Molecular simulation of different structure dopamine-modified graphene oxide and its effects on thermal and mechanical properties of the epoxy resin system

Published on Jan 6, 2021in Polymer4.231
· DOI :10.1016/J.POLYMER.2020.123120
Wenqing Zhang4
Estimated H-index: 4
(Huada: Beijing University of Chemical Technology),
Zihan Wang1
Estimated H-index: 1
(Huada: Beijing University of Chemical Technology)
+ 5 AuthorsXiaoping Yang44
Estimated H-index: 44
(Huada: Beijing University of Chemical Technology)
Abstract Molecular dynamics (MD) simulations were carried out to explore the ideal structure design of graphene oxide (GO) modified by poly (dopamine) (PDA) which is more conducive to performances improvement of epoxy resin composites. The epoxy resin matrix was compounded with PDA-modified GO (PDA-GO) particles with different structures including the surface modification and the interlayer inserted modification. The interaction energy (Einter), molecular mobility (MSD), packing density (RDF), thermal and mechanical properties of different structure of PDA-GO/epoxy composites were calculated. Interestingly, it was found that the increased layer number of GO weakened the interfacial binding between GO particles and the epoxy matrix, and prevented the compact stacking of epoxy molecular chains, but the PDA-GO with inserted-modification structure displayed a desirable interfacial binding with epoxy resin and dramatically improved thermal and mechanical performances of the resulting composites. In addition, the surface-modification of single layer GO using PDA had negative effects on micro and macro performances of epoxy matrix composites. This work provided special revelation for rationally designing the structure of GO nanofillers and better exerting its excellent properties in epoxy matrix composites.
📖 Papers frequently viewed together
20163.12RSC Advances
3 Authors (Weiwei Xiao, ..., Shouwu Guo)
11 Citations
5 Authors (Guodong Zhou, ..., Mao Peng)
14 Citations
8 Authors (Laifu Song, ..., Jinhong Yu)
14 Citations
#1Xutong Yang (NPU: Northwestern Polytechnical University)H-Index: 21
#2Jiahua Zhu (University of Akron)H-Index: 48
Last. Junwei Gu (NPU: Northwestern Polytechnical University)H-Index: 56
view all 8 authors...
Abstract Liquid crystal epoxy resin presents high intrinsic thermal conductivity coefficient (λ). However, the complex molecular structure design and tedious synthesis process severely limit its rapid development and further industrial application. In this work, a kind of liquid crystal epoxy (LCE) based on biphenyl mesomorphic unit is synthesized from 4,4′-biphenol, triethylene glycol, and epichlorohydrin. Curing agent of 4,4′-diaminodiphenyl methane (DDM) and boron nitride (BN) fillers are bot...
46 CitationsSource
#1Yixin Han (NPU: Northwestern Polytechnical University)H-Index: 4
#2Xuetao Shi (NPU: Northwestern Polytechnical University)H-Index: 20
Last. Junwei Gu (NPU: Northwestern Polytechnical University)H-Index: 56
view all 7 authors...
Abstract Novel hetero-structured silicon carbide-boron nitride nanosheets (SiC-BNNS) by sol-gel and in-situ growth method were performed as thermally conductive & insulating fillers, and the SiC-BNNS/epoxy thermally conductive nanocomposites were then prepared by blending-casting approach. Synthesized hetero-structured SiC-BNNS fillers have synergistic improvement effects on the thermal conductivities of the SiC-BNNS/epoxy nanocomposites. When the amount of hetero-structured SiC-BNNS fillers is ...
80 CitationsSource
#1Cui SongH-Index: 1
#2Xiaojian LiH-Index: 20
Last. Huangxian Ju (NU: Nanjing University)H-Index: 86
view all 10 authors...
A new type of sandwich electrochemiluminescence (ECL) immunosensor was designed depended on ECL resonance energy transfer (ECL-RET) to achieve sensitive detection of procalcitonin (PCT). In brief, carbon nanotubes (CNT) and Au nanoparticles-functionalized graphitic carbon nitride (g-C3N4-CNT@Au) and CuO nanospheres covered with polydopamine (PDA) layer (CuO@PDA) were synthesized and applied as ECL donor and receptor, respectively. g-C3N4-CNT nanomaterials were in-situ prepared based on π-π conju...
16 CitationsSource
#1Xutong Yang (NPU: Northwestern Polytechnical University)H-Index: 21
#2Shuguang Fan (Henan University)H-Index: 1
Last. Junwei Gu (NPU: Northwestern Polytechnical University)H-Index: 56
view all 10 authors...
Abstract 3D copper nanowires-thermally annealed graphene aerogel (CuNWs-TAGA) framework is firstly prepared by freeze-drying followed by thermal annealing from CuNWs, graphene oxide (GO) and L-ascorbic acid. Epoxy resin is then poured back into the above 3D CuNWs-TAGA framework to fabricate the CuNWs-TAGA/epoxy nanocomposites. CuNWs with average diameter of about 120 nm and length of approximate 10 μm are successfully prepared. When the mass fraction of CuNWs-TAGA is 7.2 wt% (6.0-1.2 wt% CuNWs-T...
