One-dimensional nonlocal elasticity for tensile single-walled carbon nanotubes: A molecular structural mechanics characterization

Malagù, Marcello; Benvenuti, Elena; Simone, A.

doi:10.1016/j.euromechsol.2015.06.009

Cited by 45 publications

(15 citation statements)

References 55 publications

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“…The higher the nanotube diameter is, the lower difference is found. This conclusion is in agreement with other mechanically-justified size effects reported in the literature, as the increase in the Young modulus to an asymptotic value [8,[13][14][15], or the analogous decrease of the preenergy with increasing diameters [8,20,23]. 3.…”

Section: Discussionsupporting

confidence: 92%

“…Hence, evaluating ∆ θ j and its partial derivatives from eqs. (13), the next values of the absolute error ε φ are obtained:…”

Section: Appendix B Error Estimation Between Potentials Into the Minimentioning

confidence: 99%

“…Since the honeycomb lattice of Carbon atoms in the nanotube has a complex behavior, it is inaccurate to state that the initial equilibrium configuration of SWCNTs is a perfect cylinder. In fact, some authors [4,13] have proved by means of nonlocal continuum models, that SWCNTs subjected to tensile stresses or electromechanically actuated, present end effects which separates the nanotube geometry from the cylindrical shape. Within atomistic simulations, the approach to the equilibrium geometry is often introduced [1,9,12,24,29] by decomposing the loading process into multiple stages and minimizing the total energy into each stage by means of some numerical algorithm (e.g.…”

Section: Introductionmentioning

confidence: 99%

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Energy approach to the unstressed geometry of single-walled carbon nanotubes

2016

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In this paper, the geometry of single-walled carbon nanotubes without any external loading is analyzed via an energy procedure. The nanotube is assumed to be inscribed into a perfect cylinder of unknown diameter, which is estimated by minimizing the total interatomic potential involved into a basic cell with several carbon atoms and their corresponding bonds. In this step, two interatomic potentials have been adopted in order to compare their influence on the obtained results. Our calculations show that the widely used conformal mapping is not the most suitable option to reproduce the geometry of single-walled nanotubes in absence of external loading. Likewise, a more accurate method to estimate the initial diameter of the nanotube is developed, yielding higher differences with smaller nanotubes in comparison with other published works. The present analysis can be useful in the framework of Molecular Mechanics or continuum models as an alternative way to introduce initial stresses (due to the curvature of the cylinder) in the mechanical analysis, against other involved methods.

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Section: Discussionsupporting

confidence: 92%

“…Hence, evaluating ∆ θ j and its partial derivatives from eqs. (13), the next values of the absolute error ε φ are obtained:…”

Section: Appendix B Error Estimation Between Potentials Into the Minimentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Energy approach to the unstressed geometry of single-walled carbon nanotubes

2016

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“…Hence, the effect of the polymer chains flexibility on the physical properties of the composite is not examined in this work. The modified Morse potential is employed to model the CNTs adopting the same parameters defined in our previous work . Further, the 12‐6 LJ potential has been considered for polymer‐polymer and polymer‐CNT non bonded interactions.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

A Molecular‐Dynamics Study of Size and Chirality Effects on Glass‐Transition Temperature and Ordering in Carbon Nanotube‐Polymer Composites

Malagù

Lyulin

Benvenuti

et al. 2016

Macro Theory & Simulations

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Molecular-dynamics simulations of single-walled carbon nanotubes (CNTs) embedded in a coarse-grained amorphous monodisperse polyethylene-like model system have been carried out. The roles of nanotube diameter and chirality on the physical and structural properties of the composite are thoroughly discussed for several CNTs with different diameter and chirality. It is shown that the glass-transition temperature of the polymer matrix increases with the diameter of the CNT while chirality effects are negligible. A denser and ordered layered region of polymer matrix is found in the vicinity of the nanotube surface. The density and ordering of this layer increases with the CNT diameter. All simulations indicate that chirality does not affect the atomic structure of the highly ordered layer surrounding the CNTs. Despite the simplicity of the polymer model, results of this study are qualitatively comparable with those obtained from experiments and numerical simulations that consider a chemically specific polymer matrix.

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“…Malagu et al. [11] studied one‐dimensional nonlocal elasticity for tensile single‐walled carbon nanotubes through a molecular structural mechanics characterization. Khurana and Tomar [12] extended the theory of nonlocal elasticity to nonlocal theory of microstretch elasticity and then they investigated wave propagation in nonlocal microstretch solid.…”

Section: Introductionmentioning

confidence: 99%

Waves in nonlocal thermoelastic solids of type III

Sarkar¹,

Bachher

Das³

et al. 2020

Z Angew Math Mech

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In this paper, the propagation of time-harmonic thermoelastic plane waves is studied in an infinite nonlocal elastic continuum. The type III Green-Naghdi model (with energy dissipation) of generalized thermoelasticity and the Eringen's nonlocal elasticity model are adopted to address this problem. We found two sets of the coupled longitudinal waves which are dispersive in nature and experience attenuation. In addition to the coupled waves, there also exists one independent vertically shear-type wave which is dispersive but experiences no attenuation. All these waves are found to be influenced by the elastic nonlocality parameter. Furthermore, the shear-type wave is found to face a critical frequency, while the coupled longitudinal waves may face critical frequencies conditionally. Reflection phenomenon of an incident coupled longitudinal waves from a rigid and thermally insulated boundary surface of a homogeneous and isotropic nonlocal thermoelastic half-space is investigated. Using these boundary conditions, the formulae for various reflection coefficients and their respective energy ratios are presented. For a particular model, various graphs are plotted to analyze the behavior of the phase speeds, reflection coefficients and their respective energy ratios.The amplitude ratios of the reflected waves and their respective energy ratios are determined analytically. For a particular model, the effect of elastic nonlocality parameter on the variations of phase speeds, attenuation coefficients, amplitude ratios and corresponding energy ratios of the reflected waves are presented graphically. Finally, analysis of the various results have been interpreted. K E Y W O R D Sdispersion, energy partition, green-nagdhi model, nonlocal, reflection

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One-dimensional nonlocal elasticity for tensile single-walled carbon nanotubes: A molecular structural mechanics characterization

Cited by 45 publications

References 55 publications

Energy approach to the unstressed geometry of single-walled carbon nanotubes

Energy approach to the unstressed geometry of single-walled carbon nanotubes

A Molecular‐Dynamics Study of Size and Chirality Effects on Glass‐Transition Temperature and Ordering in Carbon Nanotube‐Polymer Composites

Waves in nonlocal thermoelastic solids of type III

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