“Fabrication of larger surface area of ZIF8@ZIF67 reverse core-shell nanostructures for energy storage applications”. Rabani I, Tahir MS, Nisar S, Parrilla M, Truong HB, Kim M, Seo Y-S, Electrochimica acta 475, 143532 (2024). http://doi.org/10.1016/J.ELECTACTA.2023.143532
Abstract: The construction of uniform nanostructure with larger surface area electrodes is a huge challenge for the highvalue added energy storage application. Herein, we demonstrates ZIF67@ZIF8 (core-shell) and ZIF8@ZIF67 (reverse core-shell) nanostructures using a low-cost wet chemical route and used them as supercapacitors. Pristine ZIF-67 and ZIF-8 was used as reference electrodes. Benefiting from the synergistic effect between the ZIF8 and ZIF67, the ZIF8@ZIF67 exhibited the outstanding electrochemical consequences owing to its larger surface area with uniform hexagonal morphology. As optimized ZIF8@ZIF67 nanostructure displayed the highcapacity of 1521 F/g at 1 A/g of current density in a three-electrode assembly in 1 M KOH electrolyte compared with other as-fabricated electrodes. In addition, the ZIF8@ZIF67 nanostructure employed into the symmetric supercapacitors (SSCs) with 1 M KOH electrolyte in two-electrode setup and it exhibited still superior output including capacity (249.8 F/g at 1 A/g), remarkable repeatability (87 % over 10,000 GCD cycles) along with high energy and power density (61.2 Wh/kg & 1260 W/kg). The present study uncovers the relationship between the larger surface area and electrocatalyst performance, supporting an effective approach to prepare favorable materials for enhanced capacity, extended lifespan, and energy density.
Keywords: A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 6.6
DOI: 10.1016/J.ELECTACTA.2023.143532
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“Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations”. Demiroglu I, Sevik C, Physical Review B 103, 085430 (2021). http://doi.org/10.1103/PHYSREVB.103.085430
Abstract: Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
DOI: 10.1103/PHYSREVB.103.085430
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“Extraction of environmental information from large aerosol data sets through combined application of cluster and factor analysis”. de Bock LA, Treiger B, van der Auwera L, Van Grieken RE, Microchimica acta 128, 191 (1998). http://doi.org/10.1007/BF01243049
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/BF01243049
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“Extension of the river water quality model no. 1 with the fate of pesticides”. De Schepper VCJ, Holvoet KMA, Benedetti L, Seuntjens P, Vanrolleghem PA, Journal of hydroinformatics 14, 48 (2012). http://doi.org/10.2166/HYDRO.2011.028
Abstract: The existing River Water Quality Model No. 1 (RWQM1) was extended with processes determining the fate of non-volatile pesticides in the water phase and sediments. The exchange of pesticides between the water column and the sediment is described by three transport processes: diffusion, sedimentation and resuspension. Burial of sediments is also included. The modified model was used to simulate the concentrations of diuron and chloridazon in the river Nil. A good agreement was found between the simulated pesticide concentrations and measured values resulting from a four-month intensive monitoring campaign. The simulation results indicate that pesticide concentrations in the bulk water are not sensitive to the selected biochemical model parameters. it seems that these concentrations are mainly determined by the imposed upstream concentrations, run-off and direct losses. The high concentrations in the bulk water were not observed in the sediment pore water due to a limited exchange between the water column and the sediment. According to a sensitivity analysis, the observed pesticide concentrations are highly sensitive to the diffusion and sorption coefficients. Therefore, model users should determine these parameters with accuracy in order to reduce the degree of uncertainty in their results.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.2166/HYDRO.2011.028
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“Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory”. Bal KM, Neyts EC, Journal Of Chemical Physics 157, 184113 (2022). http://doi.org/10.1063/5.0120136
Abstract: We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.4
DOI: 10.1063/5.0120136
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“EXRS2022 : the 2022 edition of the European X-ray Spectrometry conference, held in Bruges, Belgium”. Janssens K, X-ray spectrometry 52, 276 (2023). http://doi.org/10.1002/XRS.3386
Keywords: Editorial; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 1.2
DOI: 10.1002/XRS.3386
