3O4 nanocomposite: Molecular dynamics and Monte Carlo simulations
Adsorption of methylene blue and rhodamine B on graphene oxide-Fe
Graphene oxide based magnetic nanocomposite (GO-Fe3O4) was synthesized using the coprecipitation method. Intercalation of nanoparticles has resulted in the modified interlayer spacing of GO sheets, it is increased from 0.82 to 1.11 nm. Nanocomposite was characterized
using TEM, AFM, XRD, UV-Visible and Raman spectroscopy. Magnetic nanocomposite is tested for removal of industrial dyes MB and RB through the adsorption process. The adsorbent dosage, dye concentration, and adsorption time are optimized in an optimal condition in the dye removal experiments
(0.1 g/L adsorbent (GO), 10 mg/L of MB and RB with 25 minutes adsorption time). Adsorption capacity of 100 and 80 mg/g was achieved for MB and RB respectively. Preferential behavior of nanocomposite towards MB over RB can be attributed to the differential electrostatic and geometrical interactions.
Differential behavior towards adsorption of dyes is further studied by Monte Carlo adsorption locator and molecular dynamics simulations. Adsorption energies corresponding to MB/GO, RB/GO, MB/Fe3O4, and RB/Fe3O4 systems show that certain configurations
favor adsorption on GO and Fe3O4 surfaces. Radial distribution function calculation shows the geometric separation of 2.23 and 5.13 Å for MB and RB respectively, which has profound effect on electrostatic and π-π interaction.
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Document Type: Research Article
Department of Physics, United Arab Emirates University, Al-Ain 15551, United Arab Emirates
Materials Engineering, Indian Institute of Science, Bangalore 560012, India
Department of Geology, United Arab Emirates University, Al-Ain 15551, United Arab Emirates
Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
Centre for Nano Science and Engineering, Indian Institute of Science, Bangalore 560012, India
March 1, 2020
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