https://doi.org/10.1051/epjconf/201922101024
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
* Corresponding author: avkor@ispms.ru
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
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
