Magnetic Anisotropy Effects on the Behavior of a Carbon Nanotube Functionalized by Magnetic Nanoparticles Under External Magnetic Fields
T Panczyk and M Drach and P Szabelski and A Jagusiak, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 26091-26101 (2012).
The behavior of a multiwalled carbon nanotube functionalized by magnetic nanoparticles through triethylene glycol chains is studied using molecular dynamics simulations. Particular attention is paid to the effect of magnetic anisotropy of nanoparticles which significantly affects the behavior of the system under an external magnetic field. The magnetization reversal process is coupled with the standard atomistic molecular dynamics equations of motion by utilizing the Neel-Brown model and the overdamped Langevin dynamics for description of the inertless magnetization displacements. The key results obtained in this study concern: an energetic profile of the system accompanying transition of a magnetic nanoparticle from the vicinity of the nanotube tip to its sidewall, that is from the capped configuration to the uncapped one; range of the magnetic anisotropy constant in which the system performs structural rearrangements under the external magnetic fields; range of the magnetic field strengths necessary for triggering the structural rearrangements; and other effects like magnetic heating observed during the interaction of the system with the magnetic field. The determined properties of the studied system strongly suggest its application in the area of nanomedicine as a drug targeting and delivery nanovehicle.
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