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Author Szalóki, I.; Osán, J.; Van Grieken, R.E.
Title X-ray spectrometry Type A1 Journal article
Year 2006 Publication Analytical chemistry Abbreviated Journal
Volume 78 Issue (down) 12 Pages 4069-4096
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000238252600016 Publication Date 2006-06-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:58857 Serial 8771
Permanent link to this record
 

 
Author Szalóki, I.; Osán, J.; Van Grieken, R.E.
Title X-ray spectrometry Type A1 Journal article
Year 2004 Publication Analytical chemistry Abbreviated Journal
Volume 76 Issue (down) 12 Pages 3445-3470
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000222011100014 Publication Date 2004-06-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:46259 Serial 8772
Permanent link to this record
 

 
Author Szalóki, I.; Török, S.B.; Injuk, J.; Van Grieken, R.E.
Title X-ray spectrometry Type A1 Journal article
Year 2002 Publication Analytical chemistry Abbreviated Journal
Volume 74 Issue (down) 12 Pages 2895-2918
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000176253700020 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:39517 Serial 8773
Permanent link to this record
 

 
Author Szalóki, I.; Török, S.B.; Ro, C.-U.; Injuk, J.; Van Grieken, R.E.
Title X-ray spectrometry Type A1 Journal article
Year 2000 Publication Analytical chemistry Abbreviated Journal
Volume 72 Issue (down) 12 Pages 211-233
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000087661500018 Publication Date 2002-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:27850 Serial 8774
Permanent link to this record
 

 
Author Markowicz, A.A.; Van Grieken, R.E.
Title X-ray spectrometry Type A1 Journal article
Year 1990 Publication Analytical chemistry Abbreviated Journal
Volume 62 Issue (down) 12 Pages 101r-113r
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2006-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116527 Serial 8779
Permanent link to this record
 

 
Author Markowicz, A.A.; Van Grieken, R.E.
Title X-ray spectrometry Type A1 Journal article
Year 1988 Publication Analytical chemistry Abbreviated Journal
Volume 60 Issue (down) 12 Pages 28r-42r
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2005-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116525 Serial 8780
Permanent link to this record
 

 
Author Zamani, M.; Yapicioglu, H.; Kara, A.; Sevik, C.
Title Statistical analysis of porcelain tiles' technical properties : full factorial design investigation on oxide ratios and temperature Type A1 Journal article
Year 2023 Publication Physica scripta Abbreviated Journal
Volume 98 Issue (down) 12 Pages 125953-18
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract This study focuses on optimizing the composition and firing temperature of porcelain tiles using statistical analysis techniques. A full factorial design, including model adequacy checking, analysis of variance, Pareto charts, interaction plots, regression model, and response optimizer is employed. The key factors were the Seger ratios of SiO2/Al2O3, Na2O/K2O, MgO/CaO, and firing temperature. The response variables investigated were bulk density, water absorption, linear shrinkage, coefficient of thermal expansion (at 500 degrees C), and strength. The statistical analysis revealed highly significant results, which were further validated, confirming their reliability for practical use in the production of porcelain tiles. The study demonstrated the effectiveness of utilizing Seger formulas and properties of typical raw materials to accurately predict the final properties of ceramic tiles. By employing SiO2/Al2O3 = 5.2, Na2O/K2O = 1.50, MgO/CaO = 3.0, and firing temperature of 1180 degrees C, optimized properties, such as maximum strength, maximum bulk density, and minimum water absorption, was achieved with a composite desirability of 0.9821.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001105879800001 Publication Date 2023-11-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-8949; 1402-4896 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.9 Times cited Open Access
Notes Approved Most recent IF: 2.9; 2023 IF: 1.28
Call Number UA @ admin @ c:irua:202033 Serial 9097
Permanent link to this record
 

