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Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica

Authors :
Rasool Pelalak
Roozbeh Soltani
Zahra Heidari
Rahime Eshaghi Malekshah
Mohammadreza Aallaei
Azam Marjani
Mashallah Rezakazemi
Saeed Shirazian
Source :
Scientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
Publication Year :
2021
Publisher :
Nature Portfolio, 2021.

Abstract

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

Subjects :
Medicine
Science

Details

Language :
English
ISSN :
20452322
Volume :
11
Issue :
1
Database :
Directory of Open Access Journals
Journal :
Scientific Reports
Publication Type :
Academic Journal
Accession number :
edsdoj.b70ac3a9f0eb4229af5c9a4f13f13c5d
Document Type :
article
Full Text :
https://doi.org/10.1038/s41598-020-80566-w