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Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning.
(Science Direct, 2021-07)
Zeolite frameworks can provide pores that enable selective heavy metals sorption, making these materials promising for energy-efficient heavy metals capture. In the present study, the adsorption of hazardous heavy metal ...
Computational screening of zeolites for the adsorption of selected pharmaceutical pollutants
(SN Applied Sciences, 2020-10-27)
Molecular simulations have been used as a screening tool to identify promising zeolites for the removal of selected pharmaceutical pollutants. 40 zeolites with different structural and chemical configurations were studied. ...
Simulation guided prediction of zeolites for the sorption of selected anions from water: Machine learning predictors for enhanced loading
(Journal of Molecular Liquids, 2022-06-01)
The development of highly efficient adsorbents, especially those that can harvest anions like CrO42−, AsO43−, NO3– and PO43−, is one of the principal challenges in the water treatment field. The current study utilized a ...
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learnin
(Computational Materials Science, 2021-04-23)
Zeolite frameworks can provide pores that enable selective heavy metals sorption, making these materials promising for energy-efficient heavy metals capture. In the present study, the adsorption of hazardous heavy metal ...