 
Author Vanderstappen, M.G.; Van Grieken, R.E.
Title Co-crystallization with 1-(2-pyridylazo)-2-naphthol, and X-ray fluorescence, for trace metal analysis of water Type A1 Journal article
Year 1978 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal
Volume 25 Issue (down) 11/12 Pages 653-658
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Adding 20mg of 1-(2-pyridylazo)-2-naphthol (PAN) to a water sample at 70°, and filtering off the precipitate after cooling, gives efficient preconcentration prior to X-ray fluorescence analysis of water. Up to the capacity of about 100 μeq of PAN used, the trace metal recoveries are around 90% or higher for Cr3+, Mn2+, Ni2+, Cu2+, Zn2+, Hg2+ and Eu3+, and above 70% for many other ions. The recovery yields usually do not vary critically with pH in the neutral pH-range, and are practically independent of the sample salinity, sample volume and trace-metal concentration. Enrichment factors as high as 2 × 105 can be achieved. Counting statistics would then allow detection limits of 0.03 ppM. The blank levels in commercial PAN, however, lead to typical detection limits of about 1 ppm. The coefficient of variation is typically in the 510% range at the 10-ppM level. The accuracy and applicability of the procedure are illustrated by comparative analyses on samples of synthetic solutions, river and drinking water.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1978GG18200005 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116556 Serial 7675
Permanent link to this record
 

 
Author Potgieter-Vermaak, S.S.; Godoi, R.H.M.; Van Grieken, R.; Potgieter, J.H.; Oujja, M.; Castillejo, M.
Title Micro-structural characterization of black crust and laser cleaning of building stones by micro-Raman and SEM techniques Type A1 Journal article
Year 2005 Publication Spectrochimica acta: part A: molecular and biomolecular spectroscopy Abbreviated Journal
Volume 61 Issue (down) 11/12 Pages 2460-2467
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000231340200005 Publication Date 2004-11-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1386-1425 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:53444 Serial 8234
Permanent link to this record
 

 
Author Rocha Segundo, I.; Landi Jr., S.; Margaritis, A.; Pipintakos, G.; Freitas, E.; Vuye, C.; Blom, J.; Tytgat, T.; Denys, S.; Carneiro, J.
Title Physicochemical and rheological properties of a transparent asphalt binder modified with nano-TiO₂ Type A1 Journal article
Year 2020 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume 10 Issue (down) 11 Pages 2152
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings (EMIB)
Abstract Transparent binder is used to substitute conventional black asphalt binder and to provide light-colored pavements, whereas nano-TiO2 has the potential to promote photocatalytic and self-cleaning properties. Together, these materials provide multifunction effects and benefits when the pavement is submitted to high solar irradiation. This paper analyzes the physicochemical and rheological properties of a transparent binder modified with 0.5%, 3.0%, 6.0%, and 10.0% nano-TiO2 and compares it to the transparent base binder and conventional and polymer modified binders (PMB) without nano-TiO2. Their penetration, softening point, dynamic viscosity, master curve, black diagram, Linear Amplitude Sweep (LAS), Multiple Stress Creep Recovery (MSCR), and Fourier Transform Infrared Spectroscopy (FTIR) were obtained. The transparent binders (base and modified) seem to be workable considering their viscosity, and exhibited values between the conventional binder and PMB with respect to rutting resistance, penetration, and softening point. They showed similar behavior to the PMB, demonstrating signs of polymer modification. The addition of TiO2 seemed to reduce fatigue life, except for the 0.5% content. Nevertheless, its addition in high contents increased the rutting resistance. The TiO2 modification seems to have little effect on the chemical functional indices. The best percentage of TiO2 was 0.5%, with respect to fatigue, and 10.0% with respect to permanent deformation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000593731700001 Publication Date 2020-10-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.3 Times cited Open Access
Notes Approved Most recent IF: 5.3; 2020 IF: 3.553
Call Number UA @ admin @ c:irua:172621 Serial 6580
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Author Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V
Title Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene Type A1 Journal article
Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 143 Issue (down) 11 Pages 4213-4223
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000634761500021 Publication Date 2021-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 13.858
Call Number UA @ admin @ c:irua:177697 Serial 6790
Permanent link to this record
 

