Molecular dynamics predictions of thermo-mechanical properties of carbon nanotube/polymeric composites

Soleimany, Mohammad Reza; Jamal‐Omidi, Majid; Nabavi, S.M.; Tavakolian, Majid

doi:10.1007/s40089-021-00329-x

Cited by 4 publications

(1 citation statement)

References 31 publications

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“…In addition, MD simulations have been widely employed to investigate interfacial interactions in SWCNT/ polymer nanocomposites. [140][141][142][143][144] Wernik et al 145 developed an Atomic-based Continuum (ABC) multiscale modelling technique to simulate a nanotube pull-out test and examine the interfacial properties of CNT-polymer composites. The system was treated as non-bonded, and vdW interactions between the atoms in the CNT and the polymer were considered using the LJ potential and modified Morse potential, respectively.…”

Section: Atomistic Modellingmentioning

confidence: 99%

Mechanical behaviour of carbon nanotube composites: A review of various modelling techniques

Sahu,

Harursampath,

Ponnusami

2023

Journal of Composite Materials

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This study aims to review and highlight the important modelling methodologies used for studying carbon nanotubes (CNTs) and their composites. Understanding appropriate modelling methods for specific applications is crucial as CNTs become integral in achieving lighter, multifunctional composite structures. This paper explores a range of techniques, including finite element modelling (FEM), Molecular Dynamics (MD), Molecular Structural Mechanics (MSM), as well as nonlocal models, and the Cauchy-Born (CB) rule. Emphasis is placed on factors such as interphase effects between CNTs and the matrix, bonding interactions, non-bonded van der Waals (vdW) forces, and dynamic behaviour. Multiscale modelling is extensively discussed as a pivotal approach for efficiently addressing various length scales in nanocomposites. Modelling of failure, damage and its propagation, delamination, and instabilities such as buckling and fracture have been highlighted, and research gaps have been pointed out.

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