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Artykuły w czasopismach na temat „Finite Graphene Sheets”

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Data publikacji: 6 września 2023

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1

Ahmadi, M., R. Ansari, and S. Rouhi. "Investigating the thermal conductivity of concrete/graphene nanocomposite by a multi-scale modeling approach." International Journal of Modern Physics B 32, no. 14 (2018): 1850171. http://dx.doi.org/10.1142/s0217979218501710.

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In this paper, a multi-scale modeling approach is used to study the effect of adding graphene sheets to concrete matrix on the thermal conductivity of the concrete. By computing the thermal conductivity of the graphene along the armchair and zigzag directions using molecular dynamics (MO) simulations, it is shown that the graphene sheets have orthotropic thermal behavior. Therefore, at the upper scale, in which the finite element (FE) method is used to obtain the thermal conductivity of the concrete/graphene nanocomposites, the graphene sheets are considered as orthotropic continuous sheets. It is shown that the improvement of the concrete thermal conductivity by adding the graphene sheets is directly related to the graphene sheet volume percentage and cross-sectional dimensions.
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2

Zhen, Cai Ru, Yu Li Chen, Chuan Qiao, and Qi Jun Liu. "Atomistic Simulation on Buckling Behavior of Monolayer Graphene." Advanced Materials Research 1095 (March 2015): 35–38. http://dx.doi.org/10.4028/www.scientific.net/amr.1095.35.

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The buckling behavior of monolayer graphene sheets with simple-supported, clamped-free and clamped-clamped boundary conditions is investigated by the atomic-scale finite method (AFEM). The initial static equilibrium state of monolayer graphene sheet is obtained in the simulation as a waved configuration which is close to the real graphene observed in experiments. With the increase of compressive displacement, the force displays three stages: linear increasing, nonlinear increasing and decreasing slowly after a sudden drop. Different from the prediction by classical theory, the critical buckling loads of graphene sheets with different boundary conditions are similar, which is attributed to the initial waved configuration of the monolayer graphene sheets.
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3

Petrushenko, Igor K. "DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets." Advances in Materials Science and Engineering 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/262513.

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Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. The ionization process induces large changes in the structure of the studied sheets of graphene; “horizontal” and “vertical” bond lengths have different patterns of alternation. It was also established that the HOMO electron density distribution in the neutral graphene sheet affects its size upon ionization. The evolution of IPs of graphene sheets towards their work functions was discussed.
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4

Kazemi, Seyedeh Alieh, Sadegh Imani Yengejeh, and Andreas Öchsner. "On the Modeling of Eigenmodes and Eigenfrequencies of Carbon Graphene Sheets under the Influence of Vacancy Defects." Journal of Nano Research 38 (January 2016): 101–6. http://dx.doi.org/10.4028/www.scientific.net/jnanor.38.101.

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The vibrational behavior of defected graphene sheets was investigated via finite element analysis. The simulations were carried out for perfect and imperfect nanosheets. This study was conducted to examine the influence of vacant sites on these nanostructures. In the current study, a graphene sheet is considered as a space frame. The natural frequency and corresponding mode shapes of the perfect and defective nanosheets were obtained and compared. Results are presented as diagrams stating the natural frequency of graphene sheets with respect to the amount of vacancy defects. The results indicate that the natural frequency of nanosheets reduced by introducing atomic defects to the configuration of these nanomaterials. Such impurities lower the vibrational stability of graphene sheets.
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5

Wang, Xiunan, Yi Liu, Jingcheng Xu, et al. "Molecular Dynamics Study of Stability and Diffusion of Graphene-Based Drug Delivery Systems." Journal of Nanomaterials 2015 (2015): 1–14. http://dx.doi.org/10.1155/2015/872079.

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Graphene, a two-dimensional nanomaterial with unique biomedical properties, has attracted great attention due to its potential applications in graphene-based drug delivery systems (DDS). In this work graphene sheets with various sizes and graphene oxide functionalized with polyethylene glycol (GO-PEG) are utilized as nanocarriers to load anticancer drug molecules including CE6, DOX, MTX, and SN38. We carried out molecular dynamics calculations to explore the energetic stabilities and diffusion behaviors of the complex systems with focuses on the effects of the sizes and functionalization of graphene sheets as well as the number and types of drug molecules. Our study shows that the binding of graphene-drug complex is favorable when the drug molecules and finite graphene sheets become comparable in sizes. The boundaries of finite sized graphene sheets restrict the movement of drug molecules. The double-side loading often slows down the diffusion of drug molecules compared with the single-side loading. The drug molecules bind more strongly with GO-PEG than with pristine graphene sheets, demonstrating the advantages of functionalization in improving the stability and biocompatibility of graphene-based DDS.
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6

Dobrescu, Oana-Ancuta, and M. Apostol. "Tight-binding approximation for bulk and edge electronic states in graphene." Canadian Journal of Physics 93, no. 5 (2015): 580–84. http://dx.doi.org/10.1139/cjp-2014-0313.