 
Author Feng, H.L.; Kang, C.-J.; Manuel, P.; Orlandi, F.; Su, Y.; Chen, J.; Tsujimoto, Y.; Hadermann, J.; Kotliar, G.; Yamaura, K.; McCabe, E.E.; Greenblatt, M.
Title Antiferromagnetic order breaks inversion symmetry in a metallic double perovskite, Pb₂NiOsO₆ Type A1 Journal article
Year 2021 Publication Chemistry Of Materials Abbreviated Journal Chem Mater
Volume 33 Issue (down) 11 Pages 4188-4195
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A polycrystalline sample of Pb2NiOsO6 was synthesized under high-pressure (6 GPa) and high-temperature (1575 K) conditions. Pb2NiOsO6 crystallizes in a monoclinic double perovskite structure with a centrosymmetric space group P2(1)/n at room temperature. Pb2NiOsO6 is metallic down to 2 K and shows a single antiferromagnetic (AFM) transition at T-N = 58 K. Pb2NiOsO6 is a new example of a metallic and AFM oxide with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below T-N and the AFM magnetic order breaks inversion symmetry. This loss of inversion symmetry driven by AFM order is unusual in metallic systems, and the 3d-Sd double-perovskite oxides represent a new class of noncentrosymmetric AFM metallic oxides.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000661521800032 Publication Date 2021-05-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756; 1520-5002 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 9.466
Call Number UA @ admin @ c:irua:179679 Serial 6854
Permanent link to this record
 

 
Author Quintelier, M.; Perkisas, T.; Poppe, R.; Batuk, M.; Hendrickx, M.; Hadermann, J.
Title Determination of spinel content in cycled Li1.2Ni0.13Mn0.54Co0.13O2 using three-dimensional electron diffraction and precession electron diffraction Type A1 Journal article
Year 2021 Publication Symmetry-Basel Abbreviated Journal Symmetry-Basel
Volume 13 Issue (down) 11 Pages 1989-17
Keywords A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
Abstract Among lithium battery cathode materials, Li1.2Ni0.13Mn0.54Co0.13O2 (LR-NMC) has a high theoretical capacity, but suffers from voltage and capacity fade during cycling. This is partially ascribed to transition metal cation migration, which involves the local transformation of the honeycomb layered structure to spinel-like nano-domains. Determination of the honeycomb layered/spinel phase ratio from powder X-ray diffraction data is hindered by the nanoscale of the functional material and the domains, diverse types of twinning, stacking faults, and the possible presence of the rock salt phase. Determining the phase ratio from transmission electron microscopy imaging can only be done for thin regions near the surfaces of the crystals, and the intense beam that is needed for imaging induces the same transformation to spinel as cycling does. In this article, it is demonstrated that the low electron dose sufficient for electron diffraction allows the collection of data without inducing a phase transformation. Using calculated electron diffraction patterns, we demonstrate that it is possible to determine the volume ratio of the different phases in the particles using a pair-wise comparison of the intensities of the reflections. Using this method, the volume ratio of spinel structure to honeycomb layered structure is determined for a submicron sized crystal from experimental three-dimensional electron diffraction (3D ED) and precession electron diffraction (PED) data. Both twinning and the possible presence of the rock salt phase are taken into account. After 150 charge-discharge cycles, 4% of the volume in LR-NMC particles was transformed irreversibly from the honeycomb layered structure to the spinel structure. The proposed method would be applicable to other multi-phase materials as well.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000815310500001 Publication Date 2021-10-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-8994 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.457 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 1.457
Call Number UA @ admin @ c:irua:189468 Serial 7080
Permanent link to this record
 

