A dissipative particle dynamics model of carbon nanotubes

Orly Liba; David Kauzlaric; Zeev R. Abrams; Yael Hanein; Andreas Greiner; Jan G. Korvink

doi:10.1080/08927020802209909

A dissipative particle dynamics model of carbon nanotubes

Orly Liba, David Kauzlaric, Zeev R. Abrams, Yael Hanein^*, Andreas Greiner, Jan G. Korvink

^*Corresponding author for this work

School of Electrical Engineering

Research output: Contribution to journal › Article › peer-review

46 Scopus citations

Abstract

A mesoscale dissipative particle dynamics model of single wall carbon nanotubes (CNTs) is designed and demonstrated. The coarse-grained model is produced by grouping together carbon atoms and by bonding the new lumped particles through pair and triplet forces. The mechanical properties of the simulated tube are determined by the bonding forces, which are derived by virtual experiments. Through the introduction of van der Waals interactions, tube-tube interactions were studied. Owing to the reduced number of particles, this model allows the simulation of relatively large systems. The applicability of the presented scheme to model CNT based mechanical devices is discussed.

Original language	English
Pages (from-to)	737-748
Number of pages	12
Journal	Molecular Simulation
Volume	34
Issue number	8
DOIs	https://doi.org/10.1080/08927020802209909
State	Published - Jul 2008

Keywords

Carbon nanotubes
Dissipative particle dynamics model
Suspended tubes
Vibrating tubes

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10.1080/08927020802209909

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title = "A dissipative particle dynamics model of carbon nanotubes",

abstract = "A mesoscale dissipative particle dynamics model of single wall carbon nanotubes (CNTs) is designed and demonstrated. The coarse-grained model is produced by grouping together carbon atoms and by bonding the new lumped particles through pair and triplet forces. The mechanical properties of the simulated tube are determined by the bonding forces, which are derived by virtual experiments. Through the introduction of van der Waals interactions, tube-tube interactions were studied. Owing to the reduced number of particles, this model allows the simulation of relatively large systems. The applicability of the presented scheme to model CNT based mechanical devices is discussed.",

keywords = "Carbon nanotubes, Dissipative particle dynamics model, Suspended tubes, Vibrating tubes",

author = "Orly Liba and David Kauzlaric and Abrams, {Zeev R.} and Yael Hanein and Andreas Greiner and Korvink, {Jan G.}",

note = "Funding Information: The authors would like to acknowledge partial funding by the Deutsche Forschungsgemeinschaft (DFG) via the Sonder-forschungsbereich (SFB) 499 and by the Israel Science Foundation (grant no 1138/04).",

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AU - Kauzlaric, David

AU - Abrams, Zeev R.

AU - Hanein, Yael

AU - Greiner, Andreas

AU - Korvink, Jan G.

N1 - Funding Information: The authors would like to acknowledge partial funding by the Deutsche Forschungsgemeinschaft (DFG) via the Sonder-forschungsbereich (SFB) 499 and by the Israel Science Foundation (grant no 1138/04).

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N2 - A mesoscale dissipative particle dynamics model of single wall carbon nanotubes (CNTs) is designed and demonstrated. The coarse-grained model is produced by grouping together carbon atoms and by bonding the new lumped particles through pair and triplet forces. The mechanical properties of the simulated tube are determined by the bonding forces, which are derived by virtual experiments. Through the introduction of van der Waals interactions, tube-tube interactions were studied. Owing to the reduced number of particles, this model allows the simulation of relatively large systems. The applicability of the presented scheme to model CNT based mechanical devices is discussed.

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KW - Vibrating tubes

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A dissipative particle dynamics model of carbon nanotubes

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