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“Model-based assessment of estrogen removal by nitrifying activated sludge”. Peng L, Dai X, Liu Y, Sun J, Song S, Ni B-J, Chemosphere 197, 430 (2018). http://doi.org/10.1016/J.CHEMOSPHERE.2018.01.035
Abstract: Complete removal of estrogens such as estrone (E1), estradiol (E2), estriol (E3) and ethinylestradiol (EE2) in wastewater treatment is essential since their release and accumulation in natural water bodies are giving rise to environment and health issues. To improve our understanding towards the estrogen bioremediation process, a mathematical model was proposed for describing estrogen removal by nitrifying activated sludge. Four pathways were involved in the developed model: i) biosorption by activated sludge flocs; ii) cometabolic biodegradation linked to ammonia oxidizing bacteria (AOB) growth; iii) non growth biodegradation by AOB; and iv) biodegradation by heterotrophic bacteria (HB). The degradation kinetics was implemented into activated sludge model (ASM) framework with consideration of interactions between substrate update and microorganism growth as well as endogenous respiration. The model was calibrated and validated by fitting model predictions against two sets of batch experimental data under different conditions. The model could satisfactorily capture all the dynamics of nitrogen, organic matters (COD), and estrogens. Modeling results suggest that for El, E2 and EE2, AOB-linked biodegradation is dominant over biodegradation by HB at all investigated COD dosing levels. However, for E3, the increase of COD dosage triggers a shift of dominant pathway from AOB biodegradation to HB biodegradation. Adsorption becomes the main contributor to estrogen removal at high biomass concentrations. (C) 2018 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CHEMOSPHERE.2018.01.035
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“Modelling cometabolic biotransformation of sulfamethoxazole by an enriched ammonia oxidizing bacteria culture”. Peng L, Kassotaki E, Liu Y, Sun J, Dai X, Pijuan M, Rodriguez-Roda I, Buttiglieri G, Ni B-J, Chemical engineering science 173, 465 (2017). http://doi.org/10.1016/J.CES.2017.08.015
Abstract: Antibiotics such as sulfamethoxazole (SFX) are environmentally hazardous after being released into the aquatic environment and challenges remain in the development of engineered prevention strategies. In this work, a mathematical model was developed to describe and evaluate cometabolic biotransformation of SFX and its transformation products (TPs) in an enriched ammonia oxidizing bacteria (AOB) culture. The growth-linked cometabolic biodegradation by AOB, non-growth transformation by AOB and nongrowth transformation by heterotrophs were considered in the model framework. The production of major TPs comprising 4-Nitro-SFX, Desamino-SFX and N-4-Acetyl-SFX was also specifically modelled. The validity of the model was demonstrated through testing against literature reported data from extensive batch tests, as well as from long-term experiments in a partial nitritation sequencing batch reactor (SBR) and in a combined SBR + membrane aerated biofilm reactor performing nitrification/denitrification. Modelling results revealed that the removal efficiency of SFX increased with the increase of influent ammonium concentration, whereas the influent organic matter, hydraulic retention time and solid retention time exerted a limited effect on SFX biodegradation with the removal efficiencies varying in a narrow range. The variation of influent SFX concentration had no impact on SFX removal efficiency. The established model framework enables interpretation of a range of experimental observations on SFX biodegradation and helps to identify the optimal conditions for efficient removal. (C) 2017 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CES.2017.08.015
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“Monitoring of NO2 in the ambient air with passive samplers before and after a road reconstruction event”. Stranger M, Krata A, Kontozova-Deutsch V, Bencs L, Deutsch F, Worobiec A, Naveau I, Roekens E, Van Grieken R, Microchemical journal 90, 93 (2008). http://doi.org/10.1016/J.MICROC.2008.04.001
