Mechanical behaviors and molecular deformation mechanisms of polymers under high speed shock compression: A molecular dynamics simulation study

Xie, Fan; Lu, Zixing; Yang, Zhenyu; Hu, Wen-Jun; Yuan, Zeshuai

doi:10.1016/j.polymer.2016.06.047

Cited by 39 publications

(25 citation statements)

References 56 publications

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“…Flyer plate impact experiments were adopted to obtain the shock responses of PEEK, polyethylene, polydimethylsiloxane, and so on; however, experimental methods have difficulty in explaining the micromechanisms of shockwave damping in the materials. Molecular dynamics (MD) has been successfully employed to simulate shockwave propagation in polymers and nanocomposites. − The mechanical behaviors of polyethylene under different shock loads were analyzed based on MD simulation . MD was also applied to simulate the shock responses of the coarse-grained models of polyurea, and results suggest that the multiblock copolymer can improve the impact energy dissipation and reduce the shock velocity .…”

Section: Introductionmentioning

confidence: 99%

“…18−20 The mechanical behaviors of polyethylene under different shock loads were analyzed based on MD simulation. 21 MD was also applied to simulate the shock responses of the coarse-grained models of polyurea, and results suggest that the multiblock copolymer can improve the impact energy dissipation and reduce the shock velocity. 22 The polyethylene-based nanocomposites with a shorter chain length have lower shock impedance, and nanoparticle regions with a moderate layer thickness lead to a relatively higher nanoscopic deformation and energy absorption.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Mechanical Properties of Solution-Blended Graphene Nanoplatelets/Polyether-Ether-Ketone Nanocomposites

Zhang

Yuan

et al. 2021

J. Phys. Chem. B

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A lightweight composite with outstanding damping effects and impact resistance is significant for the design of functional structures in advanced equipment, such as aircraft and space vehicles. In this paper, the mechanical properties of solutionblended graphene nanoplatelets (GNPs)/polyether-ether-ketone (PEEK) nanocomposites were characterized by both experimental and numerical methods. It can be found that the layer number and packing configuration of graphene layers are critical to the efficiency of energy dissipation in the composite, while a pack of six-layer graphene and the perpendicular arrangement to the shockwave direction provide the most outstanding energy dissipation ability. The reflection of shockwave caused by graphene reinforcements in the nanocomposite was found to be the dominating reason for the enhanced energy dissipation effect. Physical mechanisms of energy dissipation are investigated by a molecular modeling method to provide insights into the cross-scale design of graphene-reinforced nanocomposites as structural materials.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mechanical Properties of Solution-Blended Graphene Nanoplatelets/Polyether-Ether-Ketone Nanocomposites

Zhang

Yuan

et al. 2021

J. Phys. Chem. B

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“…Arman et al (2011) simulated the mechanical behavior of a phenolic/carbon-nanotube composite under the impact. Xie et al (2016) used an all-atom model to simulate the mechanical behavior and molecular deformation mechanisms under a high-speed shock of polyethylene. Mattsson et al (2010) obtained the shock Hugoniot by functional theory (DFT) and MD and the results of DFT are in excellent agreement with experimental data.…”

Section: Ec 383mentioning

confidence: 99%

Atomic-scale simulation of hugoniot relations and energy dissipation of polyurea under high-speed shock

Yao

Chu

et al. 2020

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Purpose The purpose of this paper is to calculate the Hugoniot relations of polyurea; also to investigate the atomic-scale energy change, the related chain conformation evolution and the hydrogen bond dissociation of polyurea under high-speed shock. Design/methodology/approach The atomic-scale simulations are achieved by molecular dynamics (MD). Both non-equilibrium MD and multi-scale shock technique are used to simulate the high-speed shock. The energy dissipation is theoretically derived by the thermodynamic and the Hugoniot relations. The distributions of bond length, angle and dihedral angle are used to characterize the chain conformation evolution. The hydrogen bonds are determined by a geometrical criterion. Findings The Hugoniot relations calculated are in good agreement with the experimental data. It is found that under the same impact pressure, polyurea with lower hard segment content has higher energy dissipation during the shock-release process. The primary energy dissipation way is the heat dissipation caused by the increase of kinetic energy. Unlike tensile simulation, the molecular potential increment is mainly divided into the increments of the bond energy, angle energy and dihedral angle energy under shock loading and is mostly stored in the soft segments. The hydrogen bond potential increment only accounts for about 1% of the internal energy increment under high-speed shock. Originality/value The simulation results are meaningful for understanding and evaluating the energy dissipation mechanism of polyurea under shock loading, and could provide a reference for material design.

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“…The results show that the deformation mechanism is a combination of bending and torsion of molecular chains. 51 In addition to uniaxial tension and compression, MD simulations have also been used to investigate molecular responses of SCPs under creep 52 and fatigue loading. 13,17,52,53…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of plastic deformation in polyethylene under uniaxial and biaxial tension

Zhang

Qiao

Fan

et al. 2021

Proceedings of the Institution of Mechanical Engineers, Part L:

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Plastic deformation of polyethylene in uniaxial and biaxial loading conditions is studied using molecular dynamics simulation. Effects of tensile strain rates from 1 × 105 to 1 × 109 s−1, and mass density in the range of 0.923–0.926 g/cm3 on mechanical behaviour and microstructure evolution are examined. Two biaxial tensile deformation modes are considered. One is through simultaneous stretching in both the x and y directions and the other sequential stretching, firstly in the x-direction and then in the y-direction while strain in the x-direction remains constant. Tangent modulus and yield stress that are determined using the stress–strain curves from the molecular dynamics simulation show a strong dependence on the deformation mode, strain rate and mass density, and all are in good agreement with results from the experimental testing, including fracture behaviour which is ductile at a low strain rate but brittle at a high strain rate. Furthermore, the study suggests that the stress–strain curves under uniaxial tension and simultaneous biaxial tension at a relatively low strain rate contain four distinguishable regions, for elastic, yield, strain softening and strain hardening, respectively, whereas under sequential biaxial tension, stress increases monotonically with the increase of strain, without noticeable yielding, strain softening or strain hardening behaviour. The molecular dynamics simulation also suggests that an increase in the strain rate enhances the possibility of cavitation. Under simultaneous biaxial tension, with the strain rate increasing from 1 × 106 to 1 × 109 s−1, the molecular dynamics simulation shows that polyethylene failure changes from a local to a global phenomenon, accompanied by a decrease of the void size and increase of uniformity in the void distribution. Under sequential biaxial tension, on the other hand, the density of the cavities is clearly reduced.

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Mechanical behaviors and molecular deformation mechanisms of polymers under high speed shock compression: A molecular dynamics simulation study

Cited by 39 publications

References 56 publications

Mechanical Properties of Solution-Blended Graphene Nanoplatelets/Polyether-Ether-Ketone Nanocomposites

Mechanical Properties of Solution-Blended Graphene Nanoplatelets/Polyether-Ether-Ketone Nanocomposites

Atomic-scale simulation of hugoniot relations and energy dissipation of polyurea under high-speed shock

Molecular dynamics simulation of plastic deformation in polyethylene under uniaxial and biaxial tension

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