Optimizing the electrical conductivity of polymer nanocomposites under the shear field by hybrid fillers: Insights from molecular dynamics simulation

Duan, Xiaohui; Zhang, Huan; Li, Jun; Gao, Yangyang; Zhao, Xiuying; Zhang, Liqun

doi:10.1016/j.polymer.2019.02.028

Cited by 14 publications

(1 citation statement)

References 63 publications

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“…Thus, the reduced LJ units s and 3 are set to be unity, which means that all calculated quantities are dimensionless. Following our previous works, [37][38][39] rst all the polymer chains and NRs are put into a large box. Then, the NPT ensemble is used to compress the system for 10 000s where s is the reduce time unit.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization

Zhang

et al. 2019

RSC Adv.

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Section: Model and Simulation Methodsmentioning

confidence: 99%

Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization

Zhang

et al. 2019

RSC Adv.

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Tuning the Electrically Conductive Network of Grafted Nanoparticles in Polymer Nanocomposites by the Shear Field

Luo

Duan

et al. 2020

Chin J Polym Sci

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Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites

Luo

et al. 2020

Chin J Polym Sci

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The nanoparticle (NP) functionalization is an effective method for enhancing their compatibility with polymer which can influence the fracture property of the polymer nanocomposites (PNCs). This work aims to further understand the cavitation and crazing process, hoping to uncover the fracture mechanism on the molecular level. By adopting a coarse-grained molecular dynamics simulation, the fracture energy of PNCs first increases and then decreases with increasing the NP functionalization degree while it shows a continuous increase with increasing the interaction between polymer and modified beads. The bond orientation degree is first characterized which is referred to as the elongation. Meanwhile, the stress by polymer chains is gradually reduced with increasing the or the while that by NPs is enhanced. Furthermore, the percentage of stress by polymer chains first increases and then decreases with increasing the strain while that by NPs shows a contrast trend. Moreover, the number of voids is quantified which first increases and then decreases with increasing the strain which reflects their nucleation and coalescence process. The voids prefer to generate from the polymer-NP interface to the polymer matrix with increasing or . As a result, the number of voids first increases and then decreases with increasing while it continuously declines with the . In summary, our work provides a clear understanding on how the NP functionalization influences the cavitation and crazing process during the fracture process.

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Optimizing the electrical conductivity of polymer nanocomposites under the shear field by hybrid fillers: Insights from molecular dynamics simulation

Cited by 14 publications

References 63 publications

Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization

Percolation analysis of the electrical conductive network in a polymer nanocomposite by nanorod functionalization

Tuning the Electrically Conductive Network of Grafted Nanoparticles in Polymer Nanocomposites by the Shear Field

Effect of the Nanoparticle Functionalization on the Cavitation and Crazing Process in the Polymer Nanocomposites

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