Crystallographic Information Files (CIF) with atomistic models of interacting double-walled carbon nanotubes.

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Persistent link to this item

https://doi.org/10.13020/te7k-j521
https://hdl.handle.net/11299/221978

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Keywords

Nanomaterials

Molecular Dynamics

Nanotechnology

Mechanical Properties

Collection period

2021-08-01

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Title

Crystallographic Information Files (CIF) with atomistic models of interacting double-walled carbon nanotubes.

Published Date

2021-07-19

Authors

Dumitrica, Traian

Group

Computational Nanomechanics Laboratory

Author Contact

Dumitrica, Traian
dtraian@umn.edu

Type

Dataset
Simulation Data

Abstract

The dataset provides Crystallographic Information Files (CIF) atomistic models of interacting double-walled carbon nanotubes diameter monodisperse and different mean diameter and standard deviations. These models can be used to reproduce Figures 6-10 of the referenced paper. The files can be visualized with molecular visualizers like OVITO and JMOL.

Description

Crystallographic Information Files (CIF) with atomistic models of interacting double-walled carbon nanotubes. The interatomic interactions are described with COMPASSII model.

Referenced by

Xu, H., Drozdov, G., Park, J. G., Jensen, B. D., Wise, K. E., Liang, Z., Odegard, G.M., Siochi, E.J., & Dumitrică, T. (2021). Computationally Guided Design of Large-Diameter Carbon Nanotube Bundles for High-Strength Materials. ACS Applied Nano Materials 4, 10, 11115–11125.
https://doi.org/10.1021/acsanm.1c02582

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License

Attribution-NoDerivs 3.0 United States
http://creativecommons.org/licenses/by-nd/3.0/us/

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Data Repository for U of M (DRUM)

Funding information

Institute for Ultra-Strong Composites by Computational Design NASA NNX17AJ32G

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Previously Published Citation

Suggested citation

Dumitrica, Traian. (2021). Crystallographic Information Files (CIF) with atomistic models of interacting double-walled carbon nanotubes.. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/te7k-j521.

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