Theoretical studies of the paracetamol and phenacetin adsorption on single-wall boron-nitride nanotubes: a DFT and MD investigation

摘要

In the recent work, we have used the density functional theory (DFT) and the molecular dynamics (MD) simulation methods to investigate the adsorption behavior of paracetamol and phenacetin molecules on the boron nitride nanotubes (BNNTs) in the aqueous phase. In this research, several armchair (n,n) BNNTs, where n = 5, 6, and 7 have been used. Two different interactions, including interaction of paracetamol and phenacetin molecules with outer and inner surfaces of BNNTs were studied. The results show that both paracetamol and phenacetin molecules are not adsorbed inside of (5,5) BNNT and are desorbed. It is found that the most stable adsorption corresponds to (6,6) BNNT, when the drug molecule is located inside of the nanotube. The strongest interaction corresponds to adsorption of phenacetin molecule inside of (6,6) BNNT.