Simulation of benzylpenicillin molecule distribution in slit-shaped Si nanopores
Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, 634055 Tomsk, Russian Federation
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Published online: 30 October 2019
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.
© The Authors, published by EDP Sciences, 2019
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