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The tight-binding approximation is employed here to investigate electronic bulk and edge (“surface”) states in semi-infinite graphene sheets and graphene monolayer ribbons with various edge terminations (zigzag, horseshoe, and armchair edges). It is shown that edge states do not exist for a uniform hopping (transfer) matrix. The problem is generalized to include edge elements of the hopping matrix distinct from the infinite-sheet (“bulk”) ones. In this case, semi-infinite graphene sheets with zigzag or horseshoe edges exhibit edge states, while semi-infinite graphene sheets with armchair edges do not. The energy of the edge states lies above the (zero) Fermi level. Similarly, symmetric graphene ribbons with zigzag or horseshoe edges exhibit edge states, while ribbons with asymmetric edges (zigzag and horseshoe) do not. It is also shown how to construct the “reflected” solutions (bulk states) for the intervening equations with finite differences both for semi-infinite sheets and ribbons.
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7

REDDY, C. D., S. RAJENDRAN, and K. M. LIEW. "EQUIVALENT CONTINUUM MODELING OF GRAPHENE SHEETS." International Journal of Nanoscience 04, no. 04 (2005): 631–36. http://dx.doi.org/10.1142/s0219581x05003528.

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Carbon nanotubes have drawn tremendous interest due to their excellent mechanical and electronic properties. Carbon nanotubes have a similar molecular structure as that of graphene sheets. Hence, characterization of mechanical properties of graphene sheet based on equivalent continuum modelling is of considerable importance. Our initial studies are carried out on a single carbon ring/cell. The ring is then modelled as a truss (finite) element assemblage and equivalent Young's modulus is computed for a few fundamental modes. Next, these studies have been extended to model graphene sheet as a planar continuum to determine the mechanical properties (Young's modulus, shear modulus and Poisson's ratio) for typical modes of deformation. Further research is in progress to investigate how this set of different values can be integrated together towards a meaningful continuum characterization of the inherent discrete structure.
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8

Bocko, J., and P. Lengvarský. "Elastic modulus of defected graphene sheets." IOP Conference Series: Materials Science and Engineering 1199, no. 1 (2021): 012021. http://dx.doi.org/10.1088/1757-899x/1199/1/012021.

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Abstract In this paper, the elastic modulus of single-layered graphene sheets (SLGSs) with and without defects is investigated using the finite element method. The SLGSs with two chiralities (armchair and zigzag) are modeled by beam elements. At first, the SLGSs without defects are investigated then the carbon atoms and corresponding beam elements are removed and the elastic modulus of SLGSs is determined. The increasing number of defects apparently decreased the elastic modulus of graphene sheets.
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9

Bocko, Jozef, and Pavol Lengvarský. "Buckling analysis of graphene nanosheets by the finite element method." MATEC Web of Conferences 157 (2018): 06002. http://dx.doi.org/10.1051/matecconf/201815706002.

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The paper is devoted to the problems related to buckling analysis of graphene sheets without and with vacancies in the structure under different boundary conditions. The analysis was performed by the classical numerical treatment – the finite element method (FEM). The graphene sheets were modelled by beam elements. Interatomic relations between carbon atoms in the structure were represented by the beams connecting individual atoms. The behaviour of the beam as structural element was based on the properties that were established from relations of molecular mechanics. The vacancies in single layer graphene sheets (SLGSs) were created by elimination of randomly chosen atoms and corresponding beam elements connected to the atoms in question. The computations were accomplished for different percentage of atom vacancies and the results represent an obvious fact that the critical buckling force decreases for increased percentage of vacancies in the structure. The numerical results are represented in form of graphs.
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10

Yengejeh, Sadegh Imani, Seyedeh Alieh Kazemi, Oleksandr Ivasenko, and Andreas Öchsner. "Simulations of Graphene Sheets Based on the Finite Element Method and Density Functional Theory: Comparison of the Geometry Modeling under the Influence of Defects." Journal of Nano Research 47 (May 2017): 128–35. http://dx.doi.org/10.4028/www.scientific.net/jnanor.47.128.

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In the present research, imperfect graphene sheets were generated and their vibrational property was studied via finite element analysis. The effect of vacant sites in the arrangement of these nano-structures was examined. The fundamental frequency of the defect free and imperfect nano-sheets was acquired based on two different approaches. The first approach was a pure finite element simulation. The second approach for comparison purpose was a recently reported refined finite element simulation at which the vicinity of a defect was first evaluated according to the density functional theory (DFT) and then the refined geometry was implemented into a finite element model. The findings of this research show that the fundamental frequency of graphene sheets decreases by presenting microscopic imperfection to the formation of these nano-materials. In addition, it was pointed out that the geometry based on the more precise DFT simulations gives a higher decrease in the fundamental frequency of the sheets for all considered cases.
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11

Shi, Jiajia, Liu Chu, and Robin Braun. "A Kriging Surrogate Model for Uncertainty Analysis of Graphene Based on a Finite Element Method." International Journal of Molecular Sciences 20, no. 9 (2019): 2355. http://dx.doi.org/10.3390/ijms20092355.

