On the vibrational characteristics of single- and double-walled carbon nanotubes containing ice nanotube in aqueous environment

Ansari, R.; Ajori, S.; Ameri, A.

doi:10.1007/s00339-015-9413-8

Cited by 19 publications

(4 citation statements)

References 39 publications

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“…AMBER is widely used for the simulation of nucleic acids, proteins and organic molecules and biological chemistry due to the possibility of modeling all interactions, i.e., bonded and non-bonded, in molecules including C, H, O, N, S, P and halogens. Concerning mechanical analysis such as Young's modulus, buckling behavior and vibrational analysis, until the deformation remains in small values (elastic regions), the results obtained from the AMBER force field are shown to be reliable compared with the ones obtained by Tersoff-type potential energy functions [6,16,19]. For solving the Newtonian equations of motion at constant temperature, Nose-Hoover thermostat algorithm within the Velocity-Verlet integrator algorithm with the time step of 1 fs is chosen which results in less temperature fluctuation and more stability of simulation system [37][38][39].…”

mentioning

confidence: 85%

“…Introduction. -Beside the unique properties of carbon nanotubes (CNTs) such as electrical, mechanical and physiochemical properties [1][2][3][4][5], which make CNTs a key material in nanodevices and various potential applications [6][7][8][9][10][11][12][13][14][15], the strong van der Waals (vdW) interaction among their walls and tendency to form bundles and agglomeration restrict their potential applications considerably. One of the most effective and practical approaches to overcome these issues is chemical functionalization.…”

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confidence: 99%

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Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

Ajori

Ansari

Haghighi

2019

EPL

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Based on the classical molecular-dynamics (MD) simulations, the vibrational behavior of cross-linked functionalized carbon nanotubes (CNTs) with polyethylene (PE) chains is studied under the applied mechanical tensile and compressive strains. So, different distribution patterns, namely mapped and wrapped distribution patterns are chosen. According to the results, it is seen that natural frequency of cross-linked functionalized CNTs reduces in which this reduction increases by increasing the weight percentage of attached chain. Under tensile strain, it is observed that the frequency of functionalized CNTs increases. Moreover, it is observed that the frequency shifts rise by increasing the applied tensile strain. By contrast, the compressive strain results in higher reductions in natural frequency of functionalized CNTs which considerably rises by increasing the applied strain. Moreover, it is shown that as the weight percentage of cross-linked functionalized CNTs increases, the sensitivity of the frequency shift to the applied tensile and compressive strains decreases and increases, respectively.

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confidence: 85%

mentioning

confidence: 99%

Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

Ajori

Ansari

Haghighi

2019

EPL

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“…Periodic boundary conditions are only set in the longitudinal direction, so that the length of the simulated SWCNT can be seen as infinitely long. In the meantime, we make it possible to remove the effect of discrepancy of length with respect to a varied chiral angle [56]. The simulation box boundaries, apart from longitudinal direction, are free to shrink.…”

Section: Models and Methodologymentioning

confidence: 99%

Chirality-Dependent and Intrinsic Auxeticity for Single-Walled Carbon Nanotubes

2022

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Single-walled carbon nanotubes (SWCNTs) have superior mechanical properties which originate from a strong C-C covalent bond and unique nanostructure. Chirality, one of the helical structural parameters of SWCNTs, leads to differences in mechanical performance. In this work, molecular dynamics (MD) simulation was performed to analyze engineering Poisson’s ratio (EPR) and incremental Poisson’s ratio (IPR) of SWCNTs with different chiral angles, respectively, under tensile and compressive load, as well as the chiral effect on rigidity. We reported the minimum EPR for (4, 1) SWCNT and obtained the distribution and trend of EPR which is dependent on chiral index m. In addition, a new observation showed two exactly opposite trends of EPR existing not only in tension and compression but also in the longitudinal and radial directions. Furthermore, we found that the critical strain, over which SWCNT would be auxetic, ranged from 6% to 18% and was also chirality-dependent. Three representative SWCNTs with chiral angle of 0° (zigzag), 10.89° (chiral), and 30° (armchair) were selected for the mechanism study of auxeticity. Finally, a method of the contribution to radial strain for two main deformation modes proposed in this paper could well explain the negative IPR phenomenon.

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“…The CNTs' graphitic structural details and their high potential applications in nanocomposites and nanoelectromechanical systems (NEMS) have been studied by many research groups [4][5][6][7]. Based on the findings in the literature, CNTs are recognized as confined systems which are exploited in the molecular transport of some materials such as protons, water, and gasses [8][9][10][11]. For example, the transmission of water through nanometer scale one dimensional (1D) channels, i.e., CNTs, is of great importance in geology, biology, and materials science [12].…”

Section: Introductionmentioning

confidence: 99%

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study

et al. 2021

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The endohedral functionalization of carbon nanotubes (CNTs) with nanowires (NWs), i.e., NWs@CNTs, has been the center of attention in a lot of research due to the applications of NWs@CNTs in nanoelectronic devices, heterogeneous catalysis, and electromagnetic wave absorption. To this end, based on the classical molecular dynamics (MD) simulations, the effect of four pentagonal structures of encapsulated metallic nanowires (mNWs), namely the eclipsed pentagon (E), the deformed staggered pentagon (Ds), staggered pentagon (S), and staggered pentagonal structure without the monatomic chain passing through the centers of the parallel pentagons (R) configurations on the vibrational behavior of CNTs, is investigated. Also, the effects of geometrical parameters such as length and radius of CNTs on the natural frequencies of simulated models are explored. The results illustrate that by increasing the length, the natural frequency of pure CNTs and mNWs@CNTs decreases. In a similar length, mNWs@CNTs possess lower natural frequencies compared to the pure CNTs. According to the results, the highest and lowest natural frequencies are calculated by inserting the S structure of sodium NW and Ds structure of aluminum NW inside their proper armchair CNT, i.e., Na-S NW@ (9,9) CNT and Al-Ds NW@ (7,7) CNT, respectively.

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On the vibrational characteristics of single- and double-walled carbon nanotubes containing ice nanotube in aqueous environment

Cited by 19 publications

References 39 publications

Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

Chirality-Dependent and Intrinsic Auxeticity for Single-Walled Carbon Nanotubes

Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study

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