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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Parallel-slipped π-π electron-donor-acceptor in adsorption process: Molecular dynamics simulation.

Zhen Chen1, Wei Ma1, Guang Lu2

  • 1School of Chemical Engineering, Dalian University of Technology, Dalian, 116023, PR China.

Journal of Molecular Graphics & Modelling
|December 10, 2021
PubMed
Summary

Molecular dynamics simulations reveal levofloxacin (LEV) adsorption onto single-wall carbon nanotubes (SCNT). Lower LEV concentrations enhance adsorption, while higher concentrations lead to LEV molecule agglomeration, impacting removal efficiency.

Keywords:
Adsorption π−π EDA interactions Molecular dynamics simulation

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Environmental Science

Background:

  • Levofloxacin (LEV) is a widely used antibiotic.
  • Carbon nanotubes (CNTs) are explored for pollutant adsorption.
  • Understanding LEV-CNT interactions is crucial for environmental remediation.

Purpose of the Study:

  • To investigate the adsorption of levofloxacin (LEV) onto single-wall carbon nanotubes (SCNT).
  • To analyze the effect of LEV concentration on adsorption behavior using molecular dynamics.
  • To elucidate the interaction mechanisms between LEV molecules and SCNT.

Main Methods:

  • Molecular dynamics (MD) simulations were employed.
  • Analysis included radial distribution function, mean square displacement, and interaction energy calculations.
  • Simulations covered varying concentrations of LEV solutions.

Main Results:

  • LEV molecules adsorb onto SCNT surfaces.
  • Higher LEV concentrations resulted in decreased adsorption efficiency due to molecule agglomeration.
  • LEV molecules exhibited free diffusion initially, followed by adsorption-induced agglomeration within 15 ns.
  • Energy changes correlated with LEV concentration.
  • A distance of 0.4 nm between benzene rings indicated parallel-slipped π-π electron-donor-acceptor (EDA) interactions driving agglomeration.

Conclusions:

  • LEV adsorption on SCNT is concentration-dependent.
  • Agglomeration at higher concentrations hinders effective adsorption.
  • π-π EDA interactions play a key role in LEV molecule aggregation.
  • Simulation findings offer insights into benzene-based pollutant adsorption and removal by adsorbents.