Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

Irle, Stephan; Ohta, Y.; Okamoto, Y.; Page, Alister J.; Wang, Ying; Morokuma, Keiji

doi:10.1007/s12274-009-9078-8

Cited by 51 publications

(54 citation statements)

References 66 publications

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“…Once the electronic forces are evaluated, the atomic trajectories are evaluated by conventional force integration. Interested readers may refer to a critical review of the SWNT 152 for an elementary understanding of the various forms of MD approaches to simulating nanotubes.…”

Section: Nanotubesmentioning

confidence: 99%

Molecular Dynamics Simulation of Iron — A Review

Chui

Liu

et al. 2015

SPIN

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Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scienti¯c discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic con¯gurations at nite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron -in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper brie°y mentions the development of the hardware and software tools for such large-scale computations.

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Section: Nanotubesmentioning

confidence: 99%

Molecular Dynamics Simulation of Iron — A Review

Chui

Liu

et al. 2015

SPIN

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“…In particular, below 600 K, carbondiffusion on the catalyst surface limits the growth, but at higher temperature, the growth fully depends on cap liftoff. Irle et al [41] presented a brief review of MD simulations of SWCNT formation, which mainly focused on the role of metal catalyst particles in the process. They concluded that the use of a quantum potential is essential for a qualitatively correct description of the catalytic behavior of the metal cluster.…”

Section: Discrete Computational Modelingmentioning

confidence: 99%

“…Irle et al [41] suggested that although it is computationally expensive, the use of quantum potential is essential for the qualitatively correct description of the catalyst behavior of metal clusters. Borjesson and Bolton [42] used first-principles based DFT calculations to study the effect of nickel carbide catalyst composition on nanotube growth.…”

Section: Discrete Modelsmentioning

confidence: 99%

Simulation and modeling of carbon nanotube synthesis: current trends and investigations

Raji

Sobhan

2013

Nanotechnology Reviews

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A review of significant investigations reported on simulating the nucleation and growth processes of carbon nanotubes (CNTs) using different modeling techniques is presented here. Special emphasis is given to the chemical vapor deposition method, being the cheapest and most versatile of the fabrication methods. The modeling methods involve the conventional computational fluid dynamics approaches as well as discrete computation techniques. Some in-house investigations utilizing chemical kinetic modeling and discrete computations to predict the growth of CNTs using the chemical vapor deposition method are also discussed. The modeling and simulation techniques reviewed here are expected to assist in the design of chirality-specific single-walled CNT synthesis systems.

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“…A tip growth mechanism was demonstrated by Charlier et al [119]. Actual growth and elongation of a SWNT on a small metallic particle was achieved using DFTB simulations by Ohta et al [120,121].…”

Section: Detailed Atomistic Simulations Of Nanostructure Growth Procementioning

confidence: 99%

Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials

Bogaerts¹,

Eckert²,

Mao³

et al. 2011

J. Phys. D: Appl. Phys.

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In this review paper, an overview is given of different modeling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modeling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e., (U)NCD and CNTs, both by mechanistic modeling and detailed atomistic simulations. IntroductionLow temperature plasmas are playing an increasingly important role for the formation and growth of nanostructures and nanostructured materials (e.g., [1][2][3][4][5][6][7]). To improve the performance of these plasma growth processes, a good insight is desired in the plasma and in the interaction with the growing nanostructures. This insight can be obtained by experimental research, but the latter is not always straightforward, in view of the small dimensions of the nanomaterials and the possible disturbance of the plasma characteristics, e.g., when introducing a probe. Therefore, computer simulations can be very useful to assist in the experimental developments.In the present paper, we will give an overview of different modeling efforts that have been presented in the literature for plasmas used for nanostructure formation. This includes two different aspects. First, a thorough understanding of the plasma behavior is needed. This comprises background gas flow and heating (i.e., fluid dynamics), gas breakdown, transport and heating of the electrons and the so-called heavy particles, as well as the plasma chemistry, i.e., creation and destruction of the various plasma species by chemical reactions. Modeling of the plasma chemistry can give indications on which species are important precursors for the growth of nanostructured materials and how the plasma operating conditions can be tuned to optimize the growth process. Therefore, in this paper we will mainly focus on the plasma chemistry modeling. Several plasma modeling approaches exist in literature, such as analytical models, zero-dimensional (0D) chemical kinetics simulations, fluid models (describing the chemical kinetics as well as fluid dynamics), solving the Boltzmann transport equation, Monte Carlo (MC) and particle-in-cell (PIC)-MC simulations, as well as hybrid methods, combining the above (e.g., MC + fluid) models. For describing the plasma chemistry, the 0D chemical kinetics approach is often applied, as it can take into account a large number of different species and reactions without too much computational effort. However, it assumes a spatially uniform plasma composition and does not consider transport of the plasm...

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Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

Cited by 51 publications

References 66 publications

Molecular Dynamics Simulation of Iron — A Review

Molecular Dynamics Simulation of Iron — A Review

Simulation and modeling of carbon nanotube synthesis: current trends and investigations

Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials

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