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Due to the inevitable presence of random defects, unpredictable grain boundaries in macroscopic samples, stress concentration at clamping points, and unknown load distribution in the investigation of graphene sheets, uncertainties are crucial and challenging issues that require more exploration. The application of the Kriging surrogate model in vibration analysis of graphene sheets is proposed in this study. The Latin hypercube sampling method effectively propagates the uncertainties in geometrical and material properties of the finite element model. The accuracy and convergence of the Kriging surrogate model are confirmed by a comparison with the reported references. The uncertainty analysis for both Zigzag and Armchair graphene sheets are compared and discussed.
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12

Yang, Bo, and N. Vijayanand. "Multiscale Fracture in Peeling of Highly Oriented Pyrolytic Graphite." Key Engineering Materials 560 (July 2013): 71–86. http://dx.doi.org/10.4028/www.scientific.net/kem.560.71.

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Micromechanical cleavage is one of the methods used for isolation of single-and few-layer graphene sheets from bulk graphite. On the surface of peeled graphite flakes, nanosteps of precisely multiple-layer thickness are often observed. The nanosteps are believed to be termination edge of graphene sheets and formed by tearing graphene sheets sandwiched in the mouth of a main cleavage crack during the peeling process. In the present work, we introduce a continuum model to examine the peeling process that involves multiple fractures: the main cleavage fracture at the microscale, delamination of a graphene sheet from bulk graphite at the nanoscale, and tearing fracture of graphene at the atomistic scale. We apply von Karman's plate theory to model the graphene layer, the elastic fracture mechanics for the microscale cleavage crack, and a cohesive zone model for the nanoscale interlayer delamination and for the lattice-scale tearing fracture as well. With a reliable empirical interlayer potential, we could reveal the characteristic length scales involved in the multiscale fracture process. We show that the graphene layer is locally stretched to fracture in mode-I when von Karman's finite deflection effect in a plate is invoked, although the loading by the sandwiching cleavage crack faces is nominally tearing in mode-III.
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13

LU, QIANG, and RUI HUANG. "NONLINEAR MECHANICS OF SINGLE-ATOMIC-LAYER GRAPHENE SHEETS." International Journal of Applied Mechanics 01, no. 03 (2009): 443–67. http://dx.doi.org/10.1142/s1758825109000228.

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The unique lattice structure and properties of graphene have drawn tremendous interests recently. By combining continuum and atomistic approaches, this paper investigates the mechanical properties of single-atomic-layer graphene sheets. A theoretical framework of nonlinear continuum mechanics is developed for graphene under both in-plane and bending deformation. Atomistic simulations are carried out to deduce the effective mechanical properties. It is found that graphene becomes highly nonlinear and anisotropic under finite-strain uniaxial stretch, and coupling between stretch and shear occurs except for stretching in the zigzag and armchair directions. The theoretical strength (fracture strain and fracture stress) of perfect graphene lattice also varies with the chiral direction of uniaxial stretch. By rolling graphene sheets into cylindrical tubes of various radii, the bending modulus of graphene is obtained. Buckling of graphene ribbons under uniaxial compression is simulated and the critical strain for the onset of buckling is compared to a linear buckling analysis.
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14

Chu, Liu, Jiajia Shi, and Shujun Ben. "Buckling Analysis of Vacancy-Defected Graphene Sheets by the Stochastic Finite Element Method." Materials 11, no. 9 (2018): 1545. http://dx.doi.org/10.3390/ma11091545.

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Vacancy defects are unavoidable in graphene sheets, and the random distribution of vacancy defects has a significant influence on the mechanical properties of graphene. This leads to a crucial issue in the research on nanomaterials. Previous methods, including the molecular dynamics theory and the continuous medium mechanics, have limitations in solving this problem. In this study, the Monte Carlo-based finite element method, one of the stochastic finite element methods, is proposed and simulated to analyze the buckling behavior of vacancy-defected graphene. The critical buckling stress of vacancy-defected graphene sheets deviated within a certain range. The histogram and regression graphs of the probability density distribution are also presented. Strengthening effects on the mechanical properties by vacancy defects were detected. For high-order buckling modes, the regularity and geometrical symmetry in the displacement of graphene were damaged because of a large amount of randomly dispersed vacancy defects.
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15

López-Urías, F., J. A. Rodríguez-Manzo, E. Muñoz-Sandoval, M. Terrones, and H. Terrones. "Magnetic response in finite carbon graphene sheets and nanotubes." Optical Materials 29, no. 1 (2006): 110–15. http://dx.doi.org/10.1016/j.optmat.2006.03.025.

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16

Khandoker, N., S. Islam, and Y. S. Hiung. "Finite element simulation of mechanical properties of graphene sheets." IOP Conference Series: Materials Science and Engineering 206 (June 2017): 012057. http://dx.doi.org/10.1088/1757-899x/206/1/012057.