 
Author Shi, P.; Ratkowsky, D.A.; Li, Y.; Zhang, L.; Lin, S.; Gielis, J.
Title A general leaf area geometric formula exists for plants evidence from the simplified Gielis equation Type A1 Journal article
Year 2018 Publication Forests (19994907) Abbreviated Journal
Volume 9 Issue (down) 11 Pages 714
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Plant leaves exhibit diverse shapes that enable them to utilize a light resource maximally. If there were a general parametric model that could be used to calculate leaf area for different leaf shapes, it would help to elucidate the adaptive evolutional link among plants with the same or similar leaf shapes. We propose a simplified version of the original Gielis equation (SGE), which was developed to describe a variety of object shapes ranging from a droplet to an arbitrary polygon. We used this equation to fit the leaf profiles of 53 species (among which, 48 bamboo plants, 5 woody plants, and 10 geographical populations of a woody plant), totaling 3310 leaves. A third parameter (namely, the floating ratio c in leaf length) was introduced to account for the case when the theoretical leaf length deviates from the observed leaf length. For most datasets, the estimates of c were greater than zero but less than 10%, indicating that the leaf length predicted by the SGE was usually smaller than the actual length. However, the predicted leaf areas approximated their actual values after considering the floating ratios in leaf length. For most datasets, the mean percent errors of leaf areas were lower than 6%, except for a pooled dataset with 42 bamboo species. For the elliptical, lanceolate, linear, obovate, and ovate shapes, although the SGE did not fit the leaf edge perfectly, after adjusting the parameter c, there were small deviations of the predicted leaf areas from the actual values. This illustrates that leaves with different shapes might have similar functional features for photosynthesis, since the leaf areas can be described by the same equation. The anisotropy expressed as a difference in leaf shape for some plants might be an adaptive response to enable them to adapt to different habitats.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000451310300054 Publication Date 2018-11-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1999-4907 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:156324 Serial 7389
Permanent link to this record
 

 
Author Adams, F.C.; Van Grieken, R.E.
Title Absorption correction for X-ray-fluorescence analysis of aerosol loaded filters Type A1 Journal article
Year 1975 Publication Analytical chemistry Abbreviated Journal
Volume 47 Issue (down) 11 Pages 1767-1773
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1975AN45700013 Publication Date 2005-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:113639 Serial 7408
Permanent link to this record
 

 
Author Worobiec, A.; Potgieter-Vermaak, S.S.; Berghmans, P.; Winkler, H.; Burger, R.; Van Grieken, R.
Title Air particulate emissions in developing countries : a case study in South Africa Type A1 Journal article
Year 2011 Publication Analytical letters Abbreviated Journal
Volume 44 Issue (down) 11 Pages 1907-1924
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
Abstract Atmospheric aerosols were collected during the winter in Bethlehem, South Africa. The particulate mass concentrations, ambient carbon mass concentrations, and chemical composition of various particulate fractions showed that the area is highly polluted. The fine particle mass concentrations peaked at 1000 µg/m3 for PM2.5. Ambient carbon mass concentrations ranged from 20 to 40 µg/m3. Single particle analysis confirmed that the fine particle fraction was dominated by organic particles. The topographical conditions, causing a low inversion, together with the high amounts of emissions from biomass burning, result in unacceptable levels of air pollution and pose a considerable health threat to the population.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000294602300006 Publication Date 2011-08-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2719 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:91079 Serial 7429
Permanent link to this record
 

 
Author Bencs, L.; Ravindra, K.; de Hoog, J.; Spolnik, Z.; Bleux, N.; Berghmans, P.; Deutsch, F.; Roekens, E.; Van Grieken, R.
Title Appraisal of measurement methods, chemical composition and sources of fine atmospheric particles over six different areas of Northern Belgium Type A1 Journal article
Year 2010 Publication Environmental pollution Abbreviated Journal
Volume 158 Issue (down) 11 Pages 3421-3430
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Daily and seasonal variation in the total elemental, organic carbon (OC) and elemental carbon (EC) content and mass of PM2.5 were studied at industrial, urban, suburban and agricultural/rural areas. Continuous (optical Dustscan, standard tapered element oscillating micro-balance (TEOM), TEOM with filter dynamics measurement system), semi-continuous (Partisol filter-sampling) and non-continuous (Dekati-impactor sampling and gravimetry) methods of PM2.5 mass monitoring were critically evaluated. The average elemental fraction accounted for 26% of the PM2.5 mass measured by gravimetry. Metals, like K, Mn, Fe, Cu, Zn and Pb were strongly inter-correlated, also frequently with non-metallic elements (P, S, Cl and/or Br) and EC/OC. A high OC/EC ratio (29) was generally observed. The total carbon content of PM2.5 ranged between 3 and 77% (averages: 1232%), peaking near industrial/heavy trafficked sites. Principal component analysis identified heavy oil burning, ferrous/non-ferrous industry and vehicular emissions as the main sources of metal pollution. This work compares various aerosol monitoring methods to characterize PM2.5 over six locations of different anthropogenic activities over Northern Belgium.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000282563200009 Publication Date 2010-08-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0269-7491; 1873-6424 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:84237 Serial 7488
Permanent link to this record
 