Abstract: Nitrogen dioxide (NO2) concentrations were used to evaluate the air quality before and after the infrastructural change of an important traffic artery in Mortsel, Antwerp (Belgium). During the reconstruction works two pairs of traffic lanes were reduced to one in each direction. Two sampling campaigns were conducted: the first one before the works in 2003 and the second one in 2005, after the road works were finished. Sampling was performed on a weekly base with the use of passive diffusion tubes on the streets, and also indoors in nearby houses. The samples were analyzed by ion chromatography, from which data the NO2 concentrations in air could be calculated. These results were compared with NO2 values from the air monitoring station 42R801 of the Flemish Environment Agency in Borgerhout, Antwerp. On the base of different NO2 concentrations, correlated well with the traffic density, sampling locations were classified into three groups as follows: 1) heavily polluted (heavy traffic); 2) moderately polluted (medium traffic); or 3) less polluted (low traffic density). Sampling sites located further from the road works, enclosed to the group less polluted, showedthe lowestNO2 concentrations. The highestNO2 levelwas found for the locations close to reconstructionworks, which belonged to the group heavily polluted. The contribution of NO2 was at the samelevel before and after the roadworks. During the first campaign it ranged from30±7 µg/m3 to 71±11 µg/m3 and during the second sampling itwas between 36±17 µg/m3 and 73±17 µg/m3. These modernizationworks had no impact on preventing the traffic-related pollutant as NO2 and as a consequence no significant effect on the air quality in the studied region. It has been proven that the impact of traffic on the air quality is unmistakably high and simply reduction of the number of the traffic lanes, intended to discourage the traffic flow, had apparently no environmentally advantageous effect
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
DOI: 10.1016/J.MICROC.2008.04.001
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“Monitoring of tropospheric ozone in the ambient air with passive samplers”. Alejo ellys, Morales MC, Nuñez V, Bencs L, Van Grieken R, van Espen P, Microchemical journal 99, 383 (2011). http://doi.org/10.1016/J.MICROC.2011.06.010
Abstract: Two sampling campaigns in suburban places in the north zone of Santa Clara city, Cuba, have been carried out on a weekly base with the use of Radiello passive diffusion tubes in order to monitor the tropospheric ozone (O3) levels in 2010. The first campaign was scheduled from February to April (cold season) and the second one in August and October (warm season), both of them at two sampling sites, i.e., Farm and School of Art Instructors. After aqueous extraction, the samples were analyzed by UVVIS spectrophotometry. A seasonal trend was observed with the maximum O3 concentrations in the cold season and the minimum levels in the warm season. Samples collected during the cold season showed the highest O3 levels. Higher levels were reached at the Farm site with average values of about 58 ± 12 μg/m3, which exceeded the limit of the Cuban Standard 99:1999. In the warm season, the O3 concentrations were similar for both sites, but lower than those observed in the cold season. The overall, seasonal average value was found to be 24 μg/m3. Despite the higher weekly average temperatures in August, the O3 concentrations during this month showed the lowest values of the whole sampling period, which finding is in agreement with that reported by the Meteorological Institute of Cuba. Mathematical models, based on the Cochrane-Orcutt algorithm, were fitted to the acquired data set to explain the change in the tropospheric ozone concentrations under various meteorological conditions during the two campaigns. The correlation coefficients for both the cold and the warm seasons demonstrated a strong correlation, i.e., 0.779 and 0.951, respectively. The high correlation of wind speed in the model from the first sampling campaign explains the sharp decrease in O3 concentrations at the SAI sampling site from the sixth week of sampling.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.MICROC.2011.06.010
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“A Monte Carlo program for quantitative electron-induced x-ray analysis of individual particles”. Ro C-U, Osán J, Szalóki I, de Hoog J, Worobiec A, Van Grieken R, Analytical chemistry 75, 851 (2003). http://doi.org/10.1021/AC025973R
Keywords: A1 Journal article; Laboratory Experimental Medicine and Pediatrics (LEMP); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1021/AC025973R
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“Multi-modal approach for the characterization of resin carriers in Daylight Fluorescent Pigments”. Álvarez-Martín A, De Winter S, Nuyts G, Hermans J, Janssens K, van der Snickt G, Microchemical Journal 159, 105340 (2020). http://doi.org/10.1016/J.MICROC.2020.105340
