On the bulk modulus and natural frequency of fullerene and nanotube carbon structures obtained with a beam based method

Braun, Matías; Aranda-Ruiz, J.; Rodríguez-Millán, M.; Loya, J.A.

doi:10.1016/j.compstruct.2017.12.038

Cited by 10 publications

(6 citation statements)

References 49 publications

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Section: Resultssupporting

confidence: 88%

“…In turn, this means that the vibrational force is distributed among a greater number of distinct anharmonic oscillators. Similarly to bond lengths, here as well, the vibrational frequencies are approximately consistent with experimentally observed values [58][59][60][61]. The distribution of both integer and resonance bonds not only reflects in the mechanical properties, as mentioned above, but also in the electrostatic properties of the investigated molecules.…”

Section: Resultssupporting

confidence: 88%

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(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

Siódmiak

2024

Entropy

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In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in simulating such systems using molecular dynamics methods. In computer simulations of such systems, it is often common practice to use fractional bonds as an averaged value across equivalent structures, known as a resonance hybrid. This paper presents the results of the analysis of five forms of C60 fullerene polymorphs: one with all bonds being resonance, three with all bonds being integer (singles and doubles in different configurations), one with the majority of bonds being integer (singles and doubles), and ten bonds (within two opposite pentagons) valued at one and a half. The analysis involved the Shannon entropy value for bond length distributions and the eigenfrequency of intrinsic vibrations (first vibrational mode), reflecting the stiffness of the entire structure. The maps of the electrostatic potential distribution around the investigated structures are presented and the dipole moment was estimated. Introducing asymmetry in bond redistribution by incorporating mixed bonds (integer and partial), in contrast to variants with equivalent bonds, resulted in a significant change in the examined observables.

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 88%

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

Siódmiak

2024

Entropy

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“…To derive the nonlinear deformation compatibility equation for the CNT patterned constructions, the Equation ( 19) is substituted in the Equation (20), and after some operations it transforms into the following form:…”

Section: Basic Equations and Solutionmentioning

confidence: 99%

“…Wang et al [ 18 , 19 ] studied the linear vibration of CNT patterned composite double-curved panels and shells of revolution using FSDT. Braun et al [ 20 ] presented bulk modulus and natural frequency of fullerene and nanotube carbon structures using the Galerkin method and Abaqus software. Ansari et al [ 21 ] investigated flexural and free vibration analysis of CNT-reinforced functionally graded plate.…”

Section: Introductionmentioning

confidence: 99%

Modeling and Solution of Large Amplitude Vibration Problem of Construction Elements Made of Nanocomposites Using Shear Deformation Theory

et al. 2021

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The main purpose of the study is to investigate the vibration behaviors of carbon nanotube (CNT) patterned double-curved construction elements using the shear deformation theory (SDT). After the visual and mathematical models of CNT patterned double-curved construction elements are created, the large amplitude stress–strain relationships and basic dynamic equations are derived using the first order shear deformation theory (FSDT). Then, using the Galerkin method, the problem is reduced to the nonlinear vibration of nanocomposite continuous systems with quadratic and cubic nonlinearities. Applying the Grigolyuk method to the obtained nonlinear differential equation, large-amplitude frequency-amplitude dependence is obtained. The expressions for nonlinear frequencies of homogenous and inhomogeneous nanocomposite construction members such as plates, panels, spherical and hyperbolic-paraboloid (hypar) shells in the framework of FSDT are found in special cases. The accuracy of the results of the current study has been confirmed by comparing them with the reliable results reported in the literature. Original analyses are carried out to examine the effects of nonlinearity, CNT patterns and volume fraction changes on frequencies in the framework of shear deformation and classical shell theories.

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“…Also, when C 60 react with another molecule, its natural frequencies and mode shapes play a very important role. In this regard, some papers have been published in which they identify the natural frequencies and the mode shapes of the C 60 molecule in various ways, such as Raman and IR spectroscopy [22,23], quantum mechanics [24][25][26], continuum mechanics [27,28], Molecular Dynamics (MD) simulations [29][30][31], finite element method [32][33][34][35], and so on.…”

Section: Introductionmentioning

confidence: 99%

Vibrational Analysis of Fullerene Hydrides Using AIREBO Potential

Golzari

Nejat

2019

Scientia Iranica

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In this paper, the vibrational properties of fullerene hydrides with the chemical formula C 60 H 2n are investigated using a method based on the potential energy of the molecule. The potential used in this methodology is AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order). Using this interatomic potential, some of the most important frequencies of the fullerene hydrides, such as the breathing mode frequency, were calculated and then analyzed. It was observed that in addition to the number of hydrogen atoms in the structure, their position on the C 60 cage has a significant effect on the natural frequency corresponding to a particular mode shape. The results obtained by this method have been compared and validated with quantum mechanics and experimental observations. The simulations results demonstrate that the proposed method is capable of calculating the vibrational properties of fullerene hydrides with high precision and low computational cost.

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On the bulk modulus and natural frequency of fullerene and nanotube carbon structures obtained with a beam based method

Cited by 10 publications

References 49 publications

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C60 Fullerenes

Modeling and Solution of Large Amplitude Vibration Problem of Construction Elements Made of Nanocomposites Using Shear Deformation Theory

Vibrational Analysis of Fullerene Hydrides Using AIREBO Potential

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