenced.
The existence of GBs can improve the Tg of epoxy/graphene composites.
MD predicted Tg agrees well with experimental data using the WLF relationship.
The coupling effects of GBs, cure degree and temperature on the mechanical properties and thermal stability of epoxy/graphene composites. |
| doi_str_mv | 10.1002/pc.27998 |
| format | Article |
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Highlights
The thermomechanical properties of epoxy/graphene composites are studied.
The coupling effects of GBs, cure degree, and temperature are evidenced.
The existence of GBs can improve the Tg of epoxy/graphene composites.
MD predicted Tg agrees well with experimental data using the WLF relationship.
The coupling effects of GBs, cure degree and temperature on the mechanical properties and thermal stability of epoxy/graphene composites.</description><identifier>ISSN: 0272-8397</identifier><identifier>EISSN: 1548-0569</identifier><identifier>DOI: 10.1002/pc.27998</identifier><language>eng</language><publisher>Hoboken, USA: John Wiley & Sons, Inc</publisher><subject>Bonding strength ; Composite materials ; degree of cure ; Engineering Sciences ; epoxy/graphene composites ; Glass transition temperature ; Grain boundaries ; grain boundary ; Graphene ; High temperature ; Mechanical properties ; Modulus of elasticity ; Molecular dynamics ; Thermal stability ; Thermomechanical properties ; Yield strength ; Yield stress</subject><ispartof>Polymer composites, 2024-03, Vol.45 (4), p.3406-3421</ispartof><rights>2023 Society of Plastics Engineers.</rights><rights>2024 Society of Plastics Engineers</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3278-33de18f63156d57fd6a25be9b0c39478d2b80e3c0e756ade789f7e217ff13a9a3</citedby><cites>FETCH-LOGICAL-c3278-33de18f63156d57fd6a25be9b0c39478d2b80e3c0e756ade789f7e217ff13a9a3</cites><orcidid>0000-0002-2064-4984</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fpc.27998$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fpc.27998$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,780,784,885,1417,27924,27925,45574,45575</link.rule.ids><backlink>$$Uhttps://hal.science/hal-04634006$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Ding, Qiuyue</creatorcontrib><creatorcontrib>Ding, Ning</creatorcontrib><creatorcontrib>Chen, Xiangfeng</creatorcontrib><creatorcontrib>Guo, Wenyue</creatorcontrib><creatorcontrib>Zaïri, Fahmi</creatorcontrib><title>Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites</title><title>Polymer composites</title><description>In this study, molecular dynamics (MD) method was used to systematically investigate the effects of grain boundaries (GBs), degree of cure and temperature on the mechanical properties and thermal stability of epoxy/graphene composites. Uniaxial tensile simulations were performed for pristine graphene and graphene containing GBs reinforced epoxy composites with different degrees of cure. Results show that the yield strength and Young's modulus of epoxy/graphene composites increase with the degree of cure. The behind mechanisms can be attributed to the stronger bonding interaction between epoxy chains. The mechanical properties of epoxy/graphene composites with high degree of cure are more sensitive to GB types. The glass transition temperature (Tg) of pristine graphene and graphene containing GBs reinforced epoxy composites presents an increasing trend with the degree of cure. The introduction of GBs can enhance the Tg of epoxy/graphene composites because of the appropriate wrinkles of GBs in graphene sheets helping to block the slippage of epoxy chains. The MD predicted results of Tg are in good agreement with existing experimental data and the DiBenedetto relationship can be applied using the MD parameters. Both yield strength and Young's modulus of epoxy/graphene composites decrease with temperature, which is mainly due to the weak interface interactions at high temperature and the sufficient energy of atoms at high temperature to overcome the energy barrier. GBs present diverse effects on the yield strength and Young's modulus at different temperatures. This work provides a theoretical basis for the application of epoxy composites reinforced with graphene containing GBs under different conditions.
Highlights
The thermomechanical properties of epoxy/graphene composites are studied.
The coupling effects of GBs, cure degree, and temperature are evidenced.
The existence of GBs can improve the Tg of epoxy/graphene composites.
MD predicted Tg agrees well with experimental data using the WLF relationship.
