Mathematical Treatise to Model Dihedral Energy in the Multiscale Modeling of Two-Dimensional Nanomaterials

2018 ◽  
Vol 85 (6) ◽  
Author(s):  
Sandeep Singh ◽  
B. P. Patel

An approximate mathematical treatise is proposed to improve the accuracy of multiscale models for nonlinear mechanics of two-dimensional (2D) nanomaterials by taking into account the contribution of dihedral energy term in the nonlinear constitutive model for the generalized deformation (three nonzero components of each strain and curvature tensors) of the corresponding continuum. Twelve dihedral angles per unit cell of graphene sheet are expressed as functions of strain and curvature tensor components. The proposed model is employed to study the bending modulus of graphene sheets under finite curvature. The atomic interactions are modeled using first- and second-generation reactive empirical bond order (REBO) potentials with the modifications in the former to include dihedral energy term for accurate prediction of bending stiffness coefficients. The constitutive law is obtained by coupling the atomistic and continuum deformations through Cauchy–Born rule. The present model will facilitate the investigations on the nonlinear mechanics of graphene sheets and carbon nanotubes (CNTs) with greater accuracy as compared to those reported in the literature without considering dihedral energy term in multiscale modeling.

2019 ◽  
Vol 141 (4) ◽  
Author(s):  
Sandeep Singh

A hierarchical multiscale finite element model is employed to investigate the effect of dihedral energy term on the numerical simulation of two-dimensional materials. The numerical examples of the carbon nanotubes and graphene sheets are studied employing a refined constitutive model in conjunction with a multiscale finite element method. The constitutive law refined with the greater accuracy on the bending modulus using second generation reactive empirical bond order potential with dihedral energy term is employed to investigate the linear and nonlinear response of the carbon nanotubes incorporating material and Green–Lagrange geometric nonlinearities. The inclusion of the dihedral energy term predicts bending modulus close to those of through first principle calculations. The deformations at the nanoscale and macroscopic scales are related through the Cauchy–Born rule. The effect of the dihedral energy term on the response of the carbon nanotubes is studied in detail. The governing equation of motion for the carbon nanotubes is formulated through Hamilton’s energy principle. The spatial approximation of the carbon nanotubes at the continuum scale is attained through the finite element method. The membrane locking in the circumferential strain is eliminated through the membrane consistent interpolation functions obtained through the least-square method.


Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 120
Author(s):  
Qing Peng

Although meta-generalized-gradient approximations (meta-GGAs) are believed potentially the most accurate among the efficient first-principles calculations, the performance has not been accessed on the nonlinear mechanical properties of two-dimensional nanomaterials. Graphene, like two-dimensional silicon carbide g-SiC, has a wide direct band-gap with applications in high-power electronics and solar energy. Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example. A close comparison suggests that the nonlinear mechanics predicted from SCAN are very similar to that of Perdew-Burke-Ernzerhof (PBE) formulated functional, a standard Density Functional Theory (DFT) functional. The improvement from SCAN calculation over PBE calculation is minor, despite the considerable increase of computing demand. This study could be helpful in selection of density functionals in simulations and modeling of mechanics of materials.


