| SUN Wei-song,YU Si-rong,XUE Rui-ting,YIN Xiao-li,WANG Jun,WANG Li-yuan.Molecular Dynamics Simulation of Interfacial Properties of Amino Chain Modified Graphene Oxide/Epoxy Resin[J],51(2):241-248 |
| Molecular Dynamics Simulation of Interfacial Properties of Amino Chain Modified Graphene Oxide/Epoxy Resin |
| Received:April 29, 2021 Revised:July 01, 2021 |
| View Full Text View/Add Comment Download reader |
| DOI：10.16490/j.cnki.issn.1001-3660.2022.02.023 |
| KeyWord:amino chain modified graphene oxide epoxy resin interface properties molecular dynamics simulation |
| Author | Institution |
| SUN Wei-song |
School of Materials Science and Engineering, China University of Petroleum, Qingdao , China;Zibo Institute of Special Equipment Inspection, Zibo , China |
| YU Si-rong |
School of Materials Science and Engineering, China University of Petroleum, Qingdao , China |
| XUE Rui-ting |
Zibo Environmental Pollution Prevention and Control Center, Zibo , China |
| YIN Xiao-li |
School of Materials Science and Engineering, China University of Petroleum, Qingdao , China |
| WANG Jun |
School of Materials Science and Engineering, China University of Petroleum, Qingdao , China |
| WANG Li-yuan |
School of Materials Science and Engineering, China University of Petroleum, Qingdao , China |
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| Abstract: |
| This paper aims to study the formation process and properties of the interface between amino chain modified graphene oxide and DGEBA/3,3′-DDS epoxy resin composite in theory and provide a theoretical basis for the property modification of epoxy resin coatings. The model of composite interface was established by Materials Studio 2019 software. The interface structure, energy change, group movement process at the interface, concentration distribution and interface binding energy were calculated by molecular dynamics simulation method. The formation mechanism of the interface between amino- modified surface GO and epoxy resin composites was determined. The simulation results show that the interface temperature and energy of the composite oscillated in a small range and the system is in a state of dynamic equilibrium after the initial simulation stage (t<50 ps). The process of interface formation experienced three stages:the vertical movement, the oscillating equilibrium in a small range and the tangential movement between the layers. The interaction was mainly between the carboxyl groups on the GO surface and the molecular fragments containing the reactive carbon atoms in the epoxy resin. The thickness of interface is 0.82 nm and the concentration peak of surface amino-modified GO showed one single peak, while the concentration peak of epoxy resin contained multiple peaks. The energy of interfacial interaction was calculated as 27.596 kcal/mol, which is mainly due to the interaction of van der Waals dispersion force between epoxy resin polymer molecules and GO surface. The quality of the interface properties was determined by the strength of the interaction between the carboxyl group on the amino group modified GO surface and the epoxy resin, which directly affects the mechanical properties of epoxy resin composite. The molecular dynamics simulation can be used as an effective method to study the modification of epoxy resin coatings, that providing a theoretical basis for the selection of modification enhancers. |
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