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

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...

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Autores principales:	Rasool Pelalak, Roozbeh Soltani, Zahra Heidari, Rahime Eshaghi Malekshah, Mohammadreza Aallaei, Azam Marjani, Mashallah Rezakazemi, Saeed Shirazian
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b70ac3a9f0eb4229af5c9a4f13f13c5d
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spelling	oai:doaj.org-article:b70ac3a9f0eb4229af5c9a4f13f13c5d2021-12-02T10:49:34ZSynthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica10.1038/s41598-020-80566-w2045-2322https://doaj.org/article/b70ac3a9f0eb4229af5c9a4f13f13c5d2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-80566-whttps://doaj.org/toc/2045-2322Abstract 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.Rasool PelalakRoozbeh SoltaniZahra HeidariRahime Eshaghi MalekshahMohammadreza AallaeiAzam MarjaniMashallah RezakazemiSaeed ShirazianNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Rasool Pelalak Roozbeh Soltani Zahra Heidari Rahime Eshaghi Malekshah Mohammadreza Aallaei Azam Marjani Mashallah Rezakazemi Saeed Shirazian Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
description	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.
format	article
author	Rasool Pelalak Roozbeh Soltani Zahra Heidari Rahime Eshaghi Malekshah Mohammadreza Aallaei Azam Marjani Mashallah Rezakazemi Saeed Shirazian
author_facet	Rasool Pelalak Roozbeh Soltani Zahra Heidari Rahime Eshaghi Malekshah Mohammadreza Aallaei Azam Marjani Mashallah Rezakazemi Saeed Shirazian
author_sort	Rasool Pelalak
title	Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
title_short	Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
title_full	Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
title_fullStr	Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
title_full_unstemmed	Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
title_sort	synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b70ac3a9f0eb4229af5c9a4f13f13c5d
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_version_	1718396613240553472

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

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