 
Author Bruynseels, F.; Storms, H.; Van Grieken, R.; Van der Auwera, L.
Title Characterization of North-Sea aerosols by individual particle analyses Type A1 Journal article
Year 1988 Publication Atmospheric environment : an international journal Abbreviated Journal
Volume 22 Issue (down) 11 Pages 2593-2602
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract On aerosol and rain water samples, collected in the Southern Bight of the North Sea, single particle analyses were performed using both laser microprobe mass analysis and electron-probe X-ray microanalysis in combination with an automated image analysis system. In the aerosols collected from an air mass that had travelled from the Atlantic Ocean along the coast of North France, pure seasalt constituted the most abundant particle type, while aluminosilicates (mostly spherical fly-ash particles) amounted to about 20% and mixed seasalt/aluminosilicate, carbonaceous particles, CaSO4 and spherical iron oxides contributed each 510 %. In air masses that had a longer residence time over the continent, spherical iron oxides, carbonaceous particles and ammonium sulfates together made up 70 % of the total particle load. Seasalt particles were nearly all enriched in sulfate or nitrate, but they were seen to be washed out efficiently after a rain shower. In rain water, some 40 % of the particles appeared to be spherical or irregularly shaped aluminosilicates, from fly-ash and dust dispersal, but more than 50 % consisted of SiO2. The high relative abundance of these particles in rain water may be the result of Al leaching from fly-ash, or of more efficient scavenging by rain droplets.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1988R523900028 Publication Date 2003-08-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1352-2310 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:113610 Serial 7632
Permanent link to this record
 

 
Author Leysen, L.A.; Roekens, E.J.; Storms, H.; Van Grieken, R.E.
Title Classification of suspended particles in deposition samples and run-off water samples from a limestone cathedral Type A1 Journal article
Year 1987 Publication Atmospheric environment Abbreviated Journal
Volume 21 Issue (down) 11 Pages 2425-2433
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract In a study on the mechanism of the air-pollution induced deterioration of the limestone St. Rombouts cathedral in Mechelen, Belgium, automated electron-probe X-ray micro-analysis combined with multivariate analysis was used to characterize the suspension particles in run-off water and in local wet and dry deposition samples. Altogether about 10,000 individual particles were sized, analyzed and classified, according to their chemical composition. It was found that the run-off water samples were highly enriched in CaCO3 particles, resulting from the stone-erosion by overflowing rainwater, while the Si-rich group was the most abundant one in the deposition samples. Several other particle types were found. Ion chromatography analysis of the run-off water showed 2001700mg l−1 of sulphate and 20110mg l−1 of nitrate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2003-08-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0004-6981 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116454 Serial 7670
Permanent link to this record
 