Abstract: Almost seventy years after artists such as Frank Stella (1936), Andy Warhol (1928-1987), James Rosenquist (1933-2017), Herb Aach (1923-1985) and Richard Bowman (1918-2001) started to incorporate Daylight Fluorescent Pigments (DFPs) in their artworks, the extent of the conservation problems that are associated with these pigments has increased progressively. Since their first appearance on the market, their composition has constantly been improved in terms of permanency. However, conservation practices on the artworks that are used in, are complicated by the fact that the composition of DFPs is proprietary and the information provided by the manufactures is limited. To be able to propose adequate conservation strategies for artworks containing DFPs, a thorough understanding of the DFPs composition must be acquired. In contrast with previous research that concentrated on identification of the coloring dye, this paper focuses on the characterization of the resin, used as the carrier for the dye. The proposed approach, involving ATR-FTIR, SPME-GC-MS and XRF analysis, provided additional insights on the organic and inorganic components of the resin. Using this approach, we investigated historical DFPs and new formulations, as well as different series from the main manufacturing companies (DayGlo, Swada, Radiant Color and Kremer) in order to obtain a full characterization of DFPs used by the artists along the years. First, the initial PCA-assisted ATR-FTIR spectroscopy allowed for an efficient classification of the main monomers in the resin polymer. Next, a further distinction was made by mass spectrometry and XRF which were optimized to allow a more specific classification of the resin and for detection of additives. In this paper we show the potential of SPME-GC-MS, never applied for the characterization of artistic materials, at present undervalued for heritage science purposes. We anticipate that this information will be highly relevant in the future stability studies and for defining (preventive) conservation strategies of fluorescent artworks.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
Impact Factor: 4.8
DOI: 10.1016/J.MICROC.2020.105340
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“Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling”. Trashin S, Morales-Yánez F, Thiruvottriyur Shanmugam S, Paredis L, Carrión EN, Sariego I, Muyldermans S, Polman K, Gorun SM, De Wael K, Analytical Chemistry 93, 13606 (2021). http://doi.org/10.1021/ACS.ANALCHEM.1C02876
Abstract: Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 6.32
DOI: 10.1021/ACS.ANALCHEM.1C02876
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“Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh”. Beltran V, Marchetti A, Nuyts G, Leeuwestein M, Sandt C, Borondics F, De Wael K, Angewandte Chemie-International Edition 60, 22753 (2021). http://doi.org/10.1002/ANIE.202106058
Abstract: Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated.
Keywords: A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 11.994
DOI: 10.1002/ANIE.202106058
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“New method for selective Cr recovery from stainless steel slag by NaOCl assisted alkaline leaching and consecutive BaCrO4 precipitation”. Kim E, Spooren J, Broos K, Nielsen P, Horckmans L, Vrancken KC, Quaghebeur M, Chemical engineering journal 295, 542 (2016). http://doi.org/10.1016/J.CEJ.2016.03.073
Abstract: A new hydrometallurgical method was investigated for selective leaching of chromium from stainless steel slag (SS slag) consisting of temperature controlled extraction with NaOH in the presence of NaOCl, followed by water leaching. After parameter optimization of the NaOCl-NaOH extraction step, a selective Cr leaching of 68% was reached, while dissolution of matrix materials was low (Al 0.3%, Ca 2.0%, Si 0.4%). The optimum conditions for the investigated system are: 105 degrees C, 6 h, SS slag particle size <63 mu m, mass ratio of NaOH to SS slag 0.13, and 3.3 mmol NaOCl to 1 g SS slag. The described oxidative alkaline leaching process by hypochlorite enables selective recovery of Cr at a significantly lower temperature and required amount of alkaline agent than molten salt or alkaline roasting processes. BaCrO4 was precipitated to purify and concentrate Cr from the leachate in which also minor amounts of Mn and V were present. This method allowed for a 99.9% Cr recovery rate. The obtained leaching residue shows no alterations of the SS slag's mineralogy with respect to untreated material. Therefore, a known carbonation treatment of the slag can be applied to prepare novel construction materials with a lowered Cr content. (C) 2016 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CEJ.2016.03.073
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“Nomenclature for radioanalytical chemistry (IUPAC Recommendations 1994)”. Van Grieken R, de Bruin M, Pure and applied chemistry 66, 2513 (1994). http://doi.org/10.1351/PAC199466122513
Abstract: Nearly 200 terms commonly used in radioanalytical chemistry are unambiguously defined. The list is partially based on an earlier IUPAC-glossary (Pure Appl. Chem. 54 (1982) 1533-1554), but some modifications have been made, terms related to nuclear physics and technology have not been reconsidered and numerous new entries from the realm of radiometric analysis, radioimmunoassay and related techniques have been included.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1351/PAC199466122513
