Molecular simulation-based insights into dye pollutant adsorption: A perspective review.

Growing concerns about environmental pollution have highlighted the need for efficient and sustainable methods to remove dye contamination from various ecosystems. In this context, computational methods such as molecular dynamics (MD), Monte Carlo (MC) simulations, quantum mechanics (QM) calculations, and machine learning (ML) methods are powerful tools used to study and predict the adsorption processes of dyes on various adsorbents. These methods provide detailed insights into the molecular interactions and mechanisms involved, which can be crucial for designing efficient adsorption systems.

Tackling antibiotic contaminations in wastewater with novel Modified-MOF nanostructures: A study of molecular simulations and DFT calculations.

The contamination of wastewater with antibiotics has emerged as a critical global challenge, with profound implications for environmental integrity and human well-being. Adsorption techniques have been meticulously investigated and developed to mitigate and alleviate their effects. In this study, we have investigated the adsorption behaviour of Erythromycin (ERY), Gentamicin (GEN), Levofloxacin (LEVO), and Metronidazole (MET) antibiotics as pharmaceutical contaminants (PHCs) on amide-functionalized (RC (=O)NH)/MIL-53 (Al) (AMD/ML53A), using molecular simulations and density functional theory (DFT) calculations.

Synthesis characterization of Zn-based MOF and their application in degradation of water contaminants.

Metal-organic frameworks (MOFs) are currently popular porous materials with research and application value in various fields such as medicine and engineering. Aiming at the application of MOFs in photocatalysis, this paper mainly reviews the main synthesis methods of ZnMOFs and the latest research progress of Zn MOF-based photocatalysts to degrade organic pollutants in water, such as organic dyes. This nanomaterial is being used to treat wastewater and has proven to be very efficient because of its exceptionally large surface area and porous nature.

Nickel oxide nanoparticles synthesis using plant extract and evaluation of their antibacterial effects on Streptococcus mutans.

Dental decay is known in the world as the most common human infectious disease. Ascending process of dental caries index in the world shows the failure of oral disease prevention. Streptococcus mutans bacteria cause acid damage and tooth decay by producing acid over time.

Hybrid Material Based on an Amorphous-Carbon Matrix and ZnO/Zn for the Solar Photocatalytic Degradation of Basic Blue 41.

Innovative composites based on an amorphous-carbon matrix containing a second phase ZnO oxide and/or highly dispersed Zn metallic were synthesized via a modified Pechini route, in which a partial pyrolysis method was reached. Studies of adsorption in the dark and the photocatalytic activity for the cationic azo-dye, basic blue 41, and degradation were carried out. X-ray diffraction patterns for the carbon matrix and its composite with Zn show characteristics of the amorphous carbon.

Photochemical reactivity of apical oxygen in KSr(2)Nb(5)O(15) materials for environmental remediation under UV irradiation.

The photocatalytic activity of a series of novel KSrNbO materials was studied using the photooxidation of methylene blue as model reaction. The influence of the calcination time upon the crystalline structure and photoactivity was verified. Characterization was performed by XRD, SEM, FTIR, UV-Vis/DR, Helium picnometry, and N and CO adsorption-desorption isotherms.