چکیده
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The functionalisation of carbon nanotubes (CNTs) with biomolecules in an aqueous environment has
found considerable potential applications in nanobiotechnology. To understand the structural
properties under physical adsorption and mechanical characteristics of non-covalently functionalised
CNTs with four important biomolecules in aqueous environment, i.e. l-alanine, guanine, thymine and
uracil, molecular dynamics (MD) simulations are performed. It is demonstrated that, unlike l-alanine, the
main factor of adsorption is Π-Π stacking together with van der Waals (vdW) interactions. Computation
of gyration radius reveals that gyration radius increases linearly as the weight percentage of functional
biomolecules increases. Also, it is shown that the presence of water molecules leads to more expansion
of biomolecules around CNTs. Simulations show that Young’s modulus of the adsorbed CNTs is slightly
smaller than that of pure ones. Furthermore, it is demonstrated that the critical buckling force of
functionalised CNT is higher than that of pure CNT. Also, for high aspect ratios, the critical strain of
functionalised CNTs is found to be lower than that of pure ones and changes linearly by increasing the
weight percentage of functional biomolecules. The buckling modes of functionalised CNTs in vacuum
and aqueous environments are explored.
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