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“Nucleation rates from small scale atomistic simulations and transition state theory”. Bal KM, Journal Of Chemical Physics 155, 144111 (2021). http://doi.org/10.1063/5.0063398
Abstract: The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.965
DOI: 10.1063/5.0063398
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“Optimizing sulfur-driven mixotrophic denitrification process : system performance and nitrous oxide emission”. Liu Y, Ngo HH, Guo W, Zhou J, Peng L, Wang D, Chen X, Sun J, Ni B-J, Chemical engineering science 172, 414 (2017). http://doi.org/10.1016/J.CES.2017.07.005
Abstract: Nitrate contamination of groundwater has been recognized as a significant environmental problem world widely. Sulfur-driven mixotrophic denitrification has been demonstrated as a promising groundwater treatment process, which though plays an important role in nitrous oxide (N2O) emissions, significantly contributing to the overall carbon footprint of the system. However, the current process optimizations only focus on nitrate removal and excess sulfate control, with the N2O emission being ignored. In this work, an integrated mathematical model was proposed to evaluate the N2O emission as well as the excess sulfate production and carbon source utilization in sulfur-driven mixotrophic denitrification process. In this model, autotrophic and heterotrophic denitrifiers use their corresponding electron donors (sulfur and organic matter, respectively) to reduce nitrate to nitrogen gas, with each modeled as three-step denitrification (NO3 to N-2 via NO2 and N2O) driven by sulfur or organic matter to describe all potential N2O accumulation steps. The developed model, employing model parameters previously reported in literature, was successfully validated using N2O and sulfate data from two mixotrophic denitrification systems with different initial conditions. Modeling results revealed substantial N2O accumulation due to the relatively low autotrophic N2O reduction activity as compared to heterotrophic N2O reduction activity, explaining the observation that higher carbon source addition resulted in lower N2O accumulation in sulfur-driven mixotrophic denitrifying system. Based on the validated model, optimizations of the overall system performance were carried out. Application of the model to simulate long-term operations of sulfur-driven mixotrophic denitrification process indicates that longer sludge retention time reduces N2O emission due to better retention of active biomass. High-level total nitrogen removal with significant N2O emission mitigation, appropriate excess sulfate control and maximized COD utilization can be achieved simultaneously through controlling the influent nitrate and COD concentrations. (C) 2017 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CES.2017.07.005
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“Organic surface coating on Coccolithophores –, Emiliania huxleyi: its determination and implication in the marine carbon cycle”. Godoi RHM, Aerts K, Harlay J, Kaegi R, Ro C-U, Chou L, Van Grieken R, Microchemical journal 91, 266 (2009). http://doi.org/10.1016/J.MICROC.2008.12.009
Abstract: Most of the marine precipitation of CaCO3 is due to the biological activities of planktonic and benthic organisms in waters largely oversaturated with respect to calcium carbonates. This saturation state is expected to decrease as CO2 increases in seawater. A conventional view in oceanography suggests that calcium carbonates organisms are preserved in oversaturated waters and dissolve only below the lysocline. However, it has be postulated that a fraction of the CaCO3 precipitated biogenically could dissolve in oversaturated waters due to the formation of microenvironments in which respired CO2 decreases the saturation state of seawater (Ù) in the vicinity of CaCO3 crystals. In the present study, cells of the coccolithophore Emiliania huxleyi obtained from laboratory cultures and field samples collected in the Gulf of Biscay, were examined using variable-energy electron-probe microanalysis, to determine the presence and thickness of their organic coating. In addition, a new approach for transferring micrometer-sized particles from a filter onto transmission electron microscope grids using manipulators was used to investigate individual coccolithophores. The dry thickness of an organic coating over the coccolithophore surface was found to range between 280 and 350 nm. The resemblance of this coating to the carbohydrates produced and released by the cell is discussed as well as their potential for constituting a microenvironment that hosts bacteria. The properties of this organic coating and its role in the preservation/dissolution and export of biogenic carbonates in the water column are one of the major issues of carbonate geochemistry.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.MICROC.2008.12.009
