Parallel-slipped π−π electron-donor−acceptor in adsorption process: Molecular dynamics simulation.

Molecular dynamics simulation was used to study the adsorption of single wall carbon nanotubes (SCNT) in levofloxacin (LEV) solutions of different concentrations by Radial distribution function, mean square displacement and interaction energy. The results showed that levofloxacin molecules were adsorbed around the carbon nanotubes. The adsorption effect of large concentration solution was not as good as that of low concentration solution because of agglomeration. LEV molecules with different concentration were free diffusion within 15ns, and gradually agglomerated under the influence of adsorption. The energy change is proportional to the concentration of the molecule. The distance between benzene rings corresponding to the agglomeration effect of levofloxacin molecules was 0.4 nm, which should be the effect of parallel-slipped π−π electron-donor−acceptor (EDA) interactions. The simulation results are valuable to study the adsorption and removal of benzenes by adsorbent. [Display omitted] • The absorption of antibiotics by carbon nanotubes was simulated by molecular dynamics. • The agglomeration process of organic molecules was found in the process of molecular simulation. • By calculating the radial distribution between two levofloxacin molecules, it is concluded that the interaction is the parallel-slipped π−π electron-donor−acceptor interactions. [ABSTRACT FROM AUTHOR]