Journal of chemical information and modeling
Apr 16, 2024
Adsorption free energies of 32 small biomolecules (amino acids side chains, fragments of lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular dynamics - metadynamics methodology, have been analyzed using statistical m...
Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
Apr 12, 2024
Heavy metal ions are considered to be the most prevalent and toxic water contaminants. The objective of thois work was to investigate the effectiveness of employing the adsorption technique in a laboratory-size reactor to remove copper (II) ions from...
In water treatment processes (WTPs), artificial intelligence (AI) based techniques, particularly machine learning (ML) models have been increasingly applied in decision-making activities, process control and optimization, and cost management. At leas...
This study aimed to develop surface complexation modeling-machine learning (SCM-ML) hybrid model for chromate and arsenate adsorption on goethite. The feasibility of two SCM-ML hybrid modeling approaches was investigated. Firstly, we attempted to uti...
Environmental science and pollution research international
Apr 5, 2024
Aqueous fluoride ( ) pollution is a global threat to potable water security. The present research envisions the development of novel adsorbents from indigenous Limonia acidissima L. (fruit pericarp) for effective aqueous defluoridation. The adsorben...
The current investigation reports the usage of adaptive neuro-fuzzy inference system (ANFIS) and artificial neural network (ANN), the two recognized machine learning techniques in modelling tetracycline (TC) adsorption onto Cynometra ramiflora fruit ...
Environmental science and pollution research international
Mar 20, 2024
Data mining by machine learning (ML) has recently come into application in heavy metals purification from wastewater, especially in exploring lead removal by biochar that prepared using tube furnace (TF-C) and fluidized bed (FB-C) pyrolysis methods. ...
Journal of chemical information and modeling
Jan 10, 2024
Catalyst screening is a critical step in the discovery and development of heterogeneous catalysts, which are vital for a wide range of chemical processes. In recent years, computational catalyst screening, primarily through density functional theory ...
Aged microplastics are ubiquitous in the aquatic environment, which inevitably accumulate metals, and then alter their migration. Whereas, the synergistic behavior and effect of microplastics and Hg(II) were rarely reported. In this context, the adso...
International journal of biological macromolecules
Oct 30, 2023
In the present study, a new application was proposed for the eucalyptus sawdust waste, which is an environmental passive. Three adsorbent materials composed of chitosan (CS), sawdust (CSW), and magnetic beads (CSWF) were developed and used for the Di...
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