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“Overcoming floc formation limitations in high-rate activated sludge systems”. Van Winckel T, Liu X, Vlaeminck SE, Takács I, Al-Omari A, Sturm B, Kjellerup BV, Murthy SN, De Clippeleir H, Chemosphere 215, 342 (2019). http://doi.org/10.1016/J.CHEMOSPHERE.2018.09.169
Abstract: High-rate activated sludge (HRAS) is an essential cornerstone of the pursuit towards energy positive sewage treatment through maximizing capture of organics. The capture efficiency heavily relies on the degree of solid separation achieved in the clarifiers. Limitations in the floc formation process commonly emerge in HRAS systems, with detrimental consequences for the capture of organics. This study pinpointed and overcame floc formation limitations present in full-scale HRAS reactors. Orthokinetic flocculation tests were performed with varying shear, sludge concentration, and coagulant or flocculant addition. These were analyzed with traditional and novel settling parameters and extracellular polymeric substances (EPS) measurements. HRAS was limited by insufficient collision efficiency and occurred because the solids retention time (SRT) was short and colloid loading was high. The limitation was predominantly caused by impaired flocculation rather than coagulation. In addition, the collision efficiency limitation was driven by EPS composition (low protein over polysaccharide ratio) instead of total EPS amount. Collision efficiency limitation was successfully overcome by bio-augmenting sludge from a biological nutrient removal reactor operating at long SRT which did not show any floc formation limitations. However, this action brought up a floc strength limitation. The latter was not correlated with EPS composition, but rather EPS amount and hindered settling parameters, which determined floc morphology. With this, an analysis toolkit was proposed that will enable design engineers and operators to tackle activated solid separation challenges found in HRAS systems and maximize the recovery potential of the process. (C) 2018 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.CHEMOSPHERE.2018.09.169
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“Parameter evaluation for the analysis of oxide-based samples with radio ferquency glow discharge mass spectrometry”. de Gendt S, Van Grieken RE, Ohorodnik SK, Harrison WW, Analytical chemistry 67, 1026 (1995). http://doi.org/10.1021/AC00102A002
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1021/AC00102A002
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“Particulate matter analysis at elementary schools in Curitiba, Brazil”. Avigo D, Godoi AFL, Janissek PR, Makarovska Y, Krata A, Potgieter-Vermaak S, Alfoldy B, Van Grieken R, Godoi RHM, Analytical and bioanalytical chemistry 391, 1459 (2008). http://doi.org/10.1007/S00216-008-2031-Y
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/S00216-008-2031-Y
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“Performance of total reflection and grazing emission X-ray fluorescence spectrometry for the determination of trace metals in drinking water in relation to other analytical techniques”. Hołynska B, Olko M, Ostachowicz B, Ostachowicz J, Wegrzynek D, Claes M, Van Grieken R, de Bokx P, Kump P, Necemer M, Fresenius' journal of analytical chemistry 362, 294 (1998). http://doi.org/10.1007/S002160051077
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/S002160051077
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“Photoactive layers for photovoltaics based on near-infrared absorbing aryl-substituted naphthalocyanine complexes : preparation and investigation of properties”. Dubinina T, Maklakov S, Petrusevich E, Borisova NE, Trashin SA, De Wael K, Tomilova LG, New Journal Of Chemistry 45, 14815 (2021). http://doi.org/10.1039/D1NJ02793J
Abstract: Photoactive layers based on aryl- and aryloxy-substituted naphthalocyanines and conductive polymer poly[2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV) were prepared using the spin-coating technique and their conductivity was tested in dark and under illumination. For this purpose novel octa-2-naphthoxy-substituted naphthalocyanines were synthesized starting from 6,7-di(2-naphthoxy)naphthalene-2,3-dicarbonitrile. For those novel naphthalocyanine complexes, spectral and electrochemical data were measured and compared with corresponding ones for other aryl-substituted analogues. In comparison to the previously studied naphthalocyanines with alkyl- and phenyl- groups, the formal oxidation and reduction potentials were rather similar. All target complexes demonstrate intense near-infrared absorption at 760-790 nm, which is about 30 nm bathochromically shifted in thin films. The photo-resistive effect was found increasing from composites comprised of naphthoxy- to phenyl-substituted naphthalocyanines. This peculiarity was explained by using optical and atomic force microscopy in terms of different sizes of aggregates formed. The photo-response time for novel composited was approximately 3 s, which is about 20 times faster than measured previously for the films deposited via the drop-casting technique.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.269
