Mechanical Behavior and Structural Evolution of Carbon Nanotube Films and Fibers Under Tension: A Coarse-Grained Molecular Dynamics Study

Lu, Weibang; Liu, Xia; Li, Qingwen; Byun, Joon‐Hyung; Chou, Tsu‐Wei

doi:10.1115/1.4023684

Cited by 16 publications

(2 citation statements)

References 37 publications

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“…The system composed of SWCNTs is further characterized by temperature, pressure and total amount of SWCNTs. The above coarse-grained model has been successfully used to reproduce the microstructure and mechanical properties of CNT buckypapers [ 12 , 40 ], viscoelasticity of CNT buckypapers [ 30 , 36 ], energy dissipation of CNT buckypaper under impact [ 34 ] and mechanical properties of CNT yarns [ 41 , 42 , 43 ].…”

Section: Computational Model and Methodologymentioning

confidence: 99%

Carbon Nanotube Length Governs the Viscoelasticity and Permeability of Buckypaper

et al. 2017

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Abstract:The effects of carbon nanotube (CNT) length on the viscoelasticity and permeability of buckypaper, composed of (5,5) single-walled CNTs (SWCNTs), are systematically explored through large-scale coarse-grained molecular dynamics simulations. The SWCNT length is found to have a pronounced impact on the structure of buckypapers. When the SWCNTs are short, they are found to form short bundles and to be tightly packed, exhibit high density and small pores, while long SWCNTs are entangled together at a low density accompanied by large pores. These structure variations contribute to distinct performances in the viscoelasticity of buckypapers. The energy dissipation for buckypapers with long SWCNTs under cyclic shear loading is dominated by the attachment and detachment between SWCNTs through a zipping-unzipping mechanism. Thus, the viscoelastic characteristics of buckypapers, such as storage and loss moduli, demonstrate frequency-and temperature-independent behaviors. In contrast, the sliding-friction mechanism controls the energy dissipation between short SWCNTs when the buckypaper is under loading and unloading processes. Friction between short SWCNTs monotonically increases with rising length of SWCNTs and temperature. Therefore, the tan δ, defined as the ratio of the loss modulus over the storage modulus, of buckypaper with short SWCNTs also increases with the increment of temperature or SWCNT length, before the SWCNTs are entangled together. The permeability of buckypapers is further investigated by studying the diffusion of structureless particles within buckypapers, denoted by the obstruction factor (β). It is found to be linearly dependent on the volume fraction of SWCNTs, signifying a mass-dominated permeability, regardless of the structure variations induced by different SWCNT lengths. The present study provides a comprehensive picture of the structure-property relationship for buckypapers composed of SWCNTs. The methodology could be used for designing multifunctional buckypaper-based devices.

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Section: Computational Model and Methodologymentioning

confidence: 99%

Carbon Nanotube Length Governs the Viscoelasticity and Permeability of Buckypaper

et al. 2017

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“…In the construction of the molecular models, a periodic (5,5) SWCNT model with a diameter of 0.678 nm and a length of 6.0 nm is investigated, as shown in Fig. 1(a), which has been extensively adopted as the reinforcing filler in polymer/SWCNT nanocomposites [32,34]. For the PMMA polymer, isotactic PMMA (i-PMMA) is investigated here, which is widely used in various engineering application due to the excellent mechanical properties [35,36].…”

Section: Force Field and Molecular Modelmentioning

confidence: 99%

Multiscale Simulation of Temperature- and Pressure-dependent Nonlinear Dynamics of PMMA/CNT Composite Plates

Wang

Shi

Liu

et al. 2021

Preprint

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Owing to the excellent mechanical properties, polymethyl methacrylate (PMMA)/carbon nanotube (CNT) composite has been increasingly adopted in the aerospace field, which is usually subjected to various temperature conditions and supersonic aerodynamic loads. Using a molecular dynamics (MD)-based multiscale simulation, the nonlinear forced vibration of PMMA/CNT composite plate is investigated under coupled temperature and aerodynamic loads conditions. The longitudinal, transverse, and shear moduli of PMMA/single-walled CNT (SWCNT) nanocomposite obtained from MD simulation at different temperature and pressure levels are substituted into the extended rule of mixtures to establish the constitutive equations of PMMA/CNT composite plate. Meanwhile, Poisson’s ratio and thermal expansion coefficient of nanocomposite are used in the constitutive equations. Based on the third-order shear deformation theory, von-Karman nonlinear strain-displacement relation, and Hamilton’s principle, the partial differential equation of composite plate is derived, which is reduced into a set of coupled ordinary differential equations by applying Galerkin method and is solved using the fourth-order Runge-Kutta method. The phase portraits and time histories of composite plate are obtained under the complex loads including transverse harmonic excitation and aerodynamic pressure, which are applied to analyze the dynamic characteristics of system. This study reveals the nonlinear dynamic characteristics of PMMA/CNT composite plate, which contributes to the prediction of long-term performance of composite materials in aerospace field.

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Mechanics of CNT Network Materials

Kırca

2016

Advanced Computational Nanomechanics

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Mechanical Behavior and Structural Evolution of Carbon Nanotube Films and Fibers Under Tension: A Coarse-Grained Molecular Dynamics Study

Cited by 16 publications

References 37 publications

Carbon Nanotube Length Governs the Viscoelasticity and Permeability of Buckypaper

Carbon Nanotube Length Governs the Viscoelasticity and Permeability of Buckypaper

Multiscale Simulation of Temperature- and Pressure-dependent Nonlinear Dynamics of PMMA/CNT Composite Plates

Mechanics of CNT Network Materials

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