Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators

Liu, Ruochen; Zhao, Yushun; Sui, Chao; Sang, Yuna; Hao, Weizhe; Li, Jiaxuan; Wu, Jianyang; He, Xiaodong; Wang, Chao

doi:10.1016/j.commatsci.2023.112105

Cited by 4 publications

(4 citation statements)

References 23 publications

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“…Its main component is carbon 5 . Typical carbon materials are mainly represented by diamond, 6 carbyne, 7 fullerene, 8–11 carbon nanotubes (CNT), 12–14 and graphene 15–17 . Due to the unique structure of these carbon materials, they have many excellent physical and chemical properties and are widely used in the electrical industry, aerospace, chemical industry, nuclear energy industry, sports equipment, and other fields 18–22 .…”

Section: Introductionmentioning

confidence: 99%

Multiple graphdiyne‐like chains self‐assemble into carbon nanotubes

Wang,

Yang,

Zhang

et al. 2024

Surface & Interface Analysis

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The formation process of core–shell structure from multiple graphdiyne‐like chains and carbon nanotube is investigated by a molecular dynamics simulation. Multiple graphdiyne‐like chains self‐curl into helical structures located inside carbon nanotubes. The entire process involves two steps: sliding and twisting. A detailed analysis is conducted on the formation mechanism. Both the van der Waals potential well and the π–π stacking interaction between carbon nanotube and graphdiyne‐like chains play a major role in the self‐assemble process. Furthermore, the influence factors such as the number of graphdiyne‐like chains, the diameter of carbon nanotube, the length of carbon nanotube, the length of graphdiyne‐like chains, and the simulation temperature is also investigated. The research results are an important theoretical basis for manufacturing high‐quality carbon nanomaterials and other novel nanostructures.

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Section: Introductionmentioning

confidence: 99%

Multiple graphdiyne‐like chains self‐assemble into carbon nanotubes

Wang,

Yang,

Zhang

et al. 2024

Surface & Interface Analysis

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“…The double- or multiwalled nanotubes (DWNTs or MWNTs) with intershell superlubricity serve as the potential candidate for the nano-oscillator, an essential ingredient of nanoelectromechanical systems (NEMS). − Besides, a strong coupling between single-electron tunneling and nanomechanical motion can exist in NEMS . Apart from that, oscillators are crucial components in many apparatuses, such as atomic force microscopy (AFM) and near-field optical microscopy (NFOM), where the tip oscillates at a frequency as it approaches the sample surface.…”

Section: Introductionmentioning

confidence: 99%

The CNT@BNNT Nano-oscillator Remotely Driven by an Electric Field

Ma,

Gao

2024

J. Phys. Chem. C

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The double-or multiwalled nanotubes with intershell superlubricity show the potential of a new generation of nano-oscillators. When they are encapsulated into devices, however, the contact mechanical initialization of nano-oscillators is less controllable for lack of precision, and the challenge is how to excite the oscillator remotely by external fields, such as electric or magnetic fields. This requires that the inner and outer tubes respond differently to external fields while maintaining the intershell superlubricity. Therefore, we consider that the heteronanotubes of carbon and boron nitride (CNT@BNNT) serve as an ideal candidate. We propose a conceptual design�the single electron transistor (SET) and CNT@BNNT oscillator�to realize remote excitation. With the help of SET, the CNT gets charged and then is driven by the electric field, while the insulating BNNT shows no response. The conceptual design is further validated by molecular dynamics simulations. Our results reveal the superior sustainability of CNT@ BNNT oscillators, excelling over the homogeneous CNT@CNT counterpart. Apart from remote excitation, the sustainability of oscillators should also be considered when designing, and thus we elaborate on various effects on sustainability, such as temperature, commensurability, spacing, tube end, etc. Our design is expected to provide a remedy for the practical application of CNT-based oscillators.

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“…Biophysics plays a crucial role in the medical science as it will aid in the treatment with much better ways (1)(2)(3)(4) . A carbon nanotube (CNT) resembles a cylindrical structure with a nanoscale diameter and appears like a rolled graphene sheet (5)(6)(7)(8) .…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations to Study the Role of Temperature on Carbon Nanotube and Protein Interactions

Kumar¹,

Mehta²,

Negi³

2023

IJST

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Background/Objectives: Almost all chemical reactions within our bodies are catalysed by proteins. The calcium signalling inside the eukaryotic cell structure is significantly influenced by the calcium modulated protein (3CLN). On the other hand, carbon nanotubes are an excellent choice for the aim of targeted drug delivery. Therefore, it is crucial to research how these two elements interact. Methods: In this work, we perform extensive molecular dynamics (MD) simulations of 100 ns each to study the interaction of 3CLN protein with a carbon nanotube (CNT) at 320 K, 420 K, 520 K, 590 K, and 660 K temperature ranges. The conformational changes in the calmodulin protein are studied with MD simulations at different temperature ranges using open-source software, VMD and NAMD. Findings: A significant dependence of the temperature is observed on the overall conformation change of the protein around the carbon nanotube. The quantitative comparison of the simulation data with complete studies shows the different aspects of the folding process. It can also give detailed structural results for the experimental observations as well as physical results for theoretical concepts without actual experimentation. Novelty: The protein is seen to form a stable corona structure around the CNT at a temperature of 520 K, as previously reported by the other researchers. While this stability is lost at higher temperatures. This interaction study can be used to investigate the impact of environmental factors on the dynamics of a particular protein in conjunction with a nanomaterial. It will open up new avenues for future research.

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Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators

Cited by 4 publications

References 23 publications

Multiple graphdiyne‐like chains self‐assemble into carbon nanotubes

Multiple graphdiyne‐like chains self‐assemble into carbon nanotubes

The CNT@BNNT Nano-oscillator Remotely Driven by an Electric Field

Molecular Dynamics Simulations to Study the Role of Temperature on Carbon Nanotube and Protein Interactions

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