Simulation of benzylpenicillin molecule distribution in slit-shaped Si nanopores

Abstract

A molecular dynamics study of the behavior of benzylpenicillin molecules in slit-shaped nanopores was carried out. A model silicon material with a pore size from 10 to 50 nm was chosen as a nanoporous structure. The interaction between benzylpenicillin molecules was described by a pair potential, built on the basis of modelling the molecule behavior by all-atom force fields. It was shown that an adsorbed layer of benzylpenicillin molecules is formed near the pore walls. With a decrease in the pore size, the maximum density of molecules in the adsorbed layer decreases, while the fraction of adsorbed molecules in the whole pore increases.