DOI: 10.1039/D1NJ02793J
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“Possibilities of energy-resolved X-ray radiography for the investigation of paintings”. Cabal Rodríguez AE, Leyva Pernia D, Schalm O, van Espen PJM, Analytical and bioanalytical chemistry 402, 1471 (2012). http://doi.org/10.1007/S00216-011-5230-X
Abstract: X-ray radiographic images of paintings often show little or no contrast. In order to increase the contrast in radiographic images we measured the X-ray spectrum of a low power X-ray tube, after passing through the painting, with a high energy-resolution SDD detector. To obtain images, the detector is collimated with a 400 mu m diameter pinhole and the painting was moved through the beam in the x and y-direction using a dwell time of a few seconds per pixel. The data obtained consists of a data cube of, typically, 200 x 200 pixels and a 512-channel X-ray spectrum for each pixel, spanning the energy range from 0 to 40 keV. Having the absorbance spectrum available for each pixel, we are able, a posteriori, to produce images by edge subtraction for any given element. In this way high contrast, element-specific, images can be obtained. Because of the high energy-resolution a much simpler edge subtraction algorithm can be applied. We also used principal-component imaging to obtain, in a more automated way, images with high contrast. Some of these images can easily be attributed to specific elements. It turns out that preprocessing of the spectral data is crucial for the success of the multivariate image processing.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/S00216-011-5230-X
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“Preconcentration and XRF-determination of heavy metals in hair from Sudanese populations”. Eltayeb MAH, Van Grieken RE, Journal of radioanalytical and nuclear chemistry 131, 331 (1989). http://doi.org/10.1007/BF02060598
Abstract: Energy-dispersive X-ray fluorescence analysis was applied for the analysis of hair. The hair samples were digested in a mixture of nitric and perchloric acid and the heavy metals were precipitated with ammonium pyrrolidine dithiocarbamate. The accuracy, precision and recovery of the method for the elements Fe, Ni, Cu, Zn and Pb were evaluated through the analysis of a standard hair sample. The procedure was applied to the analysis of hair from an occupationally exposed group of Sudanese workers and a control group. The hair of the exposed group showed a range of 80550 ppm Fe, 612 ppm Cu, 57190 ppm Zn and 703700 ppm Pb, while that of the control group had a range of 60310 ppm Fe, 722 ppm Cu, 89170 ppm Zn and 317 ppm Pb.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/BF02060598
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“Present and future applications of beam techniques in environmental microanalysis”. Jambers W, Van Grieken R, Trends in analytical chemistry 15, 114 (1996). http://doi.org/10.1016/0165-9936(95)00098-4
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/0165-9936(95)00098-4
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“Process intensification in a gas–solid vortex unit : computational fluid dynamics model based analysis and design”. Vandewalle LA, Gonzalez-Quiroga A, Perreault P, Van Geem KM, Marin GB, Industrial and engineering chemistry research 58, 12751 (2019). http://doi.org/10.1021/ACS.IECR.9B01566
Abstract: The process intensification abilities of gas–solid vortex units (GSVU) are very promising for gas–solid processes. By working in a centrifugal force field, much higher gas–solid slip velocities can be obtained compared to gravitational fluidized beds, resulting in a significant increase in heat and mass transfer rates. In this work, local azimuthal and radial particle velocities for an experimental GSVU are simulated using the Euler–Euler framework in OpenFOAM and compared with particle image velocimetry measurements. With the validated model, the effect of the particle diameter, number of inlet slots and reactor length on the bed hydrodynamics is assessed. Starting from 1g-Geldart-B type particles, increasing the particle diameter or density, increasing the number of inlet slots or increasing the gas injection velocity leads to an increased bed stability and uniformity. However, a trade-off has to be made since increased bed stability and uniformity lead to higher shear stresses and attrition.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1021/ACS.IECR.9B01566
