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Single species transport and self diffusion in wide single-walled carbon nanotubes
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10.1063/1.4727759
/content/aip/journal/jcp/136/23/10.1063/1.4727759
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/23/10.1063/1.4727759
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of a DCV-GCMD simulation geometry. EMD simulations are performed for the entire system and GCMC simulations are preformed in between EMD steps to maintain the chemical potentials in both CVs. The hard walls bounce back approaching molecules with opposite velocity direction and no energy loss. The nanotube is of length L.

Image of FIG. 2.
FIG. 2.

X-Y section of a wide pore. Two radial zones are defined: Adsorbed layer for r p − σ < r < r p , and bulk layer for r < r p − σ.

Image of FIG. 3.
FIG. 3.

Self-diffusivity, D s , of at 300 K in (12,12) and (10,10) SWCNTs. Sholl and Johnson's results11 are added for comparison. Error bars are smaller than the symbol sizes.

Image of FIG. 4.
FIG. 4.

Snapshot from EMD simulations of CH4 molecules diffusing in a (12,12) SWCNT under a pressure of 10 bars. The carbon atoms of the nanotubes are drawn in a smaller size, so that we can observe the molecules within the tube.

Image of FIG. 5.
FIG. 5.

Projection (along the z direction) from EMD simulations of CH4 molecules diffusing in a (12,12) SWCNT under a pressure of 10 bars. The carbon atoms of the nanotubes are drawn in a smaller size, so that we can observe the molecules within the tube.

Image of FIG. 6.
FIG. 6.

Density profiles for CH4 adsorbed in a (12,12) nanotube as a function of the molecular pressure.

Image of FIG. 7.
FIG. 7.

Trajectory of a specific CH4 molecule in a (12,12) nanotube (r = 8.14 Å) at 300 K and pressures of: 50 bars (left), 30 bars (middle), and 5 bars (right).

Image of FIG. 8.
FIG. 8.

Transport diffusivity, D t , of CH4 as a function of ΔP = PCV1 − PCV2 in flexible and rigid (10,10) SWCNT at 300 K. The values of the gas pressure in the CVs are: PCV1 = 7.5 bars, PCV2 = 9.5, 13, 17, and 30 bars.

Image of FIG. 9.
FIG. 9.

Snapshot from DCV-GCMD simulation describing transport diffusion of CH4 molecules in a (12,12) SWCNT caused by applying a chemical potential gradient over the tube. The pressure of the gas in CV2 is 105 bars and in CV1 it is 7.5 bars. The carbon atoms of the nanotubes are drawn in a smaller size, so that we can observe the molecules within the tube.

Image of FIG. 10.
FIG. 10.

Transport diffusivity, D t , of as a function of ΔP = PCV1 − PCV2, at 300 K in (12,12) and (10,10) rigid SWCNTs. The pressure values are: PCV1=7.5 bars, PCV2=13, 17, 30, 40, 50, 70, 93, and 105 bars. The asymptotic values, predicted by Eq. (37), for (12,12) and (10,10) nanotubes, respectively, are marked by solid and dashed lines, respectively. Error bars on the simulation data points are smaller than the symbol sizes.

Image of FIG. 11.
FIG. 11.

Comparison of the same transport diffusivity results for (10,10) and (12,12) SWCNTs as a function of ΔP as shown in Fig 10 with points calculated from Eq. (29). The calculated points are shown by solid symbols of the same shape. Error bars on the simulations are smaller than the symbol sizes.

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/content/aip/journal/jcp/136/23/10.1063/1.4727759
2012-06-15
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Single species transport and self diffusion in wide single-walled carbon nanotubes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/23/10.1063/1.4727759
10.1063/1.4727759
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