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17

Wang, Jicheng, Baojie Tang, Xiushan Xia, and Shutian Liu. "Active Multiple Plasmon-Induced Transparency with Graphene Sheets Resonators in Mid-Infrared Frequencies." Journal of Nanomaterials 2016 (2016): 1–8. http://dx.doi.org/10.1155/2016/3678578.

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A multiple plasmon-induced transparency (PIT) device operated in the mid-infrared region has been proposed. The designed model is comprised of one graphene ribbon as main waveguide and two narrow graphene sheets resonators. The phase coupling between two graphene resonators has been investigated. The multimode PIT resonances have been found in both cases and can be dynamically tuned via varying the chemical potential of graphene resonators without optimizing its geometric parameters. In addition, this structure can get multiple PIT effect by equipping extra two sheets on the symmetric positions of graphene waveguide. The simulation results based on finite element method (FEM) are in good agreement with the resonance theory. This work may pave new way for graphene-based thermal plasmonic devices applications.
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18

Motamedi, Mohsen, Amirhossein Naghdi, Ayesha Sohail, and Zhiwu Li. "Effect of elastic foundation on vibrational behavior of graphene based on first-order shear deformation theory." Advances in Mechanical Engineering 10, no. 12 (2018): 168781401881462. http://dx.doi.org/10.1177/1687814018814624.

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In this study, an investigation of “the free vibrations of hollow circular plates’’ is reported. The study is based on elastic foundation and the results depicted are further extended to study the special case of “graphene sheets.’’ The first-order shear deformation theory is applied to study the elastic properties of the material. A hollow circular sheet is modeled and the vibrations are simulated with the aid of finite element method. The results obtained are in good agreement with the theoretical findings. After the validation, a model of graphene is presented. Graphene contains a layer of honeycomb carbon atoms. Inside a layer, each carbon atom C is attached to three other carbon atoms and produces a sheet of hexagonal array. A 25 nm × 25 nm graphene sheet is modeled and simulated using the validated technique, that is, via the first-order shear deformation theory. The key findings of this study are the vibrational frequencies and vibrational mode shapes.
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19

Chu, Liu, Jiajia Shi, Eduardo Souza de Cursi, Xunqian Xu, Yazhou Qin, and Hongliang Xiang. "Monte Carlo-Based Finite Element Method for the Study of Randomly Distributed Vacancy Defects in Graphene Sheets." Journal of Nanomaterials 2018 (October 10, 2018): 1–12. http://dx.doi.org/10.1155/2018/3037063.

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This paper proposed an effective stochastic finite element method for the study of randomly distributed vacancy defects in graphene sheets. The honeycomb lattice of graphene is represented by beam finite elements. The simulation results of the pristine graphene are in accordance with literatures. The randomly dispersed vacancies are propagated and performed in graphene by integrating Monte Carlo simulation (MCS) with the beam finite element model (FEM). The results present that the natural frequencies of different vibration modes decrease with the augment of the vacancy defect amount. When the vacancy defect reaches 5%, the regularity and geometrical symmetry of displacement and rotation in vibration behavior are obviously damaged. In addition, with the raise of vacancy defects, the random dispersion position of vacancy defects increases the variance in natural frequencies. The probability density distributions of natural frequencies are close to the Gaussian and Weibull distributions.
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20

Xu, Wei, Lifeng Wang, and Jingnong Jiang. "Strain Gradient Finite Element Analysis on the Vibration of Double-Layered Graphene Sheets." International Journal of Computational Methods 13, no. 03 (2016): 1650011. http://dx.doi.org/10.1142/s0219876216500110.

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A nonlocal Kirchhoff plate model with the van der Waals (vdW) interactions taken into consideration is developed to study the vibration of double-layered graphene sheets (DLGS). The dynamic equations of multi-layered Kirchhoff plate are derived based on strain gradient elasticity. An explicit formula is derived to predict the natural frequency of the DLGS with all edges simply supported. Then a 4-node 24-degree of freedom (DOF) Kirchhoff plate element is developed to discretize the higher order partial differential equations with the small scale effect taken into consideration by the theory of virtual work. It can be directly used to predict the scale effect on the vibrational DLGS with different boundary conditions. A good agreement between finite element method (FEM) results and theoretical natural frequencies of the vibration simply supported double-layered graphene sheet (DLGS) validates the reliability of the FEM. Finally, this new FEM is used to investigate the effect of vdW coefficients, sizes, nonlocal parameters, vibration mode and boundary conditions on the vibration behaviors of DLGS.
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21

Ramezanali, M. R., M. M. Vazifeh, Reza Asgari, Marco Polini, and A. H. MacDonald. "Finite-temperature screening and the specific heat of doped graphene sheets." Journal of Physics A: Mathematical and Theoretical 42, no. 21 (2009): 214015. http://dx.doi.org/10.1088/1751-8113/42/21/214015.

