Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica
出版年份 2021 全文链接
标题
Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica
作者
关键词
Molecular dynamic simulation, Tri-amino functionalized silica, Adsorption, Wastewater treatment, Dye removal
出版物
JOURNAL OF MOLECULAR LIQUIDS
Volume 330, Issue -, Pages 115544
出版商
Elsevier BV
发表日期
2021-02-05
DOI
10.1016/j.molliq.2021.115544
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- A novel and facile green synthesis method to prepare LDH/MOF nanocomposite for removal of Cd(II) and Pb(II)
- (2021) Roozbeh Soltani et al. Scientific Reports
- Synthesis, molecular dynamics simulation and adsorption study of different pollutants on functionalized mesosilica
- (2021) Rasool Pelalak et al. Scientific Reports
- Application of Mineral Iron-Based Natural Catalysts in Electro-Fenton Process: A Comparative Study
- (2021) Zahra Heidari et al. Catalysts
- Oak wood ash/GO/Fe3O4 adsorption efficiencies for cadmium and lead removal from aqueous solution: Kinetics, equilibrium and thermodynamic evaluation
- (2021) Rasool Pelalak et al. Arabian Journal of Chemistry
- Molecular modeling investigation on mechanism of cationic dyes removal from aqueous solutions by mesoporous materials
- (2021) Zahra Heidari et al. JOURNAL OF MOLECULAR LIQUIDS
- Efficient oxidation/mineralization of pharmaceutical pollutants using a novel Iron (III) oxyhydroxide nanostructure prepared via plasma technology: Experimental, modeling and DFT studies
- (2021) Rasool Pelalak et al. JOURNAL OF HAZARDOUS MATERIALS
- Efficient photocatalytic degradation of furosemide by a novel sonoprecipited ZnO over ion exchanged clinoptilolite nanorods
- (2020) Zahra Heidari et al. SEPARATION AND PURIFICATION TECHNOLOGY
- Development and Validation of a Two-Stage Kinetic Sorption Model for Polymer and Surfactant Transport in Porous Media
- (2020) Hamed Mohammadnejad et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
- Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study
- (2020) Tarek Lemaoui et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Enhanced heterogeneous catalytic ozonation of pharmaceutical pollutants using a novel nanostructure of iron-based mineral prepared via plasma technology: A comparative study
- (2020) Rasool Pelalak et al. JOURNAL OF HAZARDOUS MATERIALS
- Determining the effect of the non-ionic surfactant AEO9 on lignite adsorption and wetting via molecular dynamics (MD) simulation and experiment comparisons
- (2020) Mingyue Yuan et al. FUEL
- Degradation of sulfonamide antibiotics using ozone-based advanced oxidation process: Experimental, modeling, transformation mechanism and DFT study
- (2020) Rasool Pelalak et al. SCIENCE OF THE TOTAL ENVIRONMENT
- A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions
- (2020) Malika Khnifira et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Degradation of furosemide using photocatalytic ozonation in the presence of ZnO/ICLT nanocomposite particles: Experimental, modeling, optimization and mechanism evaluation
- (2020) Zahra Heidari et al. JOURNAL OF MOLECULAR LIQUIDS
- Cationic dyes adsorption by Na-Montmorillonite Nano Clay: Experimental study combined with a theoretical investigation using DFT-based descriptors and molecular dynamics simulations
- (2019) Rachid El Haouti et al. JOURNAL OF MOLECULAR LIQUIDS
- Immobilizing amino-functionalized mesoporous silica into sodium alginate for efficiently removing low concentrations of uranium
- (2019) Xiaoyu Jiang et al. JOURNAL OF CLEANER PRODUCTION
- Preparation of mesoporous silica materials functionalized with various amino-ligands and investigation of adsorption performances on aromatic acids
- (2019) Houmei Liu et al. CHEMICAL ENGINEERING JOURNAL
- Synthesis, DFT calculations and molecular docking study of mixed ligand metal complexes containing 4,4′-dimethyl-2,2′-bipyridyl as α-glucosidase inhibitors
- (2019) Davut Avcı et al. JOURNAL OF MOLECULAR STRUCTURE
