Trotter Heather, Phillips Roshenda, Ni Boris, Hu Yanhong, Sinnott Susan B, Mikulski Paul T, Harrison Judith A
Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA.
J Nanosci Nanotechnol. 2005 Apr;5(4):536-41. doi: 10.1166/jnn.2005.081.
The compressibility of filled and empty (10, 10) carbon nanotubes (CNTs) is examined using classical molecular dynamics simulations. The filled nanotubes contain C60, CH4, Ne, n-C4H10, and n-C4H7 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.
利用经典分子动力学模拟研究了填充和未填充的（10, 10）碳纳米管（CNT）的压缩性。填充的纳米管包含与碳纳米管内壁共价交联的C60、CH4、Ne、正丁烷和正丁烯分子。此外，还考虑了填充有氢封端碳纳米线或直径相当的碳纳米管的纳米管。使用多体反应经验键序势和烃类的自适应分子间反应经验键序势计算原子上的力。填充丁烷的系统在屈曲之前表现出一种独特的屈服行为，这是以前未曾观察到的。预计将分子交联到碳纳米管内壁不会影响填充纳米管系统的刚度，并消除屈服响应。填充纳米线的碳纳米管的力学响应与尺寸相似的多壁碳纳米管的响应非常相似。