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22

Honarmand, M., and M. Moradi. "Crack propagation of nano-graphene sheets by scaled boundary finite element." Materials Research Express 6, no. 2 (2018): 025038. http://dx.doi.org/10.1088/2053-1591/aaee23.

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23

Papadimopoulos, Athanasios N., Stamatios A. Amanatiadis, Nikolaos V. Kantartzis, Theodoros T. Zygiridis, and Theodoros D. Tsiboukis. "Rigorous time-domain analysis of statistically oriented graphene sheet fluctuations." COMPEL - The international journal for computation and mathematics in electrical and electronic engineering 36, no. 5 (2017): 1351–63. http://dx.doi.org/10.1108/compel-02-2017-0105.

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Purpose Important statistical variations are likely to appear in the propagation of surface plasmon polariton waves atop the surface of graphene sheets, degrading the expected performance of real-life THz applications. This paper aims to introduce an efficient numerical algorithm that is able to accurately and rapidly predict the influence of material-based uncertainties for diverse graphene configurations. Design/methodology/approach Initially, the surface conductivity of graphene is described at the far infrared spectrum and the uncertainties of its main parameters, namely, the chemical potential and the relaxation time, on the propagation properties of the surface waves are investigated, unveiling a considerable impact. Furthermore, the demanding two-dimensional material is numerically modeled as a surface boundary through a frequency-dependent finite-difference time-domain scheme, while a robust stochastic realization is accordingly developed. Findings The mean value and standard deviation of the propagating surface waves are extracted through a single-pass simulation in contrast to the laborious Monte Carlo technique, proving the accomplished high efficiency. Moreover, numerical results, including graphene’s surface current density and electric field distribution, indicate the notable precision, stability and convergence of the new graphene-based stochastic time-domain method in terms of the mean value and the order of magnitude of the standard deviation. Originality/value The combined uncertainties of the main parameters in graphene layers are modeled through a high-performance stochastic numerical algorithm, based on the finite-difference time-domain method. The significant accuracy of the numerical results, compared to the cumbersome Monte Carlo analysis, renders the featured technique a flexible computational tool that is able to enhance the design of graphene THz devices due to the uncertainty prediction.
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24

Yang, Jianfeng, Jingjing Yang, and Ming Huang. "Single-mode cylindrical graphene plasmon waveguide." Modern Physics Letters B 30, no. 22 (2016): 1650268. http://dx.doi.org/10.1142/s0217984916502687.

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A cylindrical graphene plasmon waveguide (CGPW) which consists of two rolled graphene ribbons, a dielectric core and a dielectric interlayer is proposed. An analytical model for the single-mode condition and cutoff frequency of high-order graphene surface plasmon (GSP) modes is presented and verified by finite element method (FEM) simulations. Single-mode operation region of CGPW is identified in the frequency–radius space. By varying the separation between two graphene sheets and the Fermi level of graphene, a large tunability of the mode behavior is also demonstrated. The proposed structure may provide a new freedom to manipulate GSPs, and would lead to novel applications in optics.
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25

Li, Xin-Liang, and Jian-Gang Guo. "Theoretical Investigation on Failure Strength and Fracture Toughness of Precracked Single-Layer Graphene Sheets." Journal of Nanomaterials 2019 (February 14, 2019): 1–11. http://dx.doi.org/10.1155/2019/9734807.

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Young’s modulus, failure strength, and failure strain of precracked graphene are investigated via finite element method based on molecular structure mechanics in this research. The influence of distribution, length, and orientation of precrack and graphene sizes on these mechanical properties is analyzed. The ratio of precrack length and graphene width is defined as P value, and its particular value Pc can be found, at which the variation trends of Young’s modulus, failure strength, and strain have changes with increasing P value. In addition, the fracture toughness of precracked graphene is investigated, and the stress intensity factor (SIF) is calculated according to the Griffith criterion in classical fracture mechanics. The numerical values of the SIF are about 3.20-3.37 MPa√m, which are compared with the experimental results, and the simulations verify the applicability of the classical fracture mechanics to graphene.
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26

Van Londersele, Arne, Daniël De Zutter, and Dries Vande Ginste. "Full-Wave Analysis of the Shielding Effectiveness of Thin Graphene Sheets with the 3D Unidirectionally Collocated HIE-FDTD Method." International Journal of Antennas and Propagation 2017 (2017): 1–8. http://dx.doi.org/10.1155/2017/5860854.

