Efficient application of carbon nanotubes (CNTs) in nano-devices and nano-materials requires comprehensive understanding of their mechanical properties. As observations suggest size dependent behaviour, non-classical theories preserving the memory of body’s internal structure via additional material parameters offer great potential when a continuum modelling is to be preferred. In the present study, micropolar theory of elasticity is adopted due to its peculiar character allowing for incorporation of scale effects through additional kinematic descriptors and work-conjugated stress measures. An optimisation approach is presented to provide unified material parameters for two specific class of single-walled carbon nanotubes (e.g., armchair and zigzag) by minimizing the difference between the apparent shear modulus obtained from molecular dynamics (MD) simulation and micropolar beam model considering both solid and tubular cross-sections. The results clearly reveal that micropolar theory is more suitable compared to internally constraint couple stress theory, due to the essentiality of having skew-symmetric stress and strain measures, as well as to the classical local theory (Cauchy of Grade 1), which cannot accounts for scale effects. To the best of authors’ knowledge, this is the first time that unified material parameters of CNTs are derived through a combined MD-micropolar continuum theory.

Torsional characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulation / Izadi, R.; Tuna, M.; Trovalusci, P.; Ghavanloo, E.. - In: NANOMATERIALS. - ISSN 2079-4991. - 11:2(2021), pp. 1-20. [10.3390/nano11020453]

Torsional characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulation

Izadi R.
Primo
;
Trovalusci P.
Penultimo
;
2021

Abstract

Efficient application of carbon nanotubes (CNTs) in nano-devices and nano-materials requires comprehensive understanding of their mechanical properties. As observations suggest size dependent behaviour, non-classical theories preserving the memory of body’s internal structure via additional material parameters offer great potential when a continuum modelling is to be preferred. In the present study, micropolar theory of elasticity is adopted due to its peculiar character allowing for incorporation of scale effects through additional kinematic descriptors and work-conjugated stress measures. An optimisation approach is presented to provide unified material parameters for two specific class of single-walled carbon nanotubes (e.g., armchair and zigzag) by minimizing the difference between the apparent shear modulus obtained from molecular dynamics (MD) simulation and micropolar beam model considering both solid and tubular cross-sections. The results clearly reveal that micropolar theory is more suitable compared to internally constraint couple stress theory, due to the essentiality of having skew-symmetric stress and strain measures, as well as to the classical local theory (Cauchy of Grade 1), which cannot accounts for scale effects. To the best of authors’ knowledge, this is the first time that unified material parameters of CNTs are derived through a combined MD-micropolar continuum theory.
2021
Micropolar continua; Molecular dynamics; Optimisation; SWCNTs parameters identification
01 Pubblicazione su rivista::01a Articolo in rivista
Torsional characteristics of carbon nanotubes: Micropolar elasticity models and molecular dynamics simulation / Izadi, R.; Tuna, M.; Trovalusci, P.; Ghavanloo, E.. - In: NANOMATERIALS. - ISSN 2079-4991. - 11:2(2021), pp. 1-20. [10.3390/nano11020453]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1506051
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