On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation

Eghbalian, M.; Ansari, R.; Haghighi, S.

doi:10.1016/j.jmgm.2021.108086

Cited by 13 publications

(4 citation statements)

References 35 publications

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“…As a computation approach, molecular dynamics (MD) simulations were carried out using Materials Studio® software 34–37 to simulate the CNTs‐reinforced PHA composite fiber. In order to describe bonded and non‐bonded molecular interaction in the composite fiber system, DREIDING force field was employed 38–41 . To construct a simulated system, first, 40 PHA polymer chains were prepared (each chain consists of 10 repeating units [DHB‐TPC]), and then integrated in a simulation box with an armchair single‐walled carbon nanotube (5, 5) (SWCNT) with the diameters of 6.78 Å and length of 29.51 Å to construct amorphous phase in periodic boundary conditions with the dimension of 60 Å.…”

Section: Methodsmentioning

confidence: 99%

“…In order to describe bonded and non-bonded molecular interaction in the composite fiber system, DREIDING force field was employed. [38][39][40][41] To construct a simulated system, first, 40 PHA polymer chains were prepared (each chain consists of 10 repeating units [DHB-TPC]), and then integrated in a simulation box with an armchair single-walled carbon nanotube (5, 5) (SWCNT) with the diameters of 6.78 Å and length of 29.51 Å to construct amorphous phase in periodic boundary conditions with the dimension of 60 Å. Furthermore, it should also be noted that although we used MWCNTs in the experiments, we used a SWCNT in the simulation model due to the conditions and scale of the simulation to be performed, including the size of the cell, and the fact that what we really want to know is the physical phenomena that occur between the CNT surface and the polymer interface.…”

Section: Simulation For Computation Approachmentioning

confidence: 99%

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Preparation and characterization of polyhydroxyamide composite fibers reinforced with carbon nanotubes—Experiment and computation collaborative approach

Jee,

Yeo,

Jang

et al. 2023

Polymer Composites

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An experiment‐computation collaborative approach is conducted to investigate and understand the mechanical reinforcement effect of carbon nanotubes (CNTs) on polyhydroxyamide (PHA) composite fibers. The experimental studies provide results of PHA composite fibers with enhanced mechanical properties based on well‐dispersed multi‐walled CNTs (MWCNTs) inside the PHA matrix, suggesting optimal conditions for the experiment‐computation collaborative approach in the polymer/CNT composite systems. For instance, adding MWCNTs up to 2.0 wt% results in an improvement of 48.0% in tensile strength, 36.7% in initial modulus, and 69.9% in breaking strain of the composite fibers. FE‐SEM images show that many MWCNTs are partially exposed or pulled out to the outside of the PHA matrix through the tensile fracture in a very homogeneous dispersion state. In addition, the molecular dynamics (MD) simulation study with a single‐walled CNT (SWCNT) exhibits that the overall displacements of PHA molecules near the CNT surface decrease gradually, which indicates that the PHA molecules form an effective interaction with the CNT. Therefore, it is clear that the excellent interaction between PHA and CNTs, obtained from the results of well‐dispersed CNTs (experiment) and the reduction of the overall displacement of PHA molecules near the CNT surface (computation), is a very important clue to support the improved mechanical characteristics of the PHA fibers reinforced with the CNTs. Moreover, we are confident that the combined experimental‐computational approach used this study will yield valuable insights into the design of composite systems.Highlights Experiment‐computation collaboration reveals enhanced mechanical properties of PHA composite fibers with well‐dispersed CNTs. Addition of MWCNTs up to 2.0 wt% improves tensile strength by 48.0%, initial modulus by 36.7%, and breaking strain by 69.9%. FE‐SEM images demonstrate homogeneous dispersion and partial exposure of MWCNTs in the fractured PHA matrix. MD simulation shows reduced displacements of PHA molecules near SWCNT surface, indicating effective interaction. Combined experimental‐computational approach offers valuable insights for designing composite systems.

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Section: Methodsmentioning

confidence: 99%

Section: Simulation For Computation Approachmentioning

confidence: 99%

Preparation and characterization of polyhydroxyamide composite fibers reinforced with carbon nanotubes—Experiment and computation collaborative approach

Jee,

Yeo,

Jang

et al. 2023

Polymer Composites

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“…Atomistic approaches such as molecular dynamics (MD) simulations have been identified as one of the most commonly used methods to effectively model the mechanical characteristics of diverse nanoscaled materials. [33][34][35][36] In this regard, Eghbalian et al [37] studied the fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes. They observed that the maximum stress, maximum strain, elastic modulus, and strain energy decrease as the functionalization degree increases.…”

Section: Doi: 101002/adem202301128mentioning

confidence: 99%

Graphullerene: A Fully Atomistic Analysis of the Tensile Characteristics Under Temperature Variation

Ajori,

Eghbalian,

Sadeghi

2024

Adv Eng Mater

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Based on the molecular dynamics (MD) simulations, mechanical properties of the most recently synthesized covalent fullerene network, i.e., graphullerene sheet under uniaxial tension are determined. These properties include Young’s modulus, ultimate stress, failure strain, tensile toughness and Poisson’s ratio. Due to the lack of existing data on mechanical properties of graphullerene, a comprehensive study is performed to get an insight into the effects of defect density, size and temperature on all tensile characteristics. The results indicate that the tensile behavior of graphullerene structure is comparable with graphene allotropes. Moreover, it is observed that the presence of defect reduces stiffness, ultimate stress and tensile toughness, while it has a negligible effect on the failure strain. It is further observed that unlike stiffness, increasing the temperature reduces other tensile characteristics. Interestingly, it is found that graphullerene exhibits auxetic behavior with negative Poisson’s ratio which categorizes it as a unique auxetic material ever synthesized. At the end, three types of potential functions for hydrocarbons including AIREBO, REBO and Tersoff are considered to study the tensile behavior of graphullerene. This new auxetic nanosheet would be a promising analogous to existing 2D nanostructures with fascinating potential applications.This article is protected by copyright. All rights reserved.

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“…The decrease in carrying load will lead to decrease in structural components. Furthermore, the progress in composite materials allows to use more durable composite structural components with lower production cost [2,3]. Furthermore, the advance in composite material allow to use components with smaller cross section [4].…”

Section: Introductionmentioning

confidence: 99%

Accurate Small Sized Load Bearing Components Displacement Analysis

Mercan

2023

International Journal of Engineering and Applied Sciences

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Load bearing components with cross sections in scale of millimeters attracted popularity with the advance in material engineering. As standard size scale of load bearing structures are around 100 times bigger than millimeter sized components, classical stability analyzes may be insufficient to simulate all stress and strains in load bearing structures which may lead to fail in whole structure. In this paper, the displacement analysis of small cross-sectional load bearing metals is presented using finite element analyzes and higher order elasticity theory. To take the size effect into consideration surface elasticity theory is selected. It is obtained higher order analyzes results differs from F.E.A. results. This result reveals that classical methods are insufficient to give accurate success in millimeters scale.

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On the mechanical properties and fracture analysis of polymer nanocomposites reinforced by functionalized silicon carbide nanotubes: A molecular dynamics investigation

Cited by 13 publications

References 35 publications

Preparation and characterization of polyhydroxyamide composite fibers reinforced with carbon nanotubes—Experiment and computation collaborative approach

Preparation and characterization of polyhydroxyamide composite fibers reinforced with carbon nanotubes—Experiment and computation collaborative approach

Graphullerene: A Fully Atomistic Analysis of the Tensile Characteristics Under Temperature Variation

Accurate Small Sized Load Bearing Components Displacement Analysis

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