2007 ◽  
Author(s):  
Κωνσταντίνος Τσιγκλιφής

The dynamic behavior and the fashion of collapse of a free bubble play a significant role in the phenomenon of single cavitation bubble luminescence (SCBL) and single bubble sono-luminescence (SBSL), in which light is emitted during its breakdown. In SCBL, the bubble is produced by the application of a laser pulse, in the host liquid, with a duration of 10⁻¹⁵ sec (femtosecond bubbles) and 10⁻⁹ sec (nanosecond bubbles). The resulting bubbles have size of the order of 5 and 500 μm, respectively. The femtosecond bubbles display severe elongation with regards to the axis of symmetry, while light is not emitted during their collapse. In contrast, the nanosecond bubbles exhibit almost spherosymmetric shape initially and collapse producing light. A parametric study is conducted on the fashion of collapse of bubbles, of various sizes, for weak or strong elongation and vanishing small or large internal overpressure, considering axisymmetric oscillations with weak viscous effects. Further, an effort is made to reproduce, as close as possible, respective SCBL and SBSL experiments, aiming to investigate the effect of the initial asymmetry on the fashion of collapse and the velocity of the resulting jet during collapse. Recently, a significant number of applications in diagnostic and therapeutic medicine use the ability of microbubbles, encapsulated by an elastic membrane (contrast agents), to reflect the ultrasound waves. Initially, a model that predicts the backscatter signal of the microbubble as a function of the membrane properties, of the host liquid and the width and the frequency of the acoustic disturbances, is presented. This model predicts with accuracy the effect of the non linear membrane constitutive law on the microbubble response for large acoustic disturbances in comparison to experimental measurements. The control of cohesion of microbubbles is desirable in several applications, such as in quantitative evaluation of heart blood flow (contrast perfusion imaging). In order to gain understanding regarding its cohesion range, the large-amplitude axisymmetric oscillation and collapse of an encapsulated microbubble is examined. The shear stresses that develop on the membrane due to the bending moments are accounted for, based on the shell stability theory, and are determined by the scalar bending modulus. This is a measure of the shell resistance to bending and is introduced as an additional parameter, due to the anisotropy of the membrane elasticity along the interface and perpendicular to it. With the help of stability analysis, it is feasible to estimate the range of the parameters for shape oscillations of the microbubble, as well as for the buckling of the shell. In combination with the model of the spherosymmetric oscillations, a theoretical tool is developed for the characterisation of a microbubble with regards to its membrane elasticity, bending resistance and viscosity. Phase diagrams are constructed where the regions of stable or unstable oscillation of a microbubble are defined. Finally, axisymmetric simulations of the interaction of the external flow field and the encapsulated microbubble are performed, implementing a hybrid boundary-finite element method, in order to determine the conditions under which a jet is created during the oscillation of the microbubble; a phenomenon which is observed when a microbubble oscillates near the walls of neighbouring tissues.


2016 ◽  
Vol 120 (34) ◽  
pp. 19212-19224
Author(s):  
Seong Kyu Kim ◽  
Wenzhou Chen ◽  
Saeed Pourasad ◽  
Kwang S. Kim

2019 ◽  
Vol 21 (32) ◽  
pp. 17640-17654
Author(s):  
Shujuan Li ◽  
Burkhard Schmidt

Minimum energy structures of quasi-two dimensional ice confined between graphene sheets.


2018 ◽  
Vol 22 (5) ◽  
pp. 1496-1541 ◽  
Author(s):  
Vahid Tahouneh

In the present work, by considering the agglomeration effect of single-walled carbon nanotubes, free vibration characteristics of functionally graded nanocomposite sandwich sectorial plates are presented. The volume fractions of randomly oriented agglomerated single-walled carbon nanotubes are assumed to be graded in the thickness direction. To determine the effect of carbon nanotube agglomeration on the elastic properties of carbon nanotube-reinforced composites, a two-parameter micromechanical model of agglomeration is employed. In this research work, an equivalent continuum model based on the Eshelby–Mori–Tanaka approach is considered to estimate the effective constitutive law of the elastic isotropic medium (matrix) with oriented straight carbon nanotubes. The two-dimensional generalized differential quadrature method as an efficient and accurate numerical tool is used to discretize the equations of motion and to implement the various boundary conditions. The proposed sectorial plates are simply supported at radial edges, while all possible combinations of free, simply supported, and clamped boundary conditions are applied to the other two circular edges. The benefit of using the considered power-law distribution is to illustrate and present useful results arising from symmetric and asymmetric profiles. The effects of agglomeration, geometrical, and material parameters together with the boundary conditions on the frequency parameters of the sandwich functionally graded nanocomposite plates are investigated. It is shown that the natural frequencies of structure are seriously affected by the influence of carbon nanotubes agglomeration. This study serves as a benchmark for assessing the validity of numerical methods or two-dimensional theories used to analyze the sandwich sectorial plates.


2016 ◽  
Vol 18 (32) ◽  
pp. 22039-22046 ◽  
Author(s):  
YinBo Zhu ◽  
FengChao Wang ◽  
Jaeil Bai ◽  
Xiao Cheng Zeng ◽  
HengAn Wu

Water, when constrained between two graphene sheets and under ultrahigh pressure, can manifest dramatic differences from its bulk counterparts such as the van der Waals pressure induced water-to-ice transformation, known as the metastability limit of two-dimensional (2D) liquid.


Nanoscale ◽  
2014 ◽  
Vol 6 (6) ◽  
pp. 3344-3352 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Markus Pötschke ◽  
Gianaurelio Cuniberti

We developed a multiscale approach to explore the effective thermal conductivity of polycrystalline graphene sheets.


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