 
Author Potgieter-Vermaak, S.; Horemans, B.; Anaf, W.; Cardell, C.; Van Grieken, R.
Title Degradation potential of airborne particulate matter at the Alhambra monument : a Raman spectroscopic and electron probe X-ray microanalysis study Type A1 Journal article
Year 2012 Publication Journal of Raman spectroscopy Abbreviated Journal
Volume 43 Issue (down) 11 Pages 1570-1577
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract It is well known that airborne particulate matter (APM) has an impact on our cultural heritage. A limited number of articles have been published on the sequential application of elemental and molecular techniques to estimate the degradation potential of APM in environments of cultural heritage importance, and most of these were concerned with indoor environments. The Alhambra monument (Granada, Spain) represents one of the grandest and finest examples of Islamic art and architecture from the Middle Ages. As part of an air quality investigation, two sets of APM were collected at the Hall of the Ambassadors and characterised to determine its potential degradation profile. These were analysed by means of micro-Raman spectroscopy (MRS) and electron probe microanalysis with X-ray detection (EPXMA). The Raman data indicated the presence of various mixed salts of acidic and/or hygroscopic nature, such as sodium and ammonium nitrates and sulfates, especially in the finer fraction. Automated EPXMA estimated this fraction to be as high as 50%. Apart from the potential chemical attack, the soiling due to carbonaceous matter deposition is a real concern. Soot was identified by MRS and EPXMA in all size fractions, reaching values of up to 55%, and was often intertwined with soluble inorganic salts. Ongoing degradation of the pigments is implicated by the presence of brightly coloured particles. MRS and molar abundance ternary diagrams elicited the chemical structure of individual APM so that the degradation potential could be established.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000311417000008 Publication Date 2012-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0377-0486 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:102570 Serial 7759
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Author Bruynseels, F.; Van Grieken, R.
Title Direct detection of sulfate and nitrate layers on sampled marine aerosols by laser microprobe mass analysis Type A1 Journal article
Year 1985 Publication Atmospheric environment Abbreviated Journal
Volume 19 Issue (down) 11 Pages 1969-1970
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The direct detection of sulfate and nitrate layers on sampled marine aerosols was carried out by laser microprobe mass analysts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2003-08-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0004-6981 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:113617 Serial 7810
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Author Blidar, A.; Trashin, S.; Carrion, E.N.; Gorun, S.M.; Cristea, C.; De Wael, K.
Title Enhanced photoelectrochemical detection of an analyte triggered by its concentration by a singlet oxygen-generating fluoro photosensitizer Type A1 Journal article
Year 2020 Publication Acs Sensors Abbreviated Journal Acs Sensors
Volume 5 Issue (down) 11 Pages 3501-3509
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The use of a photocatalyst (photosensitizer) which produces singlet oxygen instead of enzymes for oxidizing analytes creates opportunities for designing cost-efficient and sensitive photoelectrochemical sensors. We report that perfluoroisopropyl-substituted zinc phthalocyanine (F64PcZn) interacts specifically with a complex phenolic compound, the antibiotic rifampicin (RIF), but not with hydroquinone or another complex phenolic compound, the antibiotic doxycycline. The specificity is imparted by the selective preconcentration of RIF in the photocatalytic layer, as revealed by electrochemical and optical measurements, complemented by molecular modeling that confirms the important role of a hydrophobic cavity formed by the iso-perfluoropropyl groups of the photocatalyst. The preconcentration effect favorably enhances the RIF photoelectrochemical detection limit as well as sensitivity to nanomolar (ppb) concentrations, LOD = 7 nM (6 ppb) and 2.8 A.M-1.cm(-2), respectively. The selectivity to RIF, retained in the photosensitizer layer, is further enhanced by the selective removal of all unretained phenols via simple washing of the electrodes with pure buffer. The utility of the sensor for analyzing municipal wastewater was demonstrated. This first demonstration of enhanced selectivity and sensitivity due to intrinsic interactions of a molecular photocatalyst (photosensitizer) with an analyte, without use of a biorecognition element, may allow the design of related, robust, simple, and viable sensors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000595550100021 Publication Date 2020-10-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2379-3694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.9 Times cited Open Access
Notes Approved Most recent IF: 8.9; 2020 IF: NA
Call Number UA @ admin @ c:irua:176057 Serial 7913
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Author Mao, D.; Lookman, R.; van de Weghe, H.; Weltens, R.; Vanermen, G.; Brucker, N.; Diels, L.
Title Estimation of ecotoxicity of petroleum hydrocarbon mixtures in soil based on HPLC-GCXGC analysis Type A1 Journal article
Year 2009 Publication Chemosphere Abbreviated Journal
Volume 77 Issue (down) 11 Pages 1508-1513
