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

Zhen Chen; Wei Ma; Guang Lu; Jinglu Hu; Zhe Zhang; Baodong Wang; Zihong Cheng; Yuzhen Pan

doi:10.1016/j.jmgm.2021.108100

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

J Mol Graph Model. 2022 Mar:111:108100. doi: 10.1016/j.jmgm.2021.108100. Epub 2021 Dec 4.

Authors

Zhen Chen¹, Wei Ma², Guang Lu³, Jinglu Hu¹, Zhe Zhang¹, Baodong Wang⁴, Zihong Cheng⁴, Yuzhen Pan¹

Affiliations

¹ School of Chemical Engineering, Dalian University of Technology, Dalian, 116023, PR China.
² School of Chemical Engineering, Dalian University of Technology, Dalian, 116023, PR China. Electronic address: chmawv@yahoo.com.
³ School of Environmental and Safety Engineering, Liaoning Shihua University, Fushun, 113001, PR China.
⁴ National Institute of Clean-and-Low-Carbon Energy, Beijing, 102211, PR China.

PMID: 34890895
DOI: 10.1016/j.jmgm.2021.108100

Abstract

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.

Keywords: Adsorption π−π EDA interactions Molecular dynamics simulation.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Diffusion
Electrons
Molecular Dynamics Simulation
Nanotubes, Carbon*

Substances

Nanotubes, Carbon