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“Exposure assessment of a cyclist to PM10 and ultrafine particles”. Berghmans P, Bleux N, Int Panis L, Mishra VK, Torfs R, Van Poppel M, The science of the total environment 407, 1286 (2009). http://doi.org/10.1016/J.SCITOTENV.2008.10.041
Abstract: Estimating personal exposure to air pollution is a crucial component in identifying high-risk populations and situations. It will enable policy makers to determine efficient control strategies. Cycling is again becoming a favorite mode of transport both in developing and in developed countries due to increasing traffic congestion and environmental concerns. in Europe, it is also seen as a healthy sports activity. However, due to high levels of hazardous pollutants in the present day road microenvironment the cyclist might be at a higher health risk due to higher breathing rate and proximity to the vehicular exhaust. In this paper we present estimates of the exposure of a cyclist to particles of various size fractions including ultrafine particles (UFP) in the town of Mol (Flanders, Belgium). The results indicate relatively higher UFP concentration exposure during morning office hours and moderate UFP levels during afternoon. The major sources of UFP and PM(10) were identified, which are vehicular emission and construction activities, respectively. We also present a dust mapping technique which can be a useful tool for town planners and local policy makers. (C) 2008 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.SCITOTENV.2008.10.041
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Santer R, Schadkowski C, Blanchet A, Saison J-Y, Poinsot C, Ramon D, Roekens E, Verlinden L, Van Grieken R, Stranger M, Mees J (2005) Expositions des populations vivant au cœur de l'Euro-région auz polluants atmosphériques: le cas des poussières fines = Blootstelling van de bevolkingsgroepen wonend in het hart van de Euregio aan polluerende atmosferische deeltjes: het geval van de fijne stofdeeltjes
Keywords: Minutes and reports; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Exploring variability across cooperatives : economic performance of agricultural cooperatives in northern Ethiopia”. Sebhatu KT, Gezahegn TW, Berhanu T, Maertens M, Van Passel S, D'Haese M, The international food and agribusiness management review 24, 397 (2021). http://doi.org/10.22434/IFAMR2019.0215
Abstract: The number of agricultural cooperatives increased quickly in Ethiopia since the 1990s. While many papers studied the impact of membership of Ethiopian cooperatives, not much is known on their performance. This study takes a cooperative-level perspective which is unique in an African context. It compares the economic performance proxied by sales revenue and profit of a wide range of agricultural cooperatives in northern Ethiopia. Data were collected from 511 agricultural cooperatives in 12 districts of Tigray. The contributing factors of the performance are analyzed with Ordinary Least Squares regression (OLS) and Heckman selection models. Our results underscore the importance of membership size, total assets, presence of conflict among members, and union membership. Chairperson characteristics and the internal organization of a cooperative seem to be less correlated to performance.
Keywords: A1 Journal article; Engineering Management (ENM)
DOI: 10.22434/IFAMR2019.0215
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“Exploring the role of graphene oxide as a co-catalyst in the CZTS photocathodes for improved photoelectrochemical properties”. Vishwakarma M, Batra Y, Hadermann J, Singh A, Ghosh A, Mehta BR, ACS applied energy materials 5, 7538 (2022). http://doi.org/10.1021/ACSAEM.2C01011
Abstract: The hydrogen evolution properties of CZTS heterostructure photocathodes are reported with graphene oxide (GO) as a co-catalyst layer coated by a drop-cast method and an Al2O3 protection layer fabricated using atomic layer deposition. In the CZTS absorber, a minor deviation from stoichiometry across the cross section of the thin film results in nanoscale growth of spurious phases, but the kesterite phase remains the dominant phase. We have investigated the band alignment parameters such as the band gap, work function, and Fermi level position that are crucial for making kesterite-based heterostructure devices. The photocurrent density in the photocathode CZTS/CdS/ZnO is found to be improved to -4.71 mAmiddotcm(-2) at -0.40 V-RHE, which is 3 times that of the pure CZTS. This enhanced photoresponse can be attributed to faster carrier separation at p-n junction regions driven by upward band bending at CZTS grain boundaries and the ZnO layer. GO as a co-catalyst over the heterostructure photocathode significantly improves the photocurrent density to -6.14 mAmiddotcm(-2) at -0.40 V-RHE by effective charge migration in the CZTS/CdS/ZnO/GO configuration, but the onset potential shifts only after application of the Al2O3 protection layer. Significant photocurrents of -29 mAmiddotcm(-2) at -0.40 V-RHE and -8 mAmiddotcm(-2) at 0 V-RHE are observed, with an onset potential of 0.7 V-RHE in CZTS/CdS/ZnO/GO/Al2O3. The heterostructure configuration and the GO co-catalyst reduce the charge-transfer resistance, while the Al2O3 top layer provides a stable photocurrent for a prolonged time (similar to 16 h). The GO co-catalyst increases the flat band potential from 0.26 to 0.46 V-RHE in CZTS/CdS/ZnO/GO, which supports the bias-induced band bending at the electrolyte-electrode interface.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 6.4