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Graphene-based electrical components are inherently multiscale, which poses a real challenge for finite-difference time-domain (FDTD) solvers due to the stringent time step upper bound. Here, a unidirectionally collocated hybrid implicit-explicit (UCHIE) FDTD method is put forward that exploits the planar structure of graphene to increase the time step by implicitizing the critical dimension. The method replaces the traditional Yee discretization by a partially collocated scheme that allows a more accurate numerical description of the material boundaries. Moreover, the UCHIE-FDTD method preserves second-order accuracy even for nonuniform discretization in the direction of collocation. The auxiliary differential equation (ADE) approach is used to implement the graphene sheet as a dispersive Drude medium. The finite grid is terminated by a uniaxial perfectly matched layer (UPML) to permit open-space simulations. Special care is taken to elaborate on the efficient implementation of the implicit update equations. The UCHIE-FDTD method is validated by computing the shielding effectiveness of a typical graphene sheet.
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27

Tsiamaki, Androniki S., and Nick K. Anifantis. "Finite Element Simulation of the Thermo-mechanical Response of Graphene Reinforced Nanocomposites." MATEC Web of Conferences 188 (2018): 01016. http://dx.doi.org/10.1051/matecconf/201818801016.

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The research for new materials that can withstand extreme temperatures and present good mechanical behavior is of great importance. The interest is highly focused on the utilization of composites reinforced by nanomaterials. To cope with this goal the present work studies the mechanical response of graphene reinforced nanocomposite structures subjected to temperature changes. A computational finite element model has been developed that accounts for both the reinforcement and the matrix material phases. The model developed is based on both the continuum theory and the molecular mechanics theory, for the simulation of the three different material phases of the composite, respectively, i.e. the matrix, the intermediate transition phase and the reinforcement. Considering this model, the mechanical response of an appropriate representative volume element of the nanocomposite is simulated under various temperature changes. The study involves different types of reinforcement composed from either monolayer or multilayer graphene sheets. Apart from the investigation of the behavior of a nanocomposite with each particular type of the reinforcement, comparisons are also presented between them in order to reveal optimized material combinations. The principal parameters taken into consideration, which contribute also to the mechanical behavior of the nanocomposite, are its size, the sheet multiplicity as well as the volume fraction.
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28

Petrushenko, Igor K. "[2+1] Cycloaddition of dichlorocarbene to finite-size graphene sheets: DFT study." Monatshefte für Chemie - Chemical Monthly 145, no. 6 (2014): 891–96. http://dx.doi.org/10.1007/s00706-014-1181-1.

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Ansari, R., R. Rajabiehfard, and B. Arash. "Nonlocal finite element model for vibrations of embedded multi-layered graphene sheets." Computational Materials Science 49, no. 4 (2010): 831–38. http://dx.doi.org/10.1016/j.commatsci.2010.06.032.

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Jaroniek, Mieczysław, Leszek Czechowski, Łukasz Kaczmarek, Tomasz Warga, and Tomasz Kubiak. "A New Approach of Mathematical Analysis of Structure of Graphene as a Potential Material for Composites." Materials 12, no. 23 (2019): 3918. http://dx.doi.org/10.3390/ma12233918.

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The new analysis of a simplified plane model of single-layered graphene is presented in this work as a potential material for reinforcement in ultralight and durable composites. However, owing to the clear literature discrepancies regarding the mechanical properties of graphene, it is extremely difficult to conduct any numerical analysis to design parts of machines and devices made of composites. Therefore, it is necessary to first systemize the analytical and finite element method (FEM) calculations, which will synergize mathematical models, used in the analysis of mechanical properties of graphene sheets, with the very nature of the chemical bond. For this reason, the considered model is a hexagonal mesh simulating the bonds between carbon atoms in graphene. The determination of mechanical properties of graphene was solved using the superposition method and finite element method. The calculation of the graphene tension was performed for two main directions of the graphene arrangement: armchair and zigzag. The computed results were verified and referred to articles and papers in the accessible literature. It was stated that in unloaded flake of graphene, the equilibrium of forces exists; however, owing to changes of inter-atom distance, the inner forces occur, which are responsible for the appearance of strains.
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31

Li, Xinliang, and Jiangang Guo. "Numerical Investigation of the Fracture Properties of Pre-Cracked Monocrystalline/Polycrystalline Graphene Sheets." Materials 12, no. 2 (2019): 263. http://dx.doi.org/10.3390/ma12020263.

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The fracture properties of pre-cracked monocrystalline/polycrystalline graphene were investigated via a finite element method based on molecular structure mechanics, and the mode I critical stress intensity factor (SIF) was calculated by the Griffith criterion in classical fracture mechanics. For monocrystalline graphene, the size effects of mode I fracture toughness and the influence of crack width on the mode I fracture toughness were investigated. Moreover, it was found that the ratio of crack length to graphene width has a significant influence on the mode I fracture toughness. For polycrystalline graphene, the strain energy per unit area at different positions was calculated, and the initial fracture site (near grain boundary) was deduced from the variation tendency of the strain energy per unit area. In addition, the effects of misorientation angle of the grain boundary (GB) and the distance between the crack tip and GB on mode I fracture toughness were also analyzed. It was found that the mode I fracture toughness increases with increasing misorientation angle. As the distance between the crack tip and GB increases, the mode I fracture toughness first decreases and then tends to stabilize.
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32

Makwana, Manisha, Ajay M. Patel, Ankit D. Oza, et al. "Effect of Mass on the Dynamic Characteristics of Single- and Double-Layered Graphene-Based Nano Resonators." Materials 15, no. 16 (2022): 5551. http://dx.doi.org/10.3390/ma15165551.