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Detailed HPLCGCXGC/FID (high performance liquid chromatography followed by comprehensive two-dimensional gas chromatography with flame-ionization detection) analysis of oil-contaminated soils was performed to interpret results of selected acute ecotoxicity assays. For the five ecotoxicity assays tested, plant seed germination and Microtox® were selected as most sensitive for evaluating ecotoxicity of the oil in the soil phase and in the leaching water, respectively. The measured toxicity for cress when testing the soil samples did not correspond to TPH concentration in the soil. A detailed chemical composition analysis of the oil contamination using HPLCGCXGC/FID allows to better predict the ecotoxicological risk and leaching potential of petroleum hydrocarbons in soil. Cress biomass production per plant was well correlated to the total aromatic hydrocarbon concentration (R2 = 0.79, n = 6), while cress seed germination was correlated (R2 = 0.82, n = 6) with total concentration of highly water-soluble aromatic hydrocarbons (HSaromatics). The observed ecotoxicity of the leaching water for Microtox-bacteria related well to calculated (based on the HPLCGCXGC/FID results) petroleum hydrocarbon equilibrium concentrations in water.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000272598700008 Publication Date 2009-10-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0045-6535; 1879-1298 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:80310 Serial 7935
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Author Kocabas, T.; Cakir, D.; Sevik, C.
Title First-principles discovery of stable two-dimensional materials with high-level piezoelectric response Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue (down) 11 Pages 115705
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000605852800001 Publication Date 2020-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:193761 Serial 7971
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Author Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X.
Title Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges Type A1 Journal article
Year 2021 Publication Physics Of Plasmas Abbreviated Journal Phys Plasmas
Volume 28 Issue (down) 11 Pages 113504-113510
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000760326100004 Publication Date 2021-11-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1070-664x ISBN Additional Links UA library record; WoS full record
Impact Factor 2.115 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 2.115
Call Number UA @ admin @ c:irua:187245 Serial 7974
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Author Idaszek, J.; Brynk, T.; Jaroszewicz, J.; Vanmeert, F.; Bruinink, A.; Swieszkowski, W.
Title Investigation of mechanical properties of porous composite scaffolds with tailorable degradation kinetics after in vitro degradation using digital image correlation Type A1 Journal article
Year 2017 Publication Polymer composites Abbreviated Journal
Volume 38 Issue (down) 11 Pages 2402-2410
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Tissue engineering combines artificial scaffolds and living cells in order to reconstruct damaged tissues and organs. The biodegradable scaffolds should maintain their mechanical properties during first stages of the regeneration. The aim of this study was to investigate the extent the degradation affects the mechanical stability of novel biodegradable composite scaffolds in relation to their composition. The scaffolds were made using fused deposition modeling. They were composed of ternary composites containing poly(epsilon-caprolactone) (PCL), 5 wt% of tricalcium phosphate (TCP) and 5, 15, and 25 wt% of poly(lactide-co-glycolide) (PLGA). Scaffolds made of pristine PCL and binary composite PCL-TCP were tested as reference samples. The degradation experiment was carried out in simulated body fluid at 37 degrees C for 12 weeks. Mechanical tests were carried out in a mechanical tester. Strain was measured using digital image correlation and crossbar displacement. Chemical composition had a significant effect on initial mechanical properties and their changes during degradation. The initial apparent Young's modulus of ternary composite scaffolds was two times higher than that of PCL-TCP. Higher PLGA concentration yielded faster decrease of the mechanical properties. At the end of the experiment, there were no significant differences of the modulus among all tested materials although degradation of the ternary composite scaffolds was significantly advanced. (C) 2015 Society of Plastics Engineers
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000415812000008 Publication Date 2015-10-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-8397 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:147728 Serial 8127
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Author Alvarez-Martin, A.; Wilcop, M.; Anderson, R.; Wendt, D.; Barden, R.; Kavich, G.M.
Title Investigation of volatile organic compounds in museum storage areas Type A1 Journal article
Year 2021 Publication Air Quality Atmosphere And Health Abbreviated Journal Air Qual Atmos Hlth
Volume 14 Issue (down) 11 Pages 1797-1809
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)