DOI: 10.1021/ACSAEM.2C01011
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“Exploring the role of antimicrobials in the selective growth of purple phototrophic bacteria through genome mining and agar spot assays”. Alloul A, Van Kampen W, Cerruti M, Wittouck S, Pabst M, Weissbrodt DG, Letters in applied microbiology 75, 1275 (2022). http://doi.org/10.1111/LAM.13795
Abstract: Purple non-sulphur bacteria (PNSB) are an emerging group of microbes attractive for applied microbiology applications such as wastewater treatment, plant biostimulants, microbial protein, polyhydroxyalkanoates and H-2 production. These photoorganoheterotrophic microbes have the unique ability to grow selectively on organic carbon in anaerobic photobioreactors. This so-called selectivity implies that the microbial community will have a low diversity and a high abundance of a particular PNSB species. Recently, it has been shown that certain PNSB strains can produce antimicrobials, yet it remains unclear whether these contribute to competitive inhibition. This research aimed to understand which type of antimicrobial PNSB produce and identify whether these compounds contribute to their selective growth. Mining 166 publicly-available PNSB genomes using the computational tool BAGEL showed that 59% contained antimicrobial encoding regions, more specifically biosynthetic clusters of bacteriocins and non-ribosomal peptide synthetases. Inter- and intra-species inhibition was observed in agar spot assays for Rhodobacter blasticus EBR2 and Rhodopseudomonas palustris EBE1 with inhibition zones of, respectively, 5.1 and 1.5-5.7 mm. Peptidomic analysis detected a peptide fragment in the supernatant (SVLQLLR) that had a 100% percentage identity match with a known non-ribosomal peptide synthetase with antimicrobial activity.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 2.4
DOI: 10.1111/LAM.13795
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“Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations”. Ozdemir I, Arkin H, Milošević, MV, V Barth J, Aktuerk E, Surfaces and interfaces 46, 104169 (2024). http://doi.org/10.1016/J.SURFIN.2024.104169
Abstract: In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.2
DOI: 10.1016/J.SURFIN.2024.104169
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“Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism”. Vermeyen T, Brence J, Van Echelpoel R, Aerts R, Acke G, Bultinck P, Herrebout W, Physical Chemistry Chemical Physics 23, 19781 (2021). http://doi.org/10.1039/D1CP02428K
Abstract: The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec)
Impact Factor: 4.123
DOI: 10.1039/D1CP02428K
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Gao C (2024) Exploring electron ptychography for low dose imaging. xii, 146 p
Abstract: Transmission electron microscopy is an important technique in the exploration of materials’ structures. This is especially true since the development of electron optical aberration correctors greatly facilitated atomic resolution imaging. We are currently experiencing an ongoing revolution in electron microscopy with the widespread adoption of direct electron detectors. Scientists have reported a lot of key scientific findings facilitated by direct electron detectors. One particular research domain is electron ptychography, which holds promise for unraveling the intricate structures of highly beam-sensitive materials like bio samples and achieving super-resolution without the limitation of aperture in the condenser lens system. Nevertheless, challenges persist both in experimental setups and algorithmic processes. Issues such as the comparatively sluggish scanning speed of cameras and contrast reversals of the reconstructed phase for relatively thick specimens, disrupting phase or weak phase approximations, remain noteworthy limitations. This thesis addresses these challenges by the event-driven Timepix3 detector, presenting a viable solution to the speed bottleneck. Moreover, innovative approaches for applying electron ptychography to relatively thick samples, employing a middle focusing strategy, are proposed. This research aims to push the boundaries of electron microscopy, offering solutions to existing limitations and advancing the field towards more efficient and accurate imaging techniques.
