Adsorption mechanism of different acyclovir concentrations on 1-2 nm sized magnetite nanoparticles: A molecular dynamics study

In this study, the adsorption of different acyclovir concentrations on 1-2 nm sized magnetite nanoparticles was evaluated structurally and thermodynamically using molecular dynamics simulation. Moreover, an adsorption mechanism was proposed for each nanoparticle. Results indicated different adsorption mechanisms for acyclovir on magnetite nanoparticles with different sizes. In smaller sizes, acyclovir molecules got close to the nanoparticle by oxygen in all concentrations, creating the most interactions with Fe+3. However, in larger sizes of nanoparticle, acyclovir molecules in different concentrations got close to the nanoparticle from different directions and had the most interactions with Fe+2. (C) 2018 Elsevier B.V. All rights reserved.