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“Quantification of the impact of macrophytes on oxygen dynamics and nitrogen retention in a vegetated lowland river”. Desmet NJS, van Belleghem S, Seuntjens P, Bouma TJ, Buis K, Meire P, Physics and chemistry of the earth, parts A/B/C 36, 479 (2011). http://doi.org/10.1016/J.PCE.2008.06.002
Abstract: When macrophytes are growing in the river, the vegetation induces substantial changes to the water quality. Some effects are the result of direct interactions, such as photosynthetic activity or nutrient uptake, whereas others may be attributed to indirect effects of the water plants on hydrodynamics and river processes. This research focused on the direct effect of macrophytes on oxygen dynamics and nutrient cycling. Discharge, macrophyte biomass density, basic water quality, dissolved oxygen and nutrient concentrations were in situ monitored throughout the year in a lowland river (Nete catchment, Belgium). In addition, various processes were investigated in more detail in multiple ex situ experiments. The field and aquaria measurement results clearly demonstrated that aquatic plants can exert considerable impact on dissolved oxygen dynamics in a lowland river. When the river was dominated by macrophytes, dissolved oxygen concentrations varied from 5 to 10 mg l−1. Considering nutrient retention, it was shown that the investigated in-stream macrophytes could take up dissolved inorganic nitrogen (DIN) from the water column at rates of View the MathML source. And DIN fluxes towards the vegetation were found to vary from 0.03 to 0.19 g N ha−1 h−1 in spring and summer. Compared to the measured changes in DIN load over the river stretch, it means that about 313% of the DIN retention could be attributed to direct nitrogen uptake from the water by macrophytes. Yet, the role of macrophytes in rivers should not be underrated as aquatic vegetation also exerts considerable indirect effects that may have a greater impact than the direct fixation of nutrients into the plant biomass.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.PCE.2008.06.002
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“Quantitative characterization of individual particle surfaces by fractal analysis of scanning electron microscope images”. van Put A, Vertes A, Wegrzynek D, Treiger B, Van Grieken R, Fresenius' journal of analytical chemistry 350, 440 (1994). http://doi.org/10.1007/BF00321787
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/BF00321787
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“Quantitative determination of low-Z elements in single atmospheric particles on boron substrates by automated scanning electron microscopy: energy-dispersive X-ray spectrometry”. Choël M, Deboudt K, Osán J, Flament P, Van Grieken R, Analytical chemistry 77, 5686 (2005). http://doi.org/10.1021/AC050739X
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1021/AC050739X
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“Redistribution of uranium and thorium by soil/plant interaction in a recultivated mining area”. Mihucz VG, Varga Z, Tatár E, Virág I, Van Grieken R, Koleszár Z, Záray G, Microchemical journal 90, 44 (2008). http://doi.org/10.1016/J.MICROC.2008.03.004
Abstract: During the recultivation of the uranium mining area of Kõvágószõlõs (Hungary), the tailings were covered with clay and loess soil layers having a thickness of 30 cm and 100 cm, respectively. In the loess covering layer, acacia (Robinia pseudoacacia), poplars (Populus × albus, Populus × canescens), oak (Quercus pubescens), silver tree (Eleagnus angustifolia) were planted between 1996 and 2004. In order to establish the extent of the uranium and thorium transport from the sludge to the leaves by uptake and translocation processes through roots with a length higher than 1.3 m results in a remarkable redistribution of these pollutants, a gray poplar tree, growing spontaneously in the last uncovered tailing, being selected as reference tree. The U and Th concentrations in the leaves of the above-mentioned trees, in the covering layers as well as in the original sludge were determined by inductively coupled plasma sector field mass spectrometry (ICP-SF-MS). Generally, the Th concentration of the soils was about 4 times higher than that of uranium, while uranium concentration was about 10130 times higher than that of thorium in the leaf samples and its concentration ranged from 28 to 1045 ng g− 1, the last value belonging to the poplar tree growing on the last uncovered tailing. In order to assume the mobility and bioavailability of uranium if the dry leaves fall down, the uranium species in the leaves of the poplar tree growing in the uncovered reservoir were determined applying ultrasound-assisted extraction with distilled water and ammonium acetate as well as high performance liquid chromatographic (HPLC)-ICP-SF-MS technique. About 20% of total uranium could be extracted in form of uranyl cations and a presumably negatively charged uranium compound. Estimations revealed that the annual increment of U in the soil surface layer due to the dead fallen leaves in case of the investigated gray poplar (Populus × canescens) is about 1.2%.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.MICROC.2008.03.004