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
DOI: 10.63028/10067/2067770151162165141
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Guzzinati G (2015) Exploring electron beam shaping in transmission electron microscopy. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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“Exploring Dunaliella salina as single cell protein (SCP) : the influence of light/dark regime on the growth and protein synthesis”. Sui Y, Vlaeminck SE, Communications in agricultural and applied biological sciences 82, 6 (2017)
Abstract: Single cell protein (SCP), or originally named microbial protein, is the edible microbial biomass derived from e.g. microalgae, bacteria and fungi, which can be used as protein sources replacing conventional protein sources for animal feed or human food such as fishmeal and soybean (Anupama & Ravindra 2000). SCP presents great potential as protein supplement to alleviate the problem of food scarcity in the future (Nasseri et al. 2011). In general, microalgae as SCP contains above 50% protein over dry weight and specifically for the marine microalgae Dunaliella salina the amount stays around 57% (Becker 2007). Commercially the most common system for Dunaliella sp. production is the outdoor open pond, thus the microalgal cells are subjected to a natural light/dark cycle (Hosseini Tafreshi & Shariati 2009). Being photo-autotrophic microorganisms, the lack of light energy sources is a risk leading to night biomass loss (Ogbonna & Tanaka 1996). On the other hand, for some microalgae species cell division occurs primarily during the night suggesting its night protein synthesis (Cuhel et al. 1984). As a consequence, day and night metabolisms of microalgae introduced by light/dark cycles potentially will have big impacts on the biomass development, both in growth and biochemical composition. In this study, the effect of the light/dark cycle on the growth and protein synthesis of Dunaliella salina was explored in comparison with continuous light cultivation.
Keywords: A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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“Exploring benzyl alcohol derivatives and related compounds in the cleaning of oil paintings”. Liu C(T), Alvarez-Martin A, Keune K, Studies in conservation , 1 (2023). http://doi.org/10.1080/00393630.2023.2233374
Abstract: This study examines five benzyl alcohol derivatives and three chemically similar compounds and compares them against benzyl alcohol in gelled emulsions for the removal of overpaint during cleaning of oil paintings. Comparative cleaning tests using xanthan gels, Pemulen® TR-2 gels, and neat solvent were made on overpaint on fragments of a seventeenth-century test painting. This approach demonstrated that molecular changes to a benzyl alcohol core resulted in enhanced control during the cleaning process. In some cases a benzyl alcohol derivative enabled selective removal of non-original material, when benzyl alcohol appeared to affect the original paint. Select derivatives were also tested in an area of overpaint on a sixteenth-century oil on panel painting by Jan van Scorel in the Rijksmuseum Collection through modifying the chemical activity of benzyl alcohol. Finally, two GC-MS-based methods were used to monitor benzyl alcohol retention and possible oxidation in paint layers post-treatment.
Keywords: A1 Journal article; Engineering sciences. Technology; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 0.8
DOI: 10.1080/00393630.2023.2233374
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“Exploring and selecting supershapes in virtual reality with line, quad, and cube shaped widgets”. Nicolau F, Gielis J, Simeone AL, Simoes Lopes D, , 21 (2022). http://doi.org/10.1109/VR51125.2022.00019
Abstract: Supershapes are used in Parametric Design to model, literally, thou-sands of natural and man-made shapes with a single 6 parameter formula. However, users are left to probe such a rich yet dense collection of supershapes using a set of independent 1-D sliders. Some of the formula’s parameters are non-linear in nature, making them particularly difficult to grasp with conventional 1-D sliders alone. VR appears as a promising setting for Parametric Design with supershapes since it empowers users with more natural visual inspection and shape browsing techniques, with multiple solutions being displayed at once and the possibility to design more interesting forms of slider interaction. In this work, we propose VR shape widgets that allow users to probe and select supershapes from a multitude of solutions. Our designs take leverage on thumbnails, mini-maps, haptic feedback and spatial interaction, while supporting 1-D, 2-D and 3-D supershape parameter spaces. We conducted a user study (N = 18) and found that VR shape widgets are effective, more efficient, and natural than conventional VR 1-D sliders while also usable for users without prior knowledge on supershapes. We also found that the proposed VR widgets provide a quick overview of the main supershapes, and users can easily reach the desired solution without having to perform fine-grain handle manipulations.
