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Academic literature on the topic 'Finite Graphene Sheets'

Author: Grafiati
Published: 6 September 2023

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Journal articles on the topic "Finite Graphene Sheets"

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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