Effect of chirality and defects on tensile behavior of carbon nanotubes and graphene: Insights from molecular dynamics

Bedi, Deepa; Sharma, Sumit; Tiwari, Sanjay

doi:10.1016/j.diamond.2021.108769

Cited by 16 publications

(4 citation statements)

References 63 publications

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“…One of the best findings in nanostructures is carbon nanotubes (CNTs), discovered by Iijima [3], which are now attracting researchers' attention because of their extraordinary optical, electrical, thermal, and mechanical properties [4]. Because of their exceptional properties, such as excessive thermal and electrical characteristics, nanoscale materials are frequently used to enhance nanocomposites' mechanical properties without significantly adding to their weight [5]. Graphenes [6]- [9] and CNTs [10]- [12] are two types of nanomaterials that are used as a reinforcement in the nanocomposite.…”

Section: Introductionmentioning

confidence: 99%

“…The electrochemical and magnetic characteristics of nanomaterials are influenced by structural defects [21]- [23]; nonetheless, further research and understanding are still required to understand how additional flaws affect mechanical quality. [5]. CNTs typically contain constructional defects such as topological and partial bonding and heterogeneous, which arise while manufacturing and development [5].…”

Section: Introductionmentioning

confidence: 99%

“…[5]. CNTs typically contain constructional defects such as topological and partial bonding and heterogeneous, which arise while manufacturing and development [5]. Under specific circumstances, direct flaws are induced into graphene and CNTs through chemical manipulation or severe particle irradiation [24] to modify the characteristics of nanocomposites so that the requirements are satisfied [25].…”

Section: Introductionmentioning

confidence: 99%

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Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

2023

IRJMETS

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An intensive study on the effects of diameter, operating temperature, and boundary defects on the tensile mechanical properties of a single-walled carbon nanotube (SWCNT) has been presented here. The studies have been carried out numerically using Adaptive Intermolecular Reactive Empirical Bond Order potential in largescale atomic/molecular massively parallel simulator (LAMMPS) software. Young's modulus has been observed to increase with the increase in tube diameter of the single-walled carbon nanotube samples with both armchair and zigzag defects. The operating temperature has been shown to affect the mechanical properties of the samples investigated significantly. Including the defects in the armchair reduces the mechanical strength of the SWCNT under tensile loading, but the zigzag tube shows an increase in mechanical strength. The findings of this study will facilitate a better understanding of the effect of different geometric and environmental parameters on the mechanical properties of SWCNTs, thus aiding in the product design with SWCNTs for a particular implementation field.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

2023

IRJMETS

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“…Особенно большой интерес вызывает моделирование нанотрубок, изготовленных из различных материалов, находящихся под воздействием сложных термомеханических нагрузок [2][3][4]. Несмотря на значительное количество публикаций, посвященных конструированию и поведению нанотрубок при действии различных силовых и температурных факторов [8][9][10][11], число работ, анализирующих трубки с дефектами, весьма ограничено [12]. В последнее время публикуются исследования, сопоставляющие континуальный и дискретный подходы [13][14][15][16][17][18], однако публикации, посвященные сравнению атомистического подхода и методов, основанных на классической механике сплошных сред, для конфигурации, рассмотренной в настоящей статье, отсутствуют.…”

Section: Introductionunclassified

Modelling the Crack Propagation and Analysis of the Inclined Crack Path in the Pipe With the Extended Finite Element Method and Molecular Dynamics Method

Belova,

Stepanova

2023

PSP

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The article is devoted to a comparative analysis of the results of computational simulation experiments aimed at determining the inclined crack propagation paths a linearly elastic medium, performed using two fundamentally different approaches, namely discrete atomistic approach and continuum mechanics approach. The aim of the study is to construct paths of an inclined crack in a pipe under the uniaxial tensile loading by means of an extended finite element method (continuum approach) and using the molecular dynamics method (discrete, molecular atomistic approach). Computer simulations of uniaxial tension of a pipe with a through-the-thickness inclined crack were performed using the extended finite element method of the multi-functional computational software SIMULIA Abaqus. In parallel with the finite element analysis, a molecular dynamic simulation of the uniaxial tension of a nanoscopic tube with a through-the-thickness inclined crack in the LAMMPS software package for several materials (monocrystalline copper and monocrystalline aluminum with a face-centered crystal lattice) with the embedded atom potentials available in the LAMMPS open code was carried out. The sizes of macroscopic and nanoscopic pipes and crack lengths are selected taking into account the geometric similarity of the samples. Hereupon, the paths of the propagation of an inclined crack in a pipe under axial stretching conditions are obtained. Computations were carried out for several characteristic values of the crack inclination angles: 30, 45, 60 and 75° to the pipe axis. It is found that the crack propagation paths obtained within the framework of the continuum mechanics approach and atomistic simulations are similar to each other. It is established that for different angles of the crack location, the similarity of the crack growth trajectories in the pipe is preserved at various scale length levels: macroscopic and nanoscopic scales.

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A High‐Performance N₂‐Selective MXene Membrane with Double Selectivity Mechanism for N₂/CH₄ Separation

Xing,

Cong,

Wang

et al. 2023

Small

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Membrane‐based separation process for unconventional natural gas purification (mainly N2/CH4 separation) has attracted more attention due to its considerable economic benefits. However, the majority of separation membranes at this stage, particularly N2‐selective membranes, achieve the desired separation target by mainly relying on the diffusivity‐selectivity mechanism. To overcome the limitation of a single mechanism, 2D lamellar MXene membranes with a double selectivity mechanism are prepared to enhance N2 permeance and N2/CH4 selectivity via introducing unsaturated metal sites into MXene, which can form specific interactions with N2 molecules and enhance N2 permeation. The resulting membranes exhibit an inspiring N2/CH4 separation performance with an N2 permeance of 344 GPU and N2/CH4 selectivity of 13.76. The collaboration of the double selectivity mechanism provides a new idea for the development of a novel N2‐selective membrane for N2 removal and CH4 purification, which further broadens the application prospects of membrane separation technology in the field of unconventional natural gas purification.

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Effect of chirality and defects on tensile behavior of carbon nanotubes and graphene: Insights from molecular dynamics

Cited by 16 publications

References 63 publications

Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

Modelling the Crack Propagation and Analysis of the Inclined Crack Path in the Pipe With the Extended Finite Element Method and Molecular Dynamics Method

A High‐Performance N₂‐Selective MXene Membrane with Double Selectivity Mechanism for N₂/CH₄ Separation

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Effect of chirality and defects on tensile behavior of carbon nanotubes and graphene: Insights from molecular dynamics

Cited by 16 publications

References 63 publications

Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

Effect of Diameter, Temperature, and Boundary Defects on the Mechanical Properties of Single Wall Carbon Nanotubes by Molecular Dynamic Simulation

Modelling the Crack Propagation and Analysis of the Inclined Crack Path in the Pipe With the Extended Finite Element Method and Molecular Dynamics Method

A High‐Performance N2‐Selective MXene Membrane with Double Selectivity Mechanism for N2/CH4 Separation

Contact Info

Product

Resources

About

A High‐Performance N₂‐Selective MXene Membrane with Double Selectivity Mechanism for N₂/CH₄ Separation