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Thermal conductivity of carbon nanotube—polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations
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10.1063/1.3660348
/content/aip/journal/jcp/135/18/10.1063/1.3660348
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3660348
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Plots (a) and (b) show two different projections of a CNT–PA nanocomposite with a single tube. The temperature gradient in the RNEMD simulations is along the direction of the tube axis. The ring-shaped polymer layers that can be identified in (a) are a manifestation of an ordering of the matrix around the tube.

Image of FIG. 2.
FIG. 2.

An xz projection of the simulation cell either with two parallel (a) or two perpendicular (b) CNTs in the nanocomposite; see legend to Fig. 1.

Image of FIG. 3.
FIG. 3.

Phonon density of states of an individual CNT and a CNT in the polymer matrix derived from the velocity autocorrelation function at T = 350 K by Fourier transform.

Image of FIG. 4.
FIG. 4.

Temperature profile of a hot nanotube in the center of a cold polyamide matrix (xz plane). The blank central area maps the hollow CNT cylinder.

Image of FIG. 5.
FIG. 5.

Phonon density of states of a CNT and polyamide in a nanocomposite as derived via the velocity autocorrelation function at T = 350 K.

Image of FIG. 6.
FIG. 6.

Temperature profile in the z direction of the CNT–polyamide composite with a single tube (cf. Fig. 1). The y direction is the direction of the tube axis. Plot (a) refers to a heat transfer from the CNT to the matrix; vice versa for plot (b). The average temperature is 350 K.

Image of FIG. 7.
FIG. 7.

Temperature profile in a nanocomposite with two parallel CNTs (xz plane). The blank areas refer to the hollow cylinder of the two nanotubes; see Fig. 4.

Image of FIG. 8.
FIG. 8.

Calculated and expected (on the basis of atom fractions) parallel thermal conductivity λ of CNT–PA nanocomposites as a function of the CNT atom-number fraction (in %) at 350 K. The experimental results have been taken from Refs. 31 and 32. The error bars are smaller than symbols size.

Image of FIG. 9.
FIG. 9.

Temperature profile in the CNT and PA units of a nanocomposite containing a CNT atom-number fraction of 12%. The simulations have been performed at T = 350 K.

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/content/aip/journal/jcp/135/18/10.1063/1.3660348
2011-11-14
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermal conductivity of carbon nanotube—polyamide-6,6 nanocomposites: Reverse non-equilibrium molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/18/10.1063/1.3660348
10.1063/1.3660348
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