In this work, liberation of cisplatin molecules from interior of a nanotube due to entrance of an Ag-nanowire inside it was simulated by classical molecular dynamics method. The aim of this simulation was investigation on the effects of diameter, chirality, and composition of the nanotube, as well as the influence of temperature on this process. For this purpose, single walled carbon, boron nitride, and silicon carbide nanotube were considered. In order for a more concise comparison of the results, a new parameter namely efficiency of drug release, was introduced. The results demonstrated that the efficiency of drug release is sensitive to its adsorption on outer surface of the nanotube. Moreover, this efficiency is also sensitive to the nanotube composition and its diameter. For the effect of nanotube composition, the results indicated that silicon carbide nanotube has the least efficiency for drug release, due to its strong drug-nanotube. Also, the most important acting forces on drug delivery are van der Waals interactions. Finally, the kinetic of drug release is fast and is not related to the structural parameters of the nanotube and temperature, significantly.

Au@void@AgAu yolk-shell nanoparticles with different morphologies were studied by classical molecular dynamics simulation. The results indicated that all of simulated yolk-shell nanoclusters with ∼3.8 nm size and different morphologies are unstable at room temperature, and collapse of the shell atoms into the void space completely fills it and creates more stable Au@AgAu core-shell structures. Also, it was observed that thermodynamic stabilities of the created core-shell structures strongly depend on the morphology of nanocluster, for which competition between strain and surface energy effects plays the key role in this phenomenon. Within this competition, strain effect is dominant and helps the stability of the created core-shell structure. Herein, the icosahedral nanocluster with the lowest strain effect exhibits the highest thermodynamic stability. By comparing the simulation results with experimental data, it was concluded that the essential factor that controls the stability of these nanoparticles is their size.

Au@void@Ag yolk-shell nanoclusters were studied by molecular dynamics simulation in order to study the effects of core and shell sizes on their thermodynamic stability and structural transformation. The results demonstrated that all of simulated nanoclusters with different core and shell sizes are unstable at temperatures lower than 350 K in such a way that Ag atoms are collapsed into the void space and fill it, which leads to creation of a more stable core-shell morphology, and at the melting point, only core-shell structures with altered thickness of the shell exist. Also, at higher temperatures, Au atoms tend to migrate toward the surface, and an increase of both the core and shell sizes leads to an increase of the thermodynamic stability. Moreover, a Au@void@Ag nanocluster with the largest core and shell and minimum void space exhibited the most thermodynamic stability and highest melting point. Generally, the core and shell sizes affect the stability and thermal behavior of yolk-shell nanoclusters cooperatively.

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