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Research Papers

Molecular Mass Transportation Via Carbon Nanoscrolls

[+] Author and Article Information
Teng Li

e-mail: LiT@umd.edu
Department of Mechanical Engineering,
University of Maryland,
College Park, MD 20742

1Corresponding author.

Manuscript received January 7, 2013; final manuscript received February 5, 2013; accepted manuscript posted April 8, 2013; published online May 31, 2013. Editor: Yonggang Huang.

J. Appl. Mech 80(4), 040903 (May 31, 2013) (4 pages) Paper No: JAM-13-1009; doi: 10.1115/1.4024167 History: Received January 07, 2013; Revised February 05, 2013; Accepted April 08, 2013

The open topology of a carbon nanoscroll (CNS) inspires potential applications such as high capacity hydrogen storage. Enthusiasm for this promising application aside, one crucial problem that remains largely unexplored is how to shuttle the hydrogen molecules adsorbed inside CNSs. Using molecular dynamics simulations, we demonstrate two effective transportation mechanisms of hydrogen molecules enabled by the torsional buckling instability of a CNS and the surface energy induced radial shrinkage of a CNS. As these two mechanisms essentially rely on the nonbonded interactions between the hydrogen molecules and the CNS, it is expected that similar mechanisms could be applicable to the transportation of molecular mass of other types, such as water molecules, deoxyribonucleic acids (DNAs), fullerenes, and nanoparticles.

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References

Figures

Grahic Jump Location
Fig. 1

(a) Perspective view of a CNS immersed in a hydrogen reservoir. (b)–(d) Sequential snapshots of the end view (top) and side view (bottom) of the CNS with hydrogen physisorption at 50 ps, 150 ps, and 250 ps, respectively. For visual clarity, hydrogen molecules outside of the CNS are not shown. A simulation video showing the hydrogen molecule physisorption into a CNS is available at http://ter.ps/h2adsp.

Grahic Jump Location
Fig. 2

(a) Resultant torque as a function of twisting angle per unit length for the CNS immersed in a hydrogen reservoir. The change of slope indicates the onset of torsional buckling. (b) Percentage of hydrogen molecules remaining inside the CNS as a function of twisting angle per unit length. After the occurrence of torsional buckling, the collapse of the CNS squeezes more adsorbed hydrogen molecules out of the CNS, as indicated by the change of slope of the curve. (c)–(e) The side and end views of the CNS and the hydrogen molecules initially adsorbed inside the CNS inner core at the onset of torsional buckling (0.03 rad/nm) and at a twisting angle of 0.105 rad/nm and 0.17 rad/nm, respectively. For visual clarity, the hydrogen molecules initially outside of the CNS are not shown. A simulation video showing the hydrogen molecule transportation enabled by torsional buckling of the CNS is available at http://ter.ps/h2bkl.

Grahic Jump Location
Fig. 3

Percentage of hydrogen molecules remaining inside the CNS as a function of twisting angle per unit length for four different loading rates

Grahic Jump Location
Fig. 5

(a) Percentage of hydrogen molecules remaining inside the CNS as a function of simulation time for four different tuning factors of surface energy of the basal graphene. (b) End view and resultant inner core diameter of the CNS at the end of the simulation for each case. For visual clarity, hydrogen molecules are not shown.

Grahic Jump Location
Fig. 4

Sequential snapshots of the hydrogen molecules initially adsorbed inside a CNS being squeezed out of the CNS due to the radial shrinkage of the CNS driven by a sudden increase of the surface energy of the basal graphene. For visual clarity, the hydrogen molecules initially outside of the CNS are not shown. A simulation video showing the hydrogen molecule transportation enabled by radial shrinkage of the CNS is available at http://ter.ps/h2shrk.

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