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Graphene has been widely and extensively used in mass sensing applications. The present study focused on exploring the use of single-layer graphene (SLG) and double-layer graphene (DLG) as sensing devices. The dynamic analysis of SLG and DLG with different boundary conditions (BDs) and length was executed using the atomistic finite element method (AFEM). SLG and DLG sheets were modelled and considered as a space–frame structure similar to a 3D beam. Spring elements (Combin14) were used to identify the interlayer interactions between two graphene layers in the DLG sheet due to the van der Waals forces. Simulations were carried out to visualize the behavior of the SLG and DLG subjected to different BDs and when used as mass sensing devices. The variation in frequency was noted by changing the length and applied mass of the SLGs and DLGs. The quantity of the frequency was found to be highest in the armchair SLG (6, 6) for a 50 nm sheet length and lowest in the chiral SLG (16, 4) for a 20 nm sheet length in the bridged condition. When the mass was 0.1 Zg, the frequency for the zigzag SLG (20, 0) was higher in both cases. The results show that the length of the sheet and the various mass values have a significant impact on the dynamic properties. The present research will contribute to the ultra-high frequency nano-resonance applications.
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33

Ge, Yong, Hong-Xiang Sun, Yi-Jun Guan, and Gan-He Zeng. "Finite temperature effect on mechanical properties of graphene sheets with various grain boundaries." Chinese Physics B 25, no. 6 (2016): 066104. http://dx.doi.org/10.1088/1674-1056/25/6/066104.

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34

Arash, B., Q. Wang, and K. M. Liew. "Wave propagation in graphene sheets with nonlocal elastic theory via finite element formulation." Computer Methods in Applied Mechanics and Engineering 223-224 (June 2012): 1–9. http://dx.doi.org/10.1016/j.cma.2012.02.002.

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35

Linh, Dang Khanh, and Nguyen Quoc Khanh. "Charged impurity scattering in bilayer-graphene double layers." International Journal of Modern Physics B 34, no. 27 (2020): 2050254. http://dx.doi.org/10.1142/s0217979220502549.

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We consider a double-layer system made of two parallel bilayer graphene sheets separated by a dielectric medium. We calculate the finite-temperature electrical conductivity of the first layer due to charged impurities located in two layers. We study the effects of temperature, interlayer distance, dielectric constants and impurity concentration, carrier concentration on the electrical conductivity. We show the importance of charged impurities located in layer II in determining electrical conductivity of the first layer for small interlayer distance. The results in this paper give us more understanding about the long-range charged impurity scattering in bilayer graphene under the effect of the second one.
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36

Lv, Ruicong, Haichang Guo, Lei Kang, et al. "Thermally Conductive and Electrically Insulating Epoxy Composites Filled with Network-like Alumina In Situ Coated Graphene." Nanomaterials 13, no. 15 (2023): 2243. http://dx.doi.org/10.3390/nano13152243.

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With the rapid development of the electronics industry, there is a growing demand for packaging materials that possess both high thermal conductivity (TC) and low electrical conductivity (EC). However, traditional insulating fillers such as boron nitride, aluminum nitride, and alumina (Al2O3) have relatively low intrinsic TC. When graphene, which exhibits both superhigh TC and EC, is used as a filler to fill epoxy resin, the TC of blends can be much higher than that of blends containing more traditional fillers. However, the high EC of graphene limits its application in cases where electrical insulation is required. To address this challenge, a method for coating graphene sheets with an in situ grown Al2O3 layer has been proposed for the fabrication of epoxy-based composites with both high TC and low EC. In the presence of a cationic surfactant, a dense Al2O3 layer with a network structure can be formed on the surface of graphene sheets. When the total content of Al2O3 and graphene mixed filler reached 30 wt%, the TC of the epoxy composite reached 0.97 W m−1 K−1, while the EC remained above 1011 Ω·cm. Finite element simulations accurately predicted TC and EC values in accordance with experimental results. This material, with its combination of high TC and good insulation properties, exhibits excellent potential for microelectronic packaging applications.
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37

Genoese, Alessandra, Andrea Genoese, Nicola Luigi Rizzi, and Ginevra Salerno. "On the in-plane failure and post-failure behaviour of pristine and perforated single-layer graphene sheets." Mathematics and Mechanics of Solids 24, no. 11 (2019): 3418–43. http://dx.doi.org/10.1177/1081286519833129.

