Abstract
Molecular dynamics simulation of the benzylpenicillin adsorption and transport in nanoporous silicon has been carried out. For μs-scale simulations, the coarse-grained model was developed in which the benzylpenicillin molecule was represented as a material point and its motion in an aqueous solution was described by the Langevin dynamics. The interactions of molecules with each other and with the silicon surface were described by potential functions obtained from all-atom simulations. Nanopores had a cylindrical shape, their diameter ranged from 10 to 50 nm. It was found that near the surface of cylindrical nanopores benzylpenicillin forms an adsorbed layer of molecules with a local density exceeding the average value by almost an order of magnitude. The density of molecules in the adsorbed layer and their diffusion mobility increase with increasing nanopore diameter. The duration of the complete molecule release increases nonlinearly with an increase in the length of the nanopore and the initial density of molecules in its space.
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