Collapsed carbon nanotubes: from nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Hao Xu, Grigorii Drozdov, Benjamin Hourahine, Park Jin Gyu, Rebekah Sweat, Thomas Frauenheim, Traian Dumitrică

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Due to the inherent spatial and temporal limitations of atomistic modeling and the lack of efficient mesoscopic models, mesoscale simulation methods for guiding the development of super strong lightweight material systems comprising collapsed carbon nanotubes (CNTs) are currently missing. Here we establish a path for deriving ultra-coarse-grained mesoscopic distinct element method (mDEM) models directly from the quantum mechanical representation of a collapsed CNT. Atomistic calculations based on density functional-based tight-binding (DFTB) extended with Lennard-Jones interactions allow for the identification of the cross-section and elastic constants of an elastic beam idealization of a collapsed CNT. Application of the DFTB quantum treatment is possible due to the simplification in the number of atoms introduced by accounting for the helical and angular symmetries exhibited by twisted and bent CNTs. The multiscale modeling chain established here is suitable for deriving ultra-coarse-grained mesoscopic models for a variety of microscopic filaments presenting complex interatomic bondings.

LanguageEnglish
Pages786-792
Number of pages7
JournalCarbon
Volume143
Early online date24 Nov 2018
DOIs
Publication statusPublished - 31 Mar 2019

Fingerprint

Carbon Nanotubes
Molecular modeling
Density functional theory
Carbon nanotubes
carbon nanotubes
density functional theory
Elastic constants
simplification
filaments
elastic properties
Atoms
cross sections
symmetry
atoms
simulation
interactions

Keywords

  • coarse-grained model
  • carbon nanotube
  • density functional based tight binding

Cite this

Xu, Hao ; Drozdov, Grigorii ; Hourahine, Benjamin ; Jin Gyu, Park ; Sweat, Rebekah ; Frauenheim, Thomas ; Dumitrică, Traian. / Collapsed carbon nanotubes : from nano to mesoscale via density functional theory-based tight-binding objective molecular modeling. In: Carbon. 2019 ; Vol. 143. pp. 786-792.
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Collapsed carbon nanotubes : from nano to mesoscale via density functional theory-based tight-binding objective molecular modeling. / Xu, Hao; Drozdov, Grigorii; Hourahine, Benjamin; Jin Gyu, Park; Sweat, Rebekah; Frauenheim, Thomas; Dumitrică, Traian.

In: Carbon, Vol. 143, 31.03.2019, p. 786-792.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Collapsed carbon nanotubes

T2 - Carbon

AU - Xu, Hao

AU - Drozdov, Grigorii

AU - Hourahine, Benjamin

AU - Jin Gyu, Park

AU - Sweat, Rebekah

AU - Frauenheim, Thomas

AU - Dumitrică, Traian

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