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The tensile behaviour and the pure shear behaviour of pristine and perforated single-layer graphene sheets are numerically investigated through a stick-and-spring model including both material and geometric non-linearities. The model is formulated in finite kinematics and the atomic interactions are modelled through the modified Morse potential, tuned with an improved set of parameters. The progression of the failure process of the sheets is numerically reconstructed using the arc-length strategy. The failure profiles are displayed and discussed. A continualization of the obtained results is made. The engineering strains and stresses and the second Piola and Green–Lagrange tensors are computed and compared with results given in the literature.
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38

Li, Bao Long, Li Jun Zhou, and Jian Gao Guo. "Influence of Defects on Elastic Buckling Properties of Single-Layered Graphene Sheets." Key Engineering Materials 636 (December 2014): 11–14. http://dx.doi.org/10.4028/www.scientific.net/kem.636.11.

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Molecular structural mechanics based finite element method has been applied to study the effects of two types of Stone-Wales (SW) defects and vacancy defect on elastic buckling properties of single-layered graphene sheets (SLGSs). The defect effect factors of critical buckling stresses are calculated for the defective SLGSs with different chirality and geometrical dimensions. It is proved that defect effect factors are size-dependent and chirality-dependent. The results show that the vacancy defects will always weaken the SLGSs’ stability, and two types of SW defects have different effects on zigzag and armchair SLGSs. What’s more, the positions of defects also have remarkable influence on the critical buckling stress of SLGSs.
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39

Soleimani, Ahmad, Mohammad Hasan Naei, and Mahmoud Mosavi Mashhadi. "Buckling analysis of graphene sheets using nonlocal isogeometric finite element method for NEMS applications." Microsystem Technologies 23, no. 7 (2016): 2859–71. http://dx.doi.org/10.1007/s00542-016-3098-6.

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40

Hajian, M., and M. Moradi. "Stochastic fracture analysis of cracked nano-graphene sheets by scaled boundary finite element method." Engineering Analysis with Boundary Elements 98 (January 2019): 54–63. http://dx.doi.org/10.1016/j.enganabound.2018.10.005.

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Chu, Liu, Jiajia Shi, and Eduardo Souza de Cursi. "Vibration Analysis of Vacancy Defected Graphene Sheets by Monte Carlo Based Finite Element Method." Nanomaterials 8, no. 7 (2018): 489. http://dx.doi.org/10.3390/nano8070489.

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42

Rouhi, S., and R. Ansari. "Atomistic finite element model for axial buckling and vibration analysis of single-layered graphene sheets." Physica E: Low-dimensional Systems and Nanostructures 44, no. 4 (2012): 764–72. http://dx.doi.org/10.1016/j.physe.2011.11.020.

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43

Kim, Moonhong, and Seyoung Im. "A plate model for multilayer graphene sheets and its finite element implementation via corotational formulation." Computer Methods in Applied Mechanics and Engineering 325 (October 2017): 102–38. http://dx.doi.org/10.1016/j.cma.2017.06.034.

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44

Torres, Ana E., Reyes Flores, Lioudmila Fomina, and Serguei Fomine. "Electronic structure of boron-doped finite graphene sheets: unrestricted DFT and complete active space calculations." Molecular Simulation 42, no. 18 (2016): 1512–18. http://dx.doi.org/10.1080/08927022.2016.1214955.

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Li, Jichun, Li Zhu, and Todd Arbogast. "A new time-domain finite element method for simulating surface plasmon polaritons on graphene sheets." Computers & Mathematics with Applications 142 (July 2023): 268–82. http://dx.doi.org/10.1016/j.camwa.2023.05.003.

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46

Malakouti, M., and A. Montazeri. "Nanomechanics analysis of perfect and defected graphene sheets via a novel atomic-scale finite element method." Superlattices and Microstructures 94 (June 2016): 1–12. http://dx.doi.org/10.1016/j.spmi.2016.03.049.

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Jiang, Zonghuiyi, Rong Lin, Peishi Yu, Yu Liu, Ning Wei, and Junhua Zhao. "The chirality-dependent fracture properties of single-layer graphene sheets: Molecular dynamics simulations and finite element method." Journal of Applied Physics 122, no. 2 (2017): 025110. http://dx.doi.org/10.1063/1.4993176.

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Anjomshoa, Amin, Ali Reza Shahidi, Behrooz Hassani, and Emad Jomehzadeh. "Finite element buckling analysis of multi-layered graphene sheets on elastic substrate based on nonlocal elasticity theory." Applied Mathematical Modelling 38, no. 24 (2014): 5934–55. http://dx.doi.org/10.1016/j.apm.2014.03.036.

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Parashar, Avinash, and Pierre Mertiny. "Finite Element Analysis to Study the Effect of Dimensional and Geometrical Parameters on the Stability of Graphene Sheets." Journal of Computational and Theoretical Nanoscience 10, no. 2 (2013): 292–98. http://dx.doi.org/10.1166/jctn.2013.2694.

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Ansari, R., S. Rouhi, and A. Shahnazari. "Investigation of the vibrational characteristics of double-walled carbon nanotubes/double-layered graphene sheets using the finite element method." Mechanics of Advanced Materials and Structures 25, no. 3 (2017): 253–65. http://dx.doi.org/10.1080/15376494.2016.1255813.

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