Molecular mechanics applied to single-walled carbon nanotubes

Single-walled carbon nanotubes, with stiffness of 1.0 TPa and strength of 60 GPa, are a natural choice for high strength materials. A problem arises when experimental data are compiled. The large variability of experimental data has led to the development of numerical models denominated molecular me...

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Bibliographic Details
Published in:Materials research (São Carlos, São Paulo, Brazil) São Paulo, Brazil), 2008-09, Vol.11 (3), p.325-333
Main Authors: Ávila, Antonio Ferreira, Lacerda, Guilherme Silveira Rachid
Format: Article
Language:English
Subjects:
ENGINEERING, CHEMICAL
MATERIALS SCIENCE, MULTIDISCIPLINARY
mechanical properties
METALLURGY & METALLURGICAL ENGINEERING
molecular mechanics
numerical simulation
single-walled carbon nanotubes
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Summary:Single-walled carbon nanotubes, with stiffness of 1.0 TPa and strength of 60 GPa, are a natural choice for high strength materials. A problem arises when experimental data are compiled. The large variability of experimental data has led to the development of numerical models denominated molecular mechanics, which is a 'symbiotic' association of molecular dynamics and solid mechanics. Molecular mechanics simulations of single-walled carbon nanotubes are discussed. To evaluate the molecular mechanics model, the three major carbon nanotube configurations (armchair, zigzag and chiral) were simulated. It was proved that the carbon nanotube configuration influenced stiffness. By varying the radius, hence the curvature, the Young's modulus changed from 0.95 TPa to 5.5 TPa, and the Poisson's ratio ranged from 0.15 to 0.29. The numerical simulations agreed well with those presented in the literature. 38 refs.
ISSN:1516-1439
1980-5373
1516-1439
DOI:10.1590/S1516-14392008000300016