TY - JOUR
T1 - Effect of filling on the compressibility of carbon nanotubes
T2 - Predictions from molecular dynamics simulations
AU - Trotter, Heather
AU - Phillips, Roshenda
AU - Ni, Boris
AU - Hu, Yanhong
AU - Sinnott, Susan B.
AU - Mikulski, Paul T.
AU - Harrison, Judith A.
PY - 2005/12/1
Y1 - 2005/12/1
N2 - The compressibility of filled and empty (10, 10) carbon nanotubes (CNTs) is examined using classical molecular dynamics simulations. The filled nanotubes contain C 60, CH 4, Ne, n-C 4H 10, and n-C 4H 7 molecules that are covalently cross-linked to the inner CNT walls. In addition, nanotubes filled with either a hydrogen-terminated carbon nanowire or a carbon nanotube of comparable diameter is also considered. The forces on the atoms are calculated using a many-body reactive empirical bond-order potential and the adaptive intermolecular reactive empirical bond-order potential for hydrocarbons. The butane-filled system shows a unique yielding behavior prior to buckling that has not been observed previously. Cross-linking the molecules to the inner CNT walls is not predicted to affect the stiffness of the filled nanotube systems and removes the yielding response. The mechanical response of the nanowire filled CNT is remarkably similar to the response of the similarly sized multiwalled CNT.
AB - The compressibility of filled and empty (10, 10) carbon nanotubes (CNTs) is examined using classical molecular dynamics simulations. The filled nanotubes contain C 60, CH 4, Ne, n-C 4H 10, and n-C 4H 7 molecules that are covalently cross-linked to the inner CNT walls. In addition, nanotubes filled with either a hydrogen-terminated carbon nanowire or a carbon nanotube of comparable diameter is also considered. The forces on the atoms are calculated using a many-body reactive empirical bond-order potential and the adaptive intermolecular reactive empirical bond-order potential for hydrocarbons. The butane-filled system shows a unique yielding behavior prior to buckling that has not been observed previously. Cross-linking the molecules to the inner CNT walls is not predicted to affect the stiffness of the filled nanotube systems and removes the yielding response. The mechanical response of the nanowire filled CNT is remarkably similar to the response of the similarly sized multiwalled CNT.
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U2 - 10.1166/jnn.2005.081
DO - 10.1166/jnn.2005.081
M3 - Article
C2 - 16004116
AN - SCOPUS:27744541920
SN - 1533-4880
VL - 5
SP - 536
EP - 541
JO - Journal of Nanoscience and Nanotechnology
JF - Journal of Nanoscience and Nanotechnology
IS - 4
ER -