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“Redox layer deposition of thin films of MnO2 on nanostructured substrates from aqueous solutions”. Zankowski SP, Van Hoecke L, Mattelaer F, de Raedt M, Richard O, Detavernier C, Vereecken PM, Chemistry of materials 31, 4805 (2019). http://doi.org/10.1021/ACS.CHEMMATER.9B01219
Abstract: In this work, we report a new method for depositing thin films of MnO2 on planar and complex nanostructured surfaces, with high precision and conformality. The method is based on repeating cycles of adsorption of an unsaturated alcohol on a surface, followed by its oxidation with aqueous KMnO4 and formation of thin, solid MnO2. The amount of manganese oxide formed in each cycle is limited by the quantity of the adsorbed alcohol; thus, the growth exhibits the self-limiting characteristics of atomic layer deposition (ALD). Contrary to the typical ALD, however, the new redox layer deposition is performed in air, at room temperature, using common chemicals and simple laboratory glassware, which greatly reduces its cost and complexity. We also demonstrate application of the method for the fabrication of a nanostructured MnO2/Ni electrode, which was not possible with thermal ALD because of the rapid decomposition of the gaseous precursor on the high surface-area substrate. Thanks to its simplicity, the conformal deposition of MnO2 can be easily upscaled and thus exploited for its numerous (electro)chemical applications.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1021/ACS.CHEMMATER.9B01219
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“Removal of natural organic matter from water by using ion-exchange resins”. Kabsch-Korbutowicz M, Krupinska B, Przemysl chemiczny
T2 –, Scientific and Technical Conference on Water and Wastewater Basis for, Environmental Protection (School of Quality Water 2008), MAY 28-30, 2008, Kolobrzeg, POLAND 87, 473 (2008)
Abstract: Four aq. solns. contg. natural peat components and the water from Odra river were treated with 3 anion-exchange resins (2.5 to 15 cm(3) of resin per 1 dm(3) of the sample) for 5-60 min to remove the org. matter. The process efficiency was detd. by UV absorbance (254 nm) and colour intensity measurements. The treatment resulted in discoloration of the solns. A resin with weak alky, was the most efficient. The degree of removal increased with increasing the resin dose and contact time. The presence of inorg. anions in the soins. contributed to a decrease of process effectivity.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Revealing the distribution of metal carboxylates in oil paint from the micro- to nanoscale”. Ma X, Beltran V, Ramer G, Pavlidis G, Parkinson DY, Thoury M, Meldrum T, Centrone A, Berrie BH, Angewandte Chemie: international edition in English 58, 11652 (2019). http://doi.org/10.1002/ANIE.201903553
Abstract: Oil paints comprise pigments, drying oils, and additives that together confer desirable properties, but can react to form metal carboxylates (soaps) that may damage artworks over time. To obtain information on soap formation and aggregation, we introduce a new tapping-mode measurement paradigm for the photothermal induced resonance (PTIR) technique that enables nanoscale IR spectroscopy and imaging on highly heterogenous and rough paint thin sections. PTIR is used in combination with mu-computed tomography and IR microscopy to determine the distribution of metal carboxylates in a 23-year old oil paint of known formulation. Results show that heterogeneous agglomerates of Al-stearate and a Zn-carboxylate complex with Zn-stearate nano-aggregates in proximity are distributed randomly in the paint. The gradients of zinc carboxylates are unrelated to the Al-stearate distribution. These measurements open a new chemically sensitive nanoscale observation window on the distribution of metal soaps that can bring insights for understanding soap formation in oil paint.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1002/ANIE.201903553
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“Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work”. Bal KM, Journal Of Chemical Theory And Computation 17, 6766 (2021). http://doi.org/10.1021/ACS.JCTC.1C00574
Abstract: We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.245
DOI: 10.1021/ACS.JCTC.1C00574
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