Nanotube–polymer composites: insights from Flory–Huggins theory and mesoscale simulations

Maiti, Amitesh; Wescott, James T.; Kung, Paul

doi:10.1080/08927020412331308539

Cited by 105 publications

(87 citation statements)

References 35 publications

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“…[32][33][34][35] Mesoscale models, with information about chemistry of bond rupture, enable modeling of the complex interaction of chemical bonds of different strengths. Mesoscale models may also enable studies of CNTs interacting with matrix materials, which is so far mainly addressed using experimental techniques.…”

Section: B Mechanics Of Assemblies Of Cntsmentioning

confidence: 99%

Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture

2006

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Using concepts of hierarchical multiscale modeling, we report development of a mesoscopic model for single-wall carbon nanotubes with parameters completely derived from full atomistic simulations. The parameters in the mesoscopic model are fit to reproduce elastic, fracture, and adhesion properties of carbon nanotubes, in this article demonstrated for (5,5) carbon nanotubes. The mesoscale model enables modeling of the dynamics of systems with hundreds of ultralong carbon nanotubes over time scales approaching microseconds. We apply our mesoscopic model to study self-assembly processes, including self-folding, bundle formation, as well as the response of bundles of carbon nanotubes to severe mechanical stimulation under compression, bending, and tension. Our results with mesoscale modeling corroborate earlier results, suggesting a novel self-folding mechanism, leading to creation of racket-shaped carbon nanotube structures, provided that the aspect ratio of the carbon nanotube is sufficiently large. We find that the persistence length of the (5,5) carbon nanotube is on the order of a few micrometers in the temperature regime from 300 to 1000 K.

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Section: B Mechanics Of Assemblies Of Cntsmentioning

confidence: 99%

Mesoscale modeling of mechanics of carbon nanotubes: Self-assembly, self-folding, and fracture

2006

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“…3 being less than 100% of the pure polymer conductivity, except at n = 14 where it is slightly more than 100%. We note that application of shear provides alignment [12,23] [24]. The ratio λ(CNT)/λ(polymer) is therefore between three to five orders of magnitude, rather than the ten or more orders of magnitude used in our σ calculations.…”

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confidence: 99%

“…The preferential segregation of one component into another is governed by an interaction parameter ∆a, which can be related to the Flory-Huggins χ-parameter. The connectedness of a polymeric chain is implemented through a 'bond' term between successive beads, while the bending rigidity of a CNT is incorporated through an angle term with a suitable stiffness constant [12,13]. For clarity of interpretation, as well as to limit computational requirements the simulations reported here are performed on quasi-twodimensional simulation slab of size 75x75x4 DPD units containing a total of 67500 beads.…”

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confidence: 99%

Conductivity of carbon nanotube polymer composites

Wescott¹,

Kung²,

Maiti

2007

Applied Physics Letters

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Dissipative particle dynamics simulations were used to investigate methods of controlling the assembly of percolating networks of carbon nanotubes (CNTs) in thin films of block copolymer melts. For suitably chosen polymers the CNTs were found to spontaneously self-assemble into topologically interesting patterns. The mesoscale morphology was projected onto a finite-element grid and the electrical conductivity of the films computed. The conductivity displayed nonmonotonic behavior as a function of relative polymer fractions in the melt. Results are compared and contrasted with CNT dispersion in small-molecule fluids and mixtures.

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“…In an extension to our previous work [40], and in order to represent the bending rigidity inherent to carbon nanotubes, we also added an angle dependent potential. This term is represented by a standard cosine bond angle expression as follows [41]:…”

Section: Mesoscale Modeling -Dissipative Particle Dynamics (Dpd)mentioning

confidence: 99%

“…Through DPD simulations we are exploring several important effects: (i) parallel alignment of the CNTs through an externally applied dynamical shear [40]; (ii) improvement in dispersion by functionalizing CNTs [40]; (iii) effect on the morphology through reduced dimensionality; (iv) critical CNT concentration for creating percolation networks; (v) employing diblock and triblock copolymers for creating novel self-assembled patterns. All of the above could be studied as a function of CNT and polymer lengths, relative compositions, shear rates, and the attached functional groups.…”

Section: Cnt-polymer Compositesmentioning

confidence: 99%