Mechanisms of removal of three widespread pharmaceuticals by two clay materials

Dordio, Ana V.; Miranda, Sandra M.; Ramalho, J. P. Prates; Carvalho, A.J. Palace

doi:10.1016/j.jhazmat.2016.05.091

“…Currently, oxidation and advanced oxidation processes, membrane filtration, and adsorption-based processes are seen as the most promising advanced treatment options, with each technology having advantages and drawbacks. 7,9,[13][14][15][16][17] In the field of adsorption-based removal of emerging contaminants, activated carbons (ACs) and related carbonbased materials constitute the most widely studied class of adsorbents, 13,[16][17][18][19] but several groups of silica-based materials have also been proposed, 17,20 among them clay minerals, 16,[21][22][23] mesoporous silicas, 24,25 natural zeolites, 21,26,27 and synthetic hydrophobic high-silica zeolites. 28 The first systematic study of highly siliceous zeolites targeting this application was reported in 2009 by Rossner et al, who investigated mordenite (MOR topology 29 ) and zeolite Y (FAU topology) for the adsorption of 25 organic contaminants from spiked lake water.…”

Section: Introductionmentioning

confidence: 99%

Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants

Fischer

¹

2020

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“…Currently, oxidation and advanced oxidation processes, membrane filtration, and adsorption-based processes are seen as the most promising advanced treatment options, with each technology having advantages and drawbacks. [7,9,[13][14][15][16][17] In the field of adsorption-based removal of emerging contaminants, activated carbons (ACs) and related carbon-based materials constitute the most widely studied class of adsorbents, [13,[16][17][18][19] but several groups of silica-based materials have also been proposed, [17,20] among them clay minerals, [16,[21][22][23] mesoporous silicas, [24,25] natural zeolites, [21,26,27] and synthetic hydrophobic high-silica zeolites. [28] The first systematic study of highly siliceous zeolites targeting this application was reported in 2009 by Rossner et al, who investigated mordenite (MOR topology [29]) and zeolite Y (FAU topology) for the adsorption of 25 organic contaminants from spiked lake water.…”

Section: Introductionmentioning

confidence: 99%

Simulation-Based Evaluation of Zeolite Adsorbents for the Removal of Emerging Contaminants

Fischer¹

2020

Preprint

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A number of experimental studies have evaluated the potential of hydrophobic high-silica zeolites for the adsorptive removal of emerging organic contaminants, such as pharmaceuticals and personal care products, from water. Despite the widespread use of molecular modelling techniques in various other fields of zeolite science, the adsorption of pharmaceuticals and related pollutants has hardly been studied computationally. In this work, inexpensive molecular simulations using a literature force field (DREIDING) were performed to study the interaction of 21 emerging contaminants with two all-silica zeolites, mordenite (MOR topology) and zeolite Y (FAU topology). The selection of adsorbents and adsorbates was based on a previous experimental investigation of organic contaminant removal using high-silica zeolites (Rossner et al., Water Res. 2009, 43, 3787–3796). An analysis of the lowest-energy configurations revealed a good correspondence between calculated interaction energies and experimentally measured removal efficiencies (strong interaction – high removal), despite a number of inherent simplifications. This indicates that such simulations could be used as a screening tool to identify promising zeolites for adsorption-based pollutant removal prior to experimental investigations. To illustrate the predictive capabilities of the method, additional calculations were performed for acetaminophen adsorption in 11 other zeolite frameworks, as neither mordenite nor zeolite Y remove this pharmaceutical efficiently. Furthermore, the lowest-energy configurations were analysed for selected adsorbent-adsorbate combinations in order to explain the observed differences in affinity.

show abstract

“…Currently, oxidation and advanced oxidation processes, membrane filtration, and adsorption-based processes are seen as the most promising advanced treatment options, with each technology having advantages and drawbacks. 7,9,[13][14][15][16][17] In the field of adsorption-based removal of emerging contaminants, activated carbons (ACs) and related carbon-based materials constitute the most widely studied class of adsorbents, 13, [16][17][18][19] but several groups of silica-based materials have also been proposed, 17,20 among them clay minerals, 16,[21][22][23] mesoporous silicas, 24,25 natural zeolites, 21,26,27 and synthetic hydrophobic high-silica zeolites. 28 The first systematic study of highly siliceous zeolites targeting this application was reported in 2009 by Rossner et al, who investigated mordenite (MOR topology 29 ) and zeolite Y (FAU topology) for the adsorption of 25 organic contaminants from spiked lake water.…”

Section: Introductionmentioning

confidence: 99%

Simulation-Based Evaluation of Zeolite Adsorbents for the Removal of Emerging Contaminants

Fischer¹

2020

Preprint

0

View full text Add to dashboard Cite

A number of experimental studies have evaluated the potential of hydrophobic high-silica zeolites for the adsorptive removal of emerging organic contaminants, such as pharmaceuticals and personal care products, from water. Despite the widespread use of molecular modelling techniques in various other fields of zeolite science, the adsorption of pharmaceuticals and related pollutants has hardly been studied computationally. In this work, inexpensive molecular simulations using a literature force field (DREIDING) were performed to study the interaction of 21 emerging contaminants with two all-silica zeolites, mordenite (MOR topology) and zeolite Y (FAU topology). The selection of adsorbents and adsorbates was based on a previous experimental investigation of organic contaminant removal using high-silica zeolites (Rossner et al., Water Res. 2009, 43, 3787–3796). An analysis of the lowest-energy configurations revealed a good correspondence between calculated interaction energies and experimentally measured removal efficiencies (strong interaction – high removal), despite a number of inherent simplifications. This indicates that such simulations could be used as a screening tool to identify promising zeolites for adsorption-based pollutant removal prior to experimental investigations. To illustrate the predictive capabilities of the method, additional calculations were performed for acetaminophen adsorption in 11 other zeolite frameworks, as neither mordenite nor zeolite Y remove this pharmaceutical efficiently. Furthermore, the lowest-energy configurations were analysed for selected adsorbent-adsorbate combinations in order to explain the observed differences in affinity.

show abstract

Mechanisms of removal of three widespread pharmaceuticals by two clay materials

Cited by 80 publications

References 62 publications

Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants

Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants

Simulation-Based Evaluation of Zeolite Adsorbents for the Removal of Emerging Contaminants

Simulation-Based Evaluation of Zeolite Adsorbents for the Removal of Emerging Contaminants

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