Abstract This study investigates the complex mixture of volatile organic compounds (VOCs) released by and accumulated within a collection of historic medicinal, pharmaceutical, and cosmetic artifacts housed at the National Museum of American History (Smithsonian Institution). In recent years, staff have become concerned, both for the safety of the objects and for personnel working in the collection, about strong unremediated odors accumulating within several storage cabinets. Museum staff also wondered if non-odorous off-gassing might need remediation. Solid-phase microextraction combined with gas chromatography–mass spectrometry analysis (SPME–GC–MS) was used to identify VOCs present in the storage room housing the collection. Over 160 compounds were detected and identified overall. Among these, 49 appeared to be directly related to ingredients used in the manufacture of many collection items. The results of the study suggest that SPME–GC–MS can be a strong tool for the rapid screening of multicomponent museum collections exhibiting off-gassing problems, before the pursuit of other more tedious analytical approaches. Additionally, the study reveals valuable insight into the characteristic volatile emission of historic medicinal, pharmaceutical, and cosmetic artifacts, increasing understanding of, and decision-making for, similar collections of objects. Eventually, it is hoped that this information can be used to inform mitigation strategies for the capture and reduction of VOCs in collections storage areas.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000659058300001 Publication Date 2021-06-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1873-9318 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.184 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.184
Call Number UA @ admin @ c:irua:181923 Serial 8129
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Author Robberecht, H.J.; Van Grieken, R.E.; Van den Bosch, P.A.; Deelstra, H.; vanden Berghe, D.
Title Losses of metabolically incorporated selenium in common digestion procedures for biological material Type A1 Journal article
Year 1982 Publication Talanta : the international journal of pure and applied analytical chemistry Abbreviated Journal
Volume 29 Issue (down) 11 Pages 1025-1028
Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Two common procedures for wet destruction of biological materials for subsequent determination of selenium have been investigated. Rat organs and biological fluids were endogenously labelled with 75Se to monitor losses during the procedures. Addition of nitric and perchloric acids with gradual heating up to 210° seemed to be the best method: at this temperature the labelled selenium was still recovered quantitatively, and the destruction was fast and efficient.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos A1982PP35500009 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-9140; 1873-3573 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:116568 Serial 8186
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Author Ilgrande, C.; Defoirdt, T.; Vlaeminck, S.E.; Boon, N.; Clauwaert, P.
Title Media optimization, strain compatibility, and low-shear modeled microgravity exposure of synthetic microbial communities for urine nitrification in regenerative life-support systems Type A1 Journal article
Year 2019 Publication Astrobiology Abbreviated Journal
Volume 19 Issue (down) 11 Pages 1353-1362
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Urine is a major waste product of human metabolism and contains essential macro- and micronutrients to produce edible microorganisms and crops. Its biological conversion into a stable form can be obtained through urea hydrolysis, subsequent nitrification, and organics removal, to recover a nitrate-enriched stream, free of oxygen demand. In this study, the utilization of a microbial community for urine nitrification was optimized with the focus for space application. To assess the role of selected parameters that can impact ureolysis in urine, the activity of six ureolytic heterotrophs (Acidovorax delafieldii, Comamonas testosteroni, Cupriavidus necator, Delftia acidovorans, Pseudomonas fluorescens, and Vibrio campbellii) was tested at different salinities, urea, and amino acid concentrations. The interaction of the ureolytic heterotrophs with a nitrifying consortium (Nitrosomonas europaea ATCC 19718 and Nitrobacter winogradskyi ATCC 25931) was also tested. Lastly, microgravity was simulated in a clinostat utilizing hardware for in-flight experiments with active microbial cultures. The results indicate salt inhibition of the ureolysis at 30 mS cm(-1), while amino acid nitrogen inhibits ureolysis in a strain-dependent manner. The combination of the nitrifiers with C. necator and V. campbellii resulted in a complete halt of the urea hydrolysis process, while in the case of A. delafieldii incomplete nitrification was observed, and nitrite was not oxidized further to nitrate. Nitrate production was confirmed in all the other communities; however, the other heterotrophic strains most likely induced oxygen competition in the test setup, and nitrite accumulation was observed. Samples exposed to low-shear modeled microgravity through clinorotation behaved similarly to the static controls. Overall, nitrate production from urea was successfully demonstrated with synthetic microbial communities under terrestrial and simulated space gravity conditions, corroborating the application of this process in space.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000492817700004 Publication Date 2019-10-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1557-8070; 1531-1074 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:164663 Serial 8215
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Author Bal, K.M.
Title Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work Type A1 Journal article
Year 2021 Publication Journal Of Chemical Theory And Computation Abbreviated Journal J Chem Theory Comput
Volume 17 Issue (down) 11 Pages 6766-6774
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000718183600008 Publication Date 2021-10-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.245
Call Number UA @ admin @ c:irua:184676 Serial 8479
Permanent link to this record