177 CitationsSource
#1Wenqing Zhang (Huada: Beijing University of Chemical Technology)H-Index: 4
#2Xi Deng (Huada: Beijing University of Chemical Technology)H-Index: 2
Last. Xiaoping Yang (Huada: Beijing University of Chemical Technology)H-Index: 44
view all 4 authors...
Abstract Carboxyl-functionalized carbon nanotubes (CNTs-COOH) and the amine-functionalized carbon nanotubes (CNTs-NH2) were incorporated into the surface sizing agent of carbon fibers respectively, for modifying the interface between the fibers and the matrix. Experimental analyses of the interfacial shear strength, flexural properties, and inter-laminar shear strength revealed the beneficial effects of the CNTs-COOH and negative impacts of the CNTs-NH2 on the interfacial and mechanical properti...
44 CitationsSource
#1Peyman Delparastan (University of California, Berkeley)H-Index: 5
#2Katerina G. Malollari (University of California, Berkeley)H-Index: 4
Last. Phillip B. Messersmith (University of California, Berkeley)H-Index: 70
view all 4 authors...
: Inspired by the adhesive proteins of mussels, polydopamine (pDA) has emerged as one of the most widely employed materials for surface functionalization. Despite numerous attempts at characterization, little consensus has emerged regarding whether pDA is a covalent polymer or a noncovalent aggregate of low molecular weight species. Here, we employed single-molecule force spectroscopy (SMFS) to characterize pDA films. Retraction of a pDA-coated cantilever from an oxide surface shows the characte...
40 CitationsSource
#1Sorayot Chinkanjanarot (MTU: Michigan Technological University)H-Index: 5
#2Julie Tomasi (MTU: Michigan Technological University)H-Index: 5
Last. Gregory M. Odegard (MTU: Michigan Technological University)H-Index: 33
view all 4 authors...
Abstract Composite materials using cycloaliphatic epoxy (CE) resins are used in some structural applications that require resistance to aggressive environments. Specifically, CE-based composites are used for structural reinforcement in aluminum conductor composite core (ACCC) high-voltage power lines. However, CE resins have a relatively low thermal conductivity, which makes it difficult to dissipate localized heating due to transmission line faults. Graphene nanoplatelet (GNP) reinforcement can...
16 CitationsSource
#1Shan Liu (University of Southern Queensland)H-Index: 8
#2Venkata S. Chevali (University of Southern Queensland)H-Index: 13
Last. Hao Wang (University of Southern Queensland)H-Index: 84
view all 5 authors...
Abstract Carbon nanomaterials are receiving worldwide attention because of their multi-faceted superiority in thermal conductivity, flame retardancy, mechanical stability, electrical conductivity, and biocompatibility. In this review, a survey of the literature on extending performance of epoxy resins based on carbon nanomaterials is presented. The structure-performance relationships for different carbon nanomaterials modified epoxy are closely analyzed. The performance extension in mechanical, ...
135 CitationsSource
#1Lin Zhang (USU: Utah State University)H-Index: 12
#2Ling Liu (USU: Utah State University)H-Index: 22
Ultralow thermal conductivities of bulk polymers greatly limit their applications in areas demanding fast heat dissipation, such as flexible electronics and microelectronics. Therefore, polymeric composites incorporating highly thermally conductive filler materials (e.g., graphene and carbon nanotubes) have been produced to address the issue. However, despite some enhancement, thermal conductivities of these materials are still far below theoretical predictions, mainly due to the inefficient the...
13 CitationsSource
#1Guoke Zhao (THU: Tsinghua University)H-Index: 7
#2Xinming Li (CUHK: The Chinese University of Hong Kong)H-Index: 44
Last. Hongwei Zhu (THU: Tsinghua University)H-Index: 70
view all 16 authors...
Graphene has demonstrated great potential in next-generation electronics due to its unique two-dimensional structure and properties including a zero-gap band structure, high electron mobility, and high electrical and thermal conductivity. The integration of atom-thick graphene into a device always involves its interaction with a supporting substrate by van der Waals forces and other intermolecular forces or even covalent bonding, and this is critical to its real applications. Graphene films on d...
176 CitationsSource
Cited By2
#1Fei Cai (Huada: Beijing University of Chemical Technology)H-Index: 3
#2Yanlong Luo (NFU: Nanjing Forestry University)H-Index: 3
Last. Sizhu Wu (Huada: Beijing University of Chemical Technology)H-Index: 24
view all 7 authors...
Abstract The development of multifunctional and miniaturized electronic devices requires the related materials to possess higher dielectric constant (DC), lower dielectric loss, and higher thermal conductivity. In this study, first, five functional groups are selected to modify graphene and determine the most favourable functional group to increase the DC of graphene/carboxylated acrylonitrile butadiene rubber systems by molecular dynamics (MD) simulation. Second, polymer polyethyleneimine (PEI)...