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Coupling of Scales‐Continuum Mechanics and Molecular Dynamics
This chapter presents a structural mechanics approach to modeling the deformation of carbon nanotubes. Fundamental to the proposed concept is the concept that a carbon nanotube is a geometrical frame‐like structure and the primary bonds between two nearest‐neighboring atoms act like load‐bearing beam members, whereas an individual atom acts as the joint of the related load‐bearing beam members. By establishing a linkage between structural mechanics and molecular mechanics, the sectional property parameters of these beam members are obtained. The accuracy and stability of the present method is verified by its application to graphite. Computations of the elastic deformation of single‐walled carbon nanotubes reveal that the Young's moduli of carbon nanotubes vary with the tube diameter and are affected by their helicity. With increasing tube diameter, the Young's moduli of both armchair and zigzag carbon nanotubes increase monotonically and approach the Young's modulus of graphite. These findings are in good agreement with the existing theoretical and experimental results.
Coupling of Scales‐Continuum Mechanics and Molecular Dynamics
This chapter presents a structural mechanics approach to modeling the deformation of carbon nanotubes. Fundamental to the proposed concept is the concept that a carbon nanotube is a geometrical frame‐like structure and the primary bonds between two nearest‐neighboring atoms act like load‐bearing beam members, whereas an individual atom acts as the joint of the related load‐bearing beam members. By establishing a linkage between structural mechanics and molecular mechanics, the sectional property parameters of these beam members are obtained. The accuracy and stability of the present method is verified by its application to graphite. Computations of the elastic deformation of single‐walled carbon nanotubes reveal that the Young's moduli of carbon nanotubes vary with the tube diameter and are affected by their helicity. With increasing tube diameter, the Young's moduli of both armchair and zigzag carbon nanotubes increase monotonically and approach the Young's modulus of graphite. These findings are in good agreement with the existing theoretical and experimental results.
Coupling of Scales‐Continuum Mechanics and Molecular Dynamics
Sharma, Sumit (author) / Tiwari, S. K. (author) / Bedi, Deepa (author)
2021-03-30
19 pages
Article/Chapter (Book)
Electronic Resource
English
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