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

Scientific Reports

Zahra Heidari¹  Azam Marjani²  Roozbeh Soltani³  Rahime Eshaghi Malekshah⁴  Mohammadreza Aallaei⁵  Mashallah Rezakazemi⁶  Rasool Pelalak⁷  Saeed Shirazian⁸ 

[1] Chemical Engineering Faculty, Sahand University of Technology;Department for Management of Science and Technology Development, Ton Duc Thang University;Department of Chemistry, Arak Branch, Islamic Azad University;Department of Chemistry, College of Science, Semnan University;Department of Chemistry, Faculty of Science, Imam Hossein University;Faculty of Chemical and Materials Engineering, Shahrood University of Technology;Institute of Research and Development, Duy Tan University;Laboratory of Computational Modeling of Drugs, South Ural State University;

DOI  :  10.1038/s41598-020-80566-w

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown