Removal of diclofenac sodium pollutant from drug contaminants using a hyper-cross-linked polymer adsorbent

Chenarani, Bentolhoda; Haratbar, Pouran Rahnama; Ghaemi, Ahad

doi:10.1007/s13726-022-01085-1

Cited by 12 publications

(4 citation statements)

References 57 publications

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“…Recent modeling and experimental results for diclofenac adsorption, for example, adsorption on modified or pristine graphene, 76 on alginate/carbon-based films 77 or hyper-cross-linked polymer 78 exhibit a similar range of binding affinity between generally 10–14 k B T and are therefore very comparable to the findings of this study. Furthermore, the binding affinities compare well to the values obtained by recently developed active carbon materials and biochars.…”

Section: Resultssupporting

confidence: 85%

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Hafner,

Klein,

Urbassek

2023

J. Phys. Chem. B

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The presence of pharmaceuticals in drinking water has generated considerable scientific interest in potential improvements to polymeric membranes for water purification at the nanoscale. In this work, we investigate the adsorption of diclofenac and its ultraviolet (UV) phototransformation products on amorphous and crystalline poly(vinylidene difluoride) (PVDF) membrane surfaces at the nanoscale using molecular modeling. We report binding affinities by determining the free energy landscape via the extended adaptive biasing force method. The high binding affinities of the phototransformation products found are consistent with qualitative experimental results. For diclofenac, we found similar or better affinities than those for the phototransformation products, which seems to be in contrast to the experimental findings. This discrepancy can only be explained if the maximum adsorption density of diclofenac is much lower than that of the products. Overall, negligible differences between the adsorption affinities of the crystalline phases are observed, suggesting that no tuning of the PVDF surfaces is necessary to optimize filtration capabilities.

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Section: Resultssupporting

confidence: 85%

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Hafner,

Klein,

Urbassek

2023

J. Phys. Chem. B

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“…Ref reports a free energy Δ G of ≈−6.1 kcal mol –1 in 298 K for the interaction between DIC and human serum albumin, the most abundant protein in blood plasma. Furthermore, the binding affinity of DIC is in the range of −8.2 to −5.9 kcal mol –1 on pristine graphene, alignate/carbon-based films, or hyper cross-linked polymers …”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, the binding affinity of DIC is in the range of −8.2 to −5.9 kcal mol –1 on pristine graphene, 74 alignate/carbon-based films, 75 or hyper cross-linked polymers. 76 …”

Section: Resultsmentioning

confidence: 99%

Adsorption of Diclofenac and PFBS on a Hair Keratin Dimer

Hafner,

Wolfgramm,

Klein

et al. 2023

J. Phys. Chem. B

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Environmental pollution by man-made toxic and persistent organic compounds, found throughout the world in surface and groundwater, has various negative effects on aquatic life systems and even humans. Therefore, it is important to develop and improve water treatment technologies capable of removing such substances from wastewater and purifying drinking water. The two substances investigated are the widely used painkiller diclofenac and a member of the class of "forever chemicals", perfluorobutanesulfonate. Both are known to have serious negative effects on living organisms, especially under long-term exposure, and are detectable in human hair, suggesting adsorption to a part of the hair fiber complex. In this study, a human hair keratin dimer is investigated for its ability to absorb diclofenac and perfluorobutanesulfonate. Initial predictions for binding sites are obtained via molecular docking and subjected to molecular dynamics simulations for more than 1 μs. The binding affinities obtained by the linear interaction energy method are high enough to motivate further research on human hair keratins as a sustainable, low-cost, and easily allocatable filtration material.

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“…Active sites with appropriate energy value occupied first as compared to lower energy sites. KT is the factor that show relationship between adsorbent and adsorbate [35]. Table S8 shows the study of Temkin adsorption isotherm.…”

Section: Temkin Isothermmentioning

confidence: 99%

Fabrication of New Hyper-Cross-linked polymer for Efficient Heavy metal Adsorption from Industrial Wastewater

Areej,

Raza,

Abid

et al. 2024

Preprint

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New Hyper cross-linked polymer (HCP) of Resorcinol (1, 3-dihydroxybenzol) “R-HCP” is synthesized using Friedel-Craft Reaction for the removal of cadmium metal ions from industrial wastewater. Real industrial wastewater samples are used to evaluate the adsorption capability of R-HCP. Fabricated R-HCP is characterized through Fourier transform infrared spectroscopy (FTIR), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM), X-ray diffraction analysis (XRD), EDX (Energy dispersive x-ray spectroscopy) and BET (Brunauer–Emmett–Teller). The BET surface area of R-HCP is 221.5848m2g− 1.Through salt addition method, the point of zero charge (PZC) was also determined, and its value is 2.0 pH. The greatest adsorption value of 93% was obtained at pH 10 with 0.5 g of adsorbent, 9-minute contact time and favors exothermic reaction. Langmuir, Freundlich and Temkin isotherms were studied and results shows that Freundlich model is the best fit. Adsorption kinetics investigation shows that it follows pseudo first order kinetic model. Study of the effect of interfering ions including calcium, magnesium, sodium, and potassium demonstrate the decrease in adsorption capacity to little extent. R-HCP can be recycled and have regeneration capacity which is novel and distinguished feature of this adsorbent.

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Removal of diclofenac sodium pollutant from drug contaminants using a hyper-cross-linked polymer adsorbent

Cited by 12 publications

References 57 publications

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Adsorption of Diclofenac and Its UV Phototransformation Products in an Aqueous Solution on PVDF: A Molecular Modeling Study

Adsorption of Diclofenac and PFBS on a Hair Keratin Dimer

Fabrication of New Hyper-Cross-linked polymer for Efficient Heavy metal Adsorption from Industrial Wastewater

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