Molecular Dynamics Simulations of Stretching, Twisting and Fracture of Super Carbon Nanotubes with Different Chiralities: Towards Smart Porous and Flexible Scaffolds

作者：Coluci Vitor R; Pugno Nicola M^*

来源：Journal of Computational and Theoretical Nanoscience, 2010, 7(7): 1294-1298.

DOI：10.1166/jctn.2010.1483

• Ordered Carbon Nanotube Networks
• Super-Nanotubes
• Molecular Dynamics
• Stretching
• Twisting
• Fracture
• Smart
• Porosity
• Flexibility
• Scaffolds
• Regenerative Medicine

The mechanical properties of ordered single walled carbon nanotube networks in tubular forms (super carbon nanotubes-STs) are investigated using classical molecular dynamics simulations based on reactive empirical bond-order potential. During tensile deformations the shape and size of pores in ST sidewalls can be modified providing a way to vary the accessible channels to and from the inner parts of STs. The investigated STs presented values of fracture toughness, fracture energy, and dissipated energy that are about 5, 8, and 2 times smaller than the ones presented by the constituent (8,0) single walled carbon nanotube, respectively. Simulations indicate that these networks are also very flexible under torsional loads, mainly zigzag STs. Based on the predicted mechanical properties, STs may represent new candidates for novel porous, flexible, and high strength nanomaterials, e.g., smart porous and flexible scaffolds for the regenerative medicine.

• 出版日期2010-7