Interfacial properties of carboxylic acid functionalized CNT/polyethylene composites: A molecular dynamics simulation study

Yuan, Zeshuai; Lu, Zixing; Chen, Mingyang; Yang, Zhenyu; Xie, Fan

doi:10.1016/j.apsusc.2015.06.039

Cited by 29 publications

(8 citation statements)

References 49 publications

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“…Various approaches have been proposed to enhance the interfacial bonding, including defect functionalization, non-covalent and covalent functionalization. [5][6] As an example, significant research has been devoted to create functionalized carbon nanotube (CNT) surface or CNT-based nanostructures in order to establish strong covalent bonds with the polymer chains. [7] Recent work [8] has reported the decoration of CNT with polymer nanocrystals, which results in a so-called nanohybrid shish kebab (NHSK) structure.…”

Section: Introductionmentioning

confidence: 99%

Diamond Nanothread as a New Reinforcement for Nanocomposites

Zhan

Zhang

Tan

et al. 2016

Adv Funct Materials

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Abstracts: This work explores the application of a new one-dimensional carbon nanomaterial, the diamond nanothread (DNT), as a reinforcement for nanocomposites.Owing to the existence of Stone-Wales transformation defects, the DNT intrinsically possesses irregular surfaces, which is expected to enhance the non-covalent interfacial load transfer. Through a series of in silico pull-out studies of the DNT in polyethylene (PE) matrix, we found that the load transfer between DNT and PE matrix is dominated by the non-covalent interactions, in particular the van der Waals interactions. Although the hydrogenated surface of the DNT reduces the strength of the van der Waals interactions at the interface, the irregular surface of the DNT can compensate for the weak bonds. These factors lead to an interfacial shear strength of the DNT/PE interface comparable with that of the carbon nanotube (CNT)/PE interface. Our results show that the DNT/PE interfacial shear strength remains high even as the number of Stone-Wales transformation defects decreases. It can be enhanced further by increasing the PE density or introduction of functional groups to the DNT, both of which greatly increase the non-covalent interactions.

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Section: Introductionmentioning

confidence: 99%

Diamond Nanothread as a New Reinforcement for Nanocomposites

Zhan

Zhang

Tan

et al. 2016

Adv Funct Materials

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“…Furthermore, the PCFF can effectively model both the bonded and the non-bonded interactions between the CNT and polymer matrix, as reported in the literature. 33,47 The schematic representations of parameters of the second-generation PCFF for the bonded and non-bonded interactions are shown in Figure 3. Based on bonded and non-bonded interactions of PCFF, the total potential energy ( E pot ) of the system consists of different components of energies as given in the following equation…”

Section: Methodsmentioning

confidence: 99%

“…Numerous computational studies [30][31][32][33][34][35] based on MD simulations have also shown that polymer matrix reinforced with functionalized CNTs enhances the mechanical properties of the resulting nanocomposite. Odegard et al 32 studied the effects of a chemical linking between covalent functionalized CNT and PE matrix on the bulk elastic properties of the composite system and reported decrease (up to 11%) in Young's and shear moduli of the random composites and the longitudinal Young's moduli of the aligned composites caused by the functionalization nanotube.…”

Section: Introductionmentioning

confidence: 99%

“…Odegard et al 32 studied the effects of a chemical linking between covalent functionalized CNT and PE matrix on the bulk elastic properties of the composite system and reported decrease (up to 11%) in Young’s and shear moduli of the random composites and the longitudinal Young’s moduli of the aligned composites caused by the functionalization nanotube. Yuan et al 33 developed a periodic MD model to investigate the mechanical properties of the interface between a functionalized SWNT and matrix. They proposed a criterion to characterize the interface for its interfacial strength and also demonstrated that higher functionalization (up to 2%) of CNT results in higher load transferability of the interface.…”

Section: Introductionmentioning

confidence: 99%

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Temperature effects on the interfacial behavior of functionalized carbon nanotube–polyethylene nanocomposite using molecular dynamics simulation

Singh

Kumar

2018

Proceedings of the Institution of Mechanical Engineers, Part N:

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The present study investigates the interfacial behavior of functionalized carbon nanotube-polyethylene nanocomposite at different temperatures using molecular dynamics simulations, utilizing the second-generation polymer consistent force field. The carboxylic acid group is used to functionalize the carbon nanotube. In order to calculate interfacial interaction energy and interfacial shear strength of the nanocomposite, various pull-out tests are performed at different temperatures in the range of 1-400 K. The effect of functionalization on the interfacial interaction energy, interfacial shear strength, and glass transition temperature of the nanocomposite are studied in comparison to pristine carbon nanotube-reinforced nanocomposite. Results reveal that for all temperatures and degrees of functionalization, the chirality (i.e. armchair and zigzag) of carbon nanotube has a significant effect on interfacial interaction energy and interfacial shear strength of the nanocomposite. It is also found that functionalizing the carbon nanotube in carbon nanotube-polyethylene nanocomposite enhances its interfacial shear strength at different temperatures. Furthermore, a sudden drop in the value of interfacial interaction energy and interfacial shear strength of the pristine as well as functionalized carbon nanotube-reinforced nanocomposite is observed at a temperature near to its glass transition temperature.

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“…This tool can be used to understand and determine the molecular mechanism and to predict some macro properties such as mechanical, [18][19][20][21][22] rheological characteristics, 23,24 drug delivery, 25,26 and adhesion. [27][28][29][30][31] The role of comonomers and functional groups, 32 surface modication, 33 surface topology, 34 additives, and small molecules 35 in the adhesion of polymers to different surfaces can be determined using molecular dynamics simulation.…”

Section: Introductionmentioning

confidence: 99%