Molecular Dynamics Study of Cisplatin Release from Carbon Nanotubes Capped by Magnetic Nanoparticles

The release dynamics of cisplatin from the interior of a carbon nanotube is studied using molecular dynamics simulations. The nanotube is initially capped by magnetic nanoparticles which, upon exposure to an external magnetic field, detach from the nanotube tips, and the initially encapsulated cisplatin molecules leave the nanotube interior according to the diffusion mechanism. Diffusivities of cisplatin in bulk water and inside the nanotube were determined by analyzing the mean-square displacements, and they take the values 2.1 × 10–5 and (0.6–0.9) × 10–5 cm2 s–1, respectively, at 310 K. The release of cisplatin was found to be an activated process with the activation barrier ∼25 kJ mol–1 in an ideal system. Analysis of experimental data allowed for the estimation of the diffusion barrier in the actual system which was found to be ca. 85 kJ mol–1. The difference between these two estimations is attributed to the existence of numerous surface defects in the case of experimental system. The release dynamic...

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