The coupling effects of GBs, cure degree and temperature on the mechanical properties and thermal stability of epoxy/graphene composites.</description><subject>Bonding strength</subject><subject>Composite materials</subject><subject>degree of cure</subject><subject>Engineering Sciences</subject><subject>epoxy/graphene composites</subject><subject>Glass transition temperature</subject><subject>Grain boundaries</subject><subject>grain boundary</subject><subject>Graphene</subject><subject>High temperature</subject><subject>Mechanical properties</subject><subject>Modulus of elasticity</subject><subject>Molecular dynamics</subject><subject>Thermal stability</subject><subject>Thermomechanical properties</subject><subject>Yield strength</subject><subject>Yield stress</subject><issn>0272-8397</issn><issn>1548-0569</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp10E1LAzEQBuAgCtYq-BMCXhTcmo9uPo5SqhUKetBzSLMTu9LdrMlW7b83dcWbhyEwPHmZGYTOKZlQQthN5yZMaq0O0IiWU1WQUuhDNCJMskJxLY_RSUpvWVIh-Ai9z70H1-Pg8Wu0dYtXYdtWNtaQrrHbRrjGtq1wD00H0fa5gUOL-zXsKzahAbe2be3sBncxZNPnn_s06MLX7iZndmtoAbvQdCHVPaRTdOTtJsHZ7ztGL3fz59miWD7eP8xul4XjTKqC8wqo8oLTUlSl9JWwrFyBXhHH9VSqiq0UAe4IyFLYCqTSXgKj0nvKrbZ8jK6G3LXdmC7WjY07E2xtFrdLs--RqeBTQsQHzfZisHmH9y2k3ryFbWzzeIZpzrliohRZXQ7KxZBSBP8XS4nZH990zvwcP9NioJ_1Bnb_OvM0G_w3RhaFug</recordid><startdate>20240310</startdate><enddate>20240310</enddate><creator>Ding, Qiuyue</creator><creator>Ding, Ning</creator><creator>Chen, Xiangfeng</creator><creator>Guo, Wenyue</creator><creator>Zaïri, Fahmi</creator><general>John Wiley & Sons, Inc</general><general>Blackwell Publishing Ltd</general><general>Wiley</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0002-2064-4984</orcidid></search><sort><creationdate>20240310</creationdate><title>Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites</title><author>Ding, Qiuyue ; Ding, Ning ; Chen, Xiangfeng ; Guo, Wenyue ; Zaïri, Fahmi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3278-33de18f63156d57fd6a25be9b0c39478d2b80e3c0e756ade789f7e217ff13a9a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Bonding strength</topic><topic>Composite materials</topic><topic>degree of cure</topic><topic>Engineering Sciences</topic><topic>epoxy/graphene composites</topic><topic>Glass transition temperature</topic><topic>Grain boundaries</topic><topic>grain boundary</topic><topic>Graphene</topic><topic>High temperature</topic><topic>Mechanical properties</topic><topic>Modulus of elasticity</topic><topic>Molecular dynamics</topic><topic>Thermal stability</topic><topic>Thermomechanical properties</topic><topic>Yield strength</topic><topic>Yield stress</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ding, Qiuyue</creatorcontrib><creatorcontrib>Ding, Ning</creatorcontrib><creatorcontrib>Chen, Xiangfeng</creatorcontrib><creatorcontrib>Guo, Wenyue</creatorcontrib><creatorcontrib>Zaïri, Fahmi</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Polymer composites</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ding, Qiuyue</au><au>Ding, Ning</au><au>Chen, Xiangfeng</au><au>Guo, Wenyue</au><au>Zaïri, Fahmi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites</atitle><jtitle>Polymer composites</jtitle><date>2024-03-10</date><risdate>2024</risdate><volume>45</volume><issue>4</issue><spage>3406</spage><epage>3421</epage><pages>3406-3421</pages><issn>0272-8397</issn><eissn>1548-0569</eissn><abstract>In this study, molecular dynamics (MD) method was used to systematically investigate the effects of grain boundaries (GBs), degree of cure and temperature on the mechanical properties and thermal stability of epoxy/graphene composites. Uniaxial tensile simulations were performed for pristine graphene and graphene containing GBs reinforced epoxy composites with different degrees of cure. Results show that the yield strength and Young's modulus of epoxy/graphene composites increase with the degree of cure. The behind mechanisms can be attributed to the stronger bonding interaction between epoxy chains. The mechanical properties of epoxy/graphene composites with high degree of cure are more sensitive to GB types. The glass transition temperature (Tg) of pristine graphene and graphene containing GBs reinforced epoxy composites presents an increasing trend with the degree of cure. The introduction of GBs can enhance the Tg of epoxy/graphene composites because of the appropriate wrinkles of GBs in graphene sheets helping to block the slippage of epoxy chains. The MD predicted results of Tg are in good agreement with existing experimental data and the DiBenedetto relationship can be applied using the MD parameters. Both yield strength and Young's modulus of epoxy/graphene composites decrease with temperature, which is mainly due to the weak interface interactions at high temperature and the sufficient energy of atoms at high temperature to overcome the energy barrier. GBs present diverse effects on the yield strength and Young's modulus at different temperatures. This work provides a theoretical basis for the application of epoxy composites reinforced with graphene containing GBs under different conditions.
Highlights
The thermomechanical properties of epoxy/graphene composites are studied.
The coupling effects of GBs, cure degree, and temperature are evidenced.
The existence of GBs can improve the Tg of epoxy/graphene composites.
MD predicted Tg agrees well with experimental data using the WLF relationship.
The coupling effects of GBs, cure degree and temperature on the mechanical properties and thermal stability of epoxy/graphene composites.</abstract><cop>Hoboken, USA</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/pc.27998</doi><tpages>16</tpages><orcidid>https://orcid.org/0000-0002-2064-4984</orcidid></addata></record> |
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| subjects | Bonding strength Composite materials degree of cure Engineering Sciences epoxy/graphene composites Glass transition temperature Grain boundaries grain boundary Graphene High temperature Mechanical properties Modulus of elasticity Molecular dynamics Thermal stability Thermomechanical properties Yield strength Yield stress |
| title | Effect of grain boundaries, cure, and temperature on the thermomechanical properties of epoxy/graphene composites |
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