The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations

S Ajori and A Ameri and R Ansari, STRUCTURAL CHEMISTRY, 31, 909-915 (2020).

DOI: 10.1007/s11224-019-01477-9

In this study, the buckling behavior of functionalized single- and double-walled boron-nitride nanotubes (SWBNNTs and DWBNNTs) with a monomer of chitosan using molecular dynamics (MD) simulations is explored. The effect of chemical adsorption of chitosan molecule on the critical buckling force and strain is investigated. The results show that the critical buckling force considerably increases as the chitosan is attached to the side wall of boron-nitride nanotube which is more considerable for larger radii of nanotube. Moreover, increasing the number of walls reduces the sensitivity of boron-nitride nanotube to the functionalization compared with similar SWBNNTs. Further, it is shown that critical buckling of functionalized BNNTs increases by rising the weight percentage of chitosan. Considering the critical strain, it is observed that functionalization reduces the critical strain of functionalized BNNTs which is more pronounced in the case of SWBNNTs with bigger radii. Moreover, the buckling mode shape of functionalized BNNTs is presented.

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