Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation
The interface between nanofillers and matrix plays a key role in determining the properties of nanocomposites, but the interfacial characteristics of nanocomposites such as molecular structure and interaction strength are not fully understood yet. In this work, the interfacial features of a typical...
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MDPI AG
2019-07-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/9/14/2832 |
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| author | Jiacai Li Jiming Chen Mingxiao Zhu Henggao Song Hongyu Zhang |
| author_facet | Jiacai Li Jiming Chen Mingxiao Zhu Henggao Song Hongyu Zhang |
| author_sort | Jiacai Li |
| collection | DOAJ |
| description | The interface between nanofillers and matrix plays a key role in determining the properties of nanocomposites, but the interfacial characteristics of nanocomposites such as molecular structure and interaction strength are not fully understood yet. In this work, the interfacial features of a typical nanocomposite, namely epoxy resin (EP) filled with boron nitride nanosheet (BNNS) are investigated by utilizing molecular dynamics simulation, and the effect of surface functionalization is analyzed. The radial distribution density (RDD) and interfacial binding energy (IBE) are used to explore the structure and bonding strength of nanocomposites interface. Besides, the interface compatibility and molecular chain mobility (MCM) of BNNS/EP nanocomposites are analyzed by cohesive energy density (CED), free volume fraction (FFV), and radial mean square displacement (RMSD). The results indicate that the interface region of BNNS/EP is composed of three regions including compact region, buffer region, and normal region. The structure at the interfacial region of nanocomposite is more compact, and the chain mobility is significantly lower than that of the EP away from the interface. Moreover, the interfacial interaction strength and compatibility increase with the functional density of BNNS functionalized by CH<sub>3</sub>−(CH<sub>2</sub>)<sub>4</sub>−O− radicals. These results adequately illustrate interfacial characteristics of nanocomposites from atomic level. |
| first_indexed | 2024-12-23T06:04:17Z |
| format | Article |
| id | doaj.art-a79bdcbe6f434641a8f20d2c6f23343c |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-12-23T06:04:17Z |
| publishDate | 2019-07-01 |
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| spelling | doaj.art-a79bdcbe6f434641a8f20d2c6f23343c2022-12-21T17:57:36ZengMDPI AGApplied Sciences2076-34172019-07-01914283210.3390/app9142832app9142832Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics SimulationJiacai Li0Jiming Chen1Mingxiao Zhu2Henggao Song3Hongyu Zhang4College of Information and Control Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaCollege of Information and Control Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaCollege of Information and Control Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaCollege of Information and Control Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaCollege of Chemical Engineering, China University of Petroleum (East China), Qingdao 266580, ChinaThe interface between nanofillers and matrix plays a key role in determining the properties of nanocomposites, but the interfacial characteristics of nanocomposites such as molecular structure and interaction strength are not fully understood yet. In this work, the interfacial features of a typical nanocomposite, namely epoxy resin (EP) filled with boron nitride nanosheet (BNNS) are investigated by utilizing molecular dynamics simulation, and the effect of surface functionalization is analyzed. The radial distribution density (RDD) and interfacial binding energy (IBE) are used to explore the structure and bonding strength of nanocomposites interface. Besides, the interface compatibility and molecular chain mobility (MCM) of BNNS/EP nanocomposites are analyzed by cohesive energy density (CED), free volume fraction (FFV), and radial mean square displacement (RMSD). The results indicate that the interface region of BNNS/EP is composed of three regions including compact region, buffer region, and normal region. The structure at the interfacial region of nanocomposite is more compact, and the chain mobility is significantly lower than that of the EP away from the interface. Moreover, the interfacial interaction strength and compatibility increase with the functional density of BNNS functionalized by CH<sub>3</sub>−(CH<sub>2</sub>)<sub>4</sub>−O− radicals. These results adequately illustrate interfacial characteristics of nanocomposites from atomic level.https://www.mdpi.com/2076-3417/9/14/2832nanocompositeepoxy resinboron nitrideinterface characteristicssurface functionalizationmolecular dynamics |
| spellingShingle | Jiacai Li Jiming Chen Mingxiao Zhu Henggao Song Hongyu Zhang Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation Applied Sciences nanocomposite epoxy resin boron nitride interface characteristics surface functionalization molecular dynamics |
| title | Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation |
| title_full | Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation |
| title_fullStr | Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation |
| title_full_unstemmed | Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation |
| title_short | Interfacial Characteristics of Boron Nitride Nanosheet/Epoxy Resin Nanocomposites: A Molecular Dynamics Simulation |
| title_sort | interfacial characteristics of boron nitride nanosheet epoxy resin nanocomposites a molecular dynamics simulation |
| topic | nanocomposite epoxy resin boron nitride interface characteristics surface functionalization molecular dynamics |
| url | https://www.mdpi.com/2076-3417/9/14/2832 |
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