Using molecular dynamics simulations and finite element method to study the mechanical properties of nanotube reinforced polyethylene and polyketone

Abstract

Molecular dynamics simulations are used to study the mechanical behavior of singlewalled carbon nanotube reinforced composites. Polyethylene and polyketone are selected as the polymer matrices. The effects of nanotube atomic structure and diameter on the mechanical properties of polymer matrix nanocomposites are investigated. It is shown that although adding nanotube to the polymer matrix raises the longitudinal elastic modulus significantly, the transverse tensile and shear moduli do not experience important change. As the previous finite element models could not be used for polymer matrices with the atom types other than carbon, molecular dynamics simulations are used to propose a finite element model which can be used for any polymer matrices. It is shown that this model can predict Young's modulus with an acceptable accuracy.

On the mechanical properties of functionally graded materials reinforced by carbon nanotubes

“…This rate is consistent with the applied strain rate in the MD simulations. 72 By computing the longitudinal stress at the loaded side and dividing the computed stress by the applied strain, the elastic longitudinal moduli are obtained. The 20-node C3D20 is used here to mesh both CNT and matrix.…”

“…This rate is consistent with the applied strain rate in the MD simulations. 72

Figure 1.(a) Cylindrical matrix reinforced by long SWCNT, (b) cylindrical matrix reinforced by short SWCNT, (c) cubic matrix reinforced by long SWCNT, and (d) cubic matrix reinforced short SWCNT.

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“…It was represented that the transverse and out-of-plane properties of the RVE affected the orthotropic properties of nanotubes. Based on molecular dynamics (MD) simulations, Rouhi et al 72 proposed a FE approach to study the mechanical properties of SWCNT/ polyethylene and polyketone nanocomposites. They showed that the elastic properties decrease by increasing the nanotube radius.…”

“…Different theoretical approaches have been used by researchers to investigate the mechanical, 9–17 buckling, 18 postbuckling, 19–22 dynamic, 23–27 vibrational 28–32 and thermal 33–35 properties of CNT-reinforced nanocomposites. Besides, molecular dynamics (MD), 36–62 finite element method (FEM), 63…”

Preparation of a novel phosphorus–nitrogen flame retardant and its effects on the flame retardancy and physical properties of polyketone

“…However, despite its high thermal stability, the combustibility of aliphatic PK restricts its applications. While several reports on the structural and mechanical properties of PK have been published, studies on flame retardancy are lacking.…”