ArticleScientific reports2021
Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- A sustainable bio-adsorbent from cork oak leaves for methylene blue removal: RSM-BBD optimization, regeneration, DFT/MD insights, and contributions to the SDGs.Scientific reports · 2026Article
- Adsorption characteristics of metronidazole on CoZr-LDH and its GO nanocomposite: Experimental and theoretical study.Heliyon · 2025Article
- InBiochemistry and biophysics reports · 2024Article
- Breakdown of Langmuir Adsorption Isotherm in Small Closed Systems.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Article
- Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications.Scientific reports · 2022Article
- Neural-based modeling adsorption capacity of metal organic framework materials with application in wastewater treatment.Scientific reports · 2022Article
- Costunolide Loaded in pH-Responsive Mesoporous Silica Nanoparticles for Increased Stability and an Enhanced Anti-Fibrotic Effect.Pharmaceuticals (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
8 authors.
Funding
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.
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Registered trials
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