Environmental monitoring and assessment
Jun 19, 2024
Activated hazelnut shell (HSAC), an organic waste, was utilized for the adsorptive removal of Congo red (CR) dye from aqueous solutions, and a modelling study was conducted using artificial neural networks (ANNs). The structure and characteristic fun...
The screening and design of "green" biochar materials with high adsorption capacity play a pivotal role in promoting the sustainable treatment of Cd(II)-containing wastewater. In this study, six typical machine learning (ML) models, namely Linear Reg...
Chromatographic separation processes are most often modeled in the form of partial differential equations (PDEs) to describe the complex adsorption equilibria and kinetics. However, identifying parameters in such a model requires substantial computat...
The accurate prediction of standard vaporization enthalpy (ΔH°) for volatile organic compounds (VOCs) is of paramount importance in environmental chemistry, industrial applications and regulatory compliance. To overcome traditional experimental metho...
The prediction of thermodynamic properties of carbon-based molecules based on their geometrical conformation using fluctuation and density functional theories has achieved great success in the field of energy chemistry, while the excessive computatio...
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...
SAR and QSAR in environmental research
Apr 9, 2024
In this study, we focus on the development of Quantitative Structure-Property Relationship (QSPR) models to predict the critical micelle concentration (CMC) for per- and polyfluoroalkyl substances (PFASs). Experimental CMC values for both fluorinated...
Journal of chemical information and modeling
Mar 15, 2024
Chemical reactions serve as foundational building blocks for organic chemistry and drug design. In the era of large AI models, data-driven approaches have emerged to innovate the design of novel reactions, optimize existing ones for higher yields, an...
Journal of chemical information and modeling
Feb 12, 2024
There has been a growing recognition of the need for diversity and inclusion in scientific fields. This trend is reflected in the Journal of Chemical Information and Modeling (JCIM), where there has been a gradual increase in the number of papers tha...
During gasification the kinetic and thermodynamic parameter depend on both the feedstock and the process conditions. As a result, one needs to enhance the understanding of how to model numerically these parameters using thermogravimetric analyzer. Co...
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