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Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
- Source :
- Scientific Reports, Vol 11, Iss 1, Pp 1-13 (2021), Scientific Reports
- Publication Year :
- 2021
- Publisher :
- Nature Portfolio, 2021.
-
Abstract
- Experimental and computational works were carried out on a new type of mesoporous silica. In the experimental section, functionalized hollow mesosilica spheres were prepared via a facile technique and then evaluated using some analytical techniques (FESEM, TEM, L-XRD, FTIR, BET-BJH, and TGA). The obtained results revealed that the synthesized material had hollow structure with a diamino-grafted porous shell. The molecular separation of crystal Violet (CV) and neutral Red (NR) dyes from water were investigated by adsorption process using the synthesized powder. Influence of adsorbent loading was evaluated as adsorption ability and dyes removal efficiency. Also, the obtained modeling results revealed appropriate fitting of data with non-linear Langmuir model. The theoretical studies were employed to study the adsorption and removal mechanism of cationic (CV and NR) and anionic (orange II (OII)) dyes using molecular dynamics calculations. Moreover, the simulation outcomes provided valuable information about quantum chemical properties including the HOMO–LUMO maps, chemical reactivity, global softness (σ) and hardness (η) for silica-linker-water-dyes components.
- Subjects :
- Materials science
Mathematics and computing
Science
02 engineering and technology
010402 general chemistry
01 natural sciences
Biochemistry
Article
chemistry.chemical_compound
symbols.namesake
Molecular dynamics
Adsorption
Engineering
Crystal violet
Fourier transform infrared spectroscopy
Porosity
Multidisciplinary
Cationic polymerization
Langmuir adsorption model
Mesoporous silica
021001 nanoscience & nanotechnology
0104 chemical sciences
Chemistry
chemistry
Chemical engineering
symbols
Medicine
0210 nano-technology
Subjects
Details
- Language :
- English
- ISSN :
- 20452322
- Volume :
- 11
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- Scientific Reports
- Accession number :
- edsair.doi.dedup.....589c8466bec0b14bef5f3280baefd823