Carbon Nanotubes
Carbon nanotubes (CNTs) are carbon allotropes with a cylindrical nanostructure. Because of their unique properties, they appear in many nanotechnological, electrical, and material science fields. It is also useful as a structural additive. Multiscale modeling is a great tool to study the property, structure, and performance of CNTs, and the finer-trains-coarser approach is used. [1]
Atomistic Scale
At the atomistic scale molecular dynamics has been used to model loading on carbon nanotubes to develop a mesoscale description of carbon nanotube arrays. The results from the MD simulations are used to determine parameters for a higher lengthscale. Table 1 provides a summary of parameters that can be found at the atomistic scale for CNTs, which were determined by Cranford and Buehler [2] These parameters can be used for development of coarse-grain potentials.
References
- ↑ Cranford,S. and Buehler, M.J., Coarse-graining parametrization and multiscale simulation of hierarchical systems. Part II: case studies, in: P. Derosa,T. Cragin (Eds.), Multiscale Modeling: From Atoms to Devices, Taylor and Francis, 2010.
- ↑ Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178.
- ↑ Cranford, S. and Buehler, M.J. (2009) ‘Mechanomutable carbon nanotube arrays’, Int. J. Materials and Structural Integrity, Vol. 3, Nos. 2/3, pp.161–178.