- An overview on the removal of synthetic dyes from water by electrochemical advanced oxidation processes
- (2018) P.V. Nidheesh et al. CHEMOSPHERE
- Molecular dynamics simulations study for the effect of cations hydration on the surface tension of the electrolyte solutions
- (2018) Yuan Yuan et al. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
- Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis–azo dye derivatives
- (2018) Loutfy H. Madkour et al. JOURNAL OF MOLECULAR STRUCTURE
- A cytotoxicity, optical spectroscopy and computational binding analysis of 4-[3-acetyl-5-(acetylamino)-2-methyl-2,3-dihydro-1,3,4-thiadiazole-2-yl]phenyl benzoate in calf thymus DNA
- (2018) Subramani Karthikeyan et al. LUMINESCENCE
- Investigation of the task oriented dual function inhibitors in gas hydrate inhibition: A review
- (2018) Sana Yaqub et al. FLUID PHASE EQUILIBRIA
- Quantum chemical calculations and molecular modeling for methylene blue removal from water by a lignin-chitosan blend
- (2018) Mashallah Rezakazemi et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Computational study of acid blue 80 dye adsorption on low cost agricultural Algerian olive cake waste: Statistical mechanics and molecular dynamic simulations
- (2018) Khadra–Hanane Toumi et al. JOURNAL OF MOLECULAR LIQUIDS
- Adsorption of heavy metals on functionalized-mesoporous silica: A review
- (2017) Enshirah Da'na MICROPOROUS AND MESOPOROUS MATERIALS
- Evaluation of natural and cationic surfactant modified pumice for congo red removal in batch mode: Kinetic, equilibrium, and thermodynamic studies
- (2016) Hadi Shayesteh et al. JOURNAL OF MOLECULAR LIQUIDS
- Synthesis, characterization, molecular docking, DNA binding, cytotoxicity and DFT studies of 1-(4-methoxyphenyl)-3-(pyridine-3-ylmethyl)thiourea
- (2016) Md Mushtaque et al. JOURNAL OF MOLECULAR STRUCTURE
- CFD SIMULATION OF TRANSPORT PHENOMENA IN WASTEWATER TREATMENT VIA VACUUM MEMBRANE DISTILLATION
- (2016) Hadi Soltani et al. JOURNAL OF POROUS MEDIA
- Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
- (2016) Luis Domingo et al. MOLECULES
- Molecular dynamics simulation study of the interaction of mixed cationic/anionic surfactants with muscovite
- (2015) Li Wang et al. APPLIED SURFACE SCIENCE
- Dye and its removal from aqueous solution by adsorption: A review
- (2014) Mustafa T. Yagub et al. ADVANCES IN COLLOID AND INTERFACE SCIENCE
- COSMO-SAC Sigma Profile Generation with Conceptual Segment Concept
- (2014) Md Rashedul Islam et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Lithographically Cut Multiwalled Carbon Nanotubes: Opening Caps, Controlling Length Distribution, and Functionalization
- (2013) Rasool Pelalak et al. JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY
- Flocculation of both anionic and cationic dyes in aqueous solutions by the amphoteric grafting flocculant carboxymethyl chitosan-graft-polyacrylamide
- (2013) Zhen Yang et al. JOURNAL OF HAZARDOUS MATERIALS
- Theoretical study on the relationship between the molecular structure and corrosion inhibition efficiency of long alkyl side chain acetamide and isoxazolidine derivatives
- (2012) Yesim S. Kara et al. Protection of Metals and Physical Chemistry of Surfaces
- Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid
- (2011) N.O. Obi-Egbedi et al. JOURNAL OF MOLECULAR STRUCTURE
- On Koopmans’ theorem in density functional theory
- (2010) Takao Tsuneda et al. JOURNAL OF CHEMICAL PHYSICS
- Comparison of removal ability of indoor formaldehyde over different materials functionalized with various amine groups
- (2010) Doo Il Kim et al. JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
- Aqueous heavy metals removal by adsorption on amine-functionalized mesoporous silica
- (2008) José Aguado et al. JOURNAL OF HAZARDOUS MATERIALS
- Synthesis of polyamine flocculants and their potential use in treating dye wastewater
- (2007) Q.Y. Yue et al. JOURNAL OF HAZARDOUS MATERIALS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More