Keywords: P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1109/VR51125.2022.00019
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Vlasov E (2024) Exploiting secondary electrons in transmission electron microscopy for 3D characterization of nanoparticle morphologies. x, 118 p
Abstract: Electron tomography (ET) is an indispensable tool for determining the three-dimensional (3D) structure of nanomaterials in (scanning) transmission electron microscopy ((S)TEM). ET enables 3D characterization of a variety of nanomaterials across different fields, including life sciences, chemistry, solid-state physics, and materials science down to atomic resolution. However, the acquisition of a conventional tilt series for ET is a time-consuming process and thus cannot capture fast transformations of materials in realistic conditions. Moreover, only a limited number of nanoparticles (NPs) can be investigated, hampering a general understanding of the average properties of the material. Therefore, alternative characterization techniques that allow for high-resolution characterization of the surface structure without the need to acquire a full tilt series in ET are required which would enable a more time-efficient investigation with better statistical value. In the first part of this work, an alternative technique for the characterization of the morphology of NPs to improve the throughput and temporal resolution of ET is presented. The proposed technique exploits surface-sensitive secondary electron (SE) imaging in STEM employed using a modification of electron beam-induced current (EBIC) setup. The time- and dose efficiency of SEEBIC are tested in comparison with ET and superior spatial resolution is shown compared to conventional scanning electron microscopy. Finally, contrast artefacts arising in SEEBIC images are described, and their origin is discussed. The second part of my thesis focuses on real applications of the proposed technique and introduces a high-throughput methodology that combines images acquired by SEEBIC with quantitative image analysis to retrieve information about the helicity of gold nanorods. It shows that SEEBIC imaging overcomes the limitation of ET providing a general understanding of the connection between structure and chiroptical properties.
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
DOI: 10.63028/10067/2049050151162165141
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“Experimental weathering studies of igneous rocks (alkali-granite, granodiorite, gabbro and granite) and sedimentary gneiss under hydrothermal conditions”. Van 't dack L, Beusen J-M, Claesson T, Vandelannoote R, van Grieken R, Gijbels R, , 363 (1985)
Keywords: P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Experimental metrics to predict the flocculent settling coefficient in a 1D settler model”. Ngo N, Liu X, Van Winckel T, Massoudieh A, Kjellerup BV, Takács I, Wett B, Mancell-Egala M, Sturm B, Vlaeminck SE, Al-Omari A, Murthy S, De Clippeleir H, , 5 p.
T2 (2017)
Keywords: P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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“Experimental methods in chemical engineering : mass spectrometry –, MS”. Perreault P, Robert E, Patience GS, The Canadian journal of chemical engineering 97, 1036 (2019). http://doi.org/10.1002/CJCE.23466
Abstract: Mass spectrometry identifies the atomic mass of molecules and fragments in the gas phase. The spectrometer ionizes the molecules that then pass through an electric or magnetic field towards a detector. The field modifies the molecule's trajectory and we infer mass from its direction and velocity in a static field or from the stability of its path in a dynamic field. The electric current is amplified and a mass spectrum is generated from the location or timing of the signal from the detector, translated into a plot of the intensity as a function of the mass‐over‐charge ratio. It is field deployable, measures concentrations in real time with a temporal resolution better than 100 ms, and detection limits of fg. However, the signal drifts with time so we have to calibrate it as frequently as every hour. Calibrating requires multiple mixtures with varying concentrations to map the non‐linear response. The Web of Science Core Collection indexed over 60 000 articles that refer to MS (2016 and 2017) with applications ranging from permanent gas analysis, to identifying protein, forensic science, and natural products. The bibliometric software VOSViewer(2010) identified four clusters of research related to MS: (1) proteomics, proteins, plasma, and metabolomics; (2) solid phase extraction together with gas chromatography; (3) tandem mass spectrometry and liquid chromatography; and (4) waste water and toxicity. We expect that the technique will continue to evolve with increased sensitivity, lower drift, and greater specificity. Miniaturization efforts should also continue in order to develop faster field deployable instruments.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1002/CJCE.23466
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“Experimental methods in chemical engineering : computational fluid dynamics/finite volume method–CFD/FVM”. Van Hoecke L, Boeye D, Gonzalez‐Quiroga A, Patience GS, Perreault P, The Canadian journal of chemical engineering , 1 (2022). http://doi.org/10.1002/CJCE.24571
Abstract: Computational fluid dynamics (CFD) applies numerical methods to solve transport phenomena problems. These include, for example, problems related to fluid flow comprising the Navier--Stokes transport equations for either compressible or incompressible fluids together with turbulence models and continuity equations for single and multi-component (reacting and inert) systems. The design space is first segmented into discrete volume elements (meshing). The finite volume method, the subject of this article, discretizes the equations in time and space to produce a set of non-linear algebraic expressions that are assigned to each volume element-cell. The system of equations is solved iteratively with algorithms like the semi-implicit method for pressure-linked equations (SIMPLE) and the pressure implicit splitting of operators (PISO). CFD is especially useful for testing multiple design elements because it is often faster and cheaper than experiments. The downside is that this numerical method is based on models that require validation to check their accuracy. According to a bibliometric analysis, the broad research domains in chemical engineering include: (1) dynamics and CFD-DEM (2) fluid flow, heat transfer and turbulence, (3) mass transfer and combustion, (4) ventilation and environment, and (5) design and optimization. Here, we review the basic theoretical concepts of CFD and illustrate how to set up a problem in the open-source software OpenFOAM to isomerize n-butane to i-butane in a notched reactor under turbulent conditions. We simulated the problem with 1000, 4000, and 16000 cells. According to the Richardson extrapolation, the simulation underestimates the adiabatic temperature rise by 7% with 16000 cells.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 2.1
DOI: 10.1002/CJCE.24571
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“Experimental investigation of methane hydrate formation in the presence of metallic packing”. Kummamuru NB, Verbruggen SW, Lenaerts S, Perreault P, Fuel 323, 124269 (2022). http://doi.org/10.1016/J.FUEL.2022.124269
Abstract: Clathrate hydrates gained significant attention as a viable option for large-scale storage of natural gas, primarily methane (CH4). Unlike employing the nanoconfinement for enhancing the nucleation sites and hydrate growth as in the porous materials, whose synthesis is often associated with high costs and poor batch reproducibility, a new approach for promoting CH4 hydrates using pure water (H2O) in an unstirred reactor packed with stainless steel beads (SSB) was proposed in this fundamental work, where the interstitial space between the beads was exploited for enhanced hydrate growth. SSB of two diameters, 5 mm and 2 mm, were used as. a packed bed to investigate their effects on CH4 hydrate formation at 273.65 K, 275.65 K, and 277.65 K with an initial pressure of 6 MPa. The thermal conductivity of SSB packing potentially aided hydrate growth by expelling the hydration heat, while, the results also revealed that driving force has a substantial impact on the rate of CH4 hydrate formation and gas uptake. The experiments conducted in both 5 mm and 2 mm SSB packed bed reactors showed a maximum gas uptake of 0.147 mol CH4/mol H2O at 273.65 K with water to hydrate conversion of 84.42% with no significant variation. The results established the promotion effect on the kinetics of CH4 hydrate formation in the unstirred reactor packed with 2 mm SSB due to the availability of more interstitial space offering multiple nucleation sites for CH4 hydrate by providing a larger specific surface area for H2O-CH4 reaction. Experiments with varying H2O content were also performed and the results showed that the water to hydrate conversion and rate of hydrate formation could be enhanced at a lower H2O content in a packed bed reactor. This study demonstrates that the use of costly or intricate porous materials can be made redundant, by exploiting the interstitial voids in packing of cheap and widely available SSB as a promising alternative material for enhancing the kinetics of artificial CH4 hydrate synthesis.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 7.4
DOI: 10.1016/J.FUEL.2022.124269
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Cui Z (2021) Experimental and theoretical study on SF6 degradation by packed-bed DBD plasma
Abstract: Sulfur hexafluoride (SF6), as a man-made gas, is widely used in power industry, semiconductor industry and metal-processing industry. However, SF6 is a greenhouse gas and its global warming potential is 23500 times that of CO2. Besides, SF6 is very stable, with a lifetime in the atmosphere for more than one thousand years. Under natural conditions, only the ultraviolet light can make it slowly decomposed. Thus, the emission of SF6 has a great threat to the environment. In recent years, with the development of our national economy, the use of SF6 increased dramatically. And 90% of the SF6 emissions come from the power industry. In the meantime, the emission of SF6 exists a ‘hysteresis effect’, as many of the SF6-gas insulation equipment will retire in next decades, the emission of SF6 may increase sharply, and this may put great pressure on the environment. Therefore, it’s necessary to make efforts in controlling and treating the SF6 emission. Among the SF6 abatement technologies, the non-thermal plasma(NTP) represented by the dielectric barrier discharge(DBD) can effectively degrade SF6 and is suitable for large-scale industry applications. However, its energy efficiency still gets room for improvement and this kind of method has a defect that it’s hard to regulate the degradation by-products. Therefore, this paper proposed the combination of the packed bed reactor and the DBD technology to form a packed DBD discharge system for SF6 degradation, so that to further improve the energy efficiency and regulate the selectivity of by-products. By experiment and simulation research, the following innovations have been achieved: (1) Based on the packed bed DBD platform, the power parameter and gas-phase parameters of SF6 degradation were studied. It was found that the discharge process was significantly enhanced with the addition of packing particles, and the discharge energy efficiency was improved. The increase of input voltage can obviously increase the degradation rate, but reduces the energy efficiency. The increase of SF6 initial concentration and gas flow rate can improve the energy efficiency, but reduce the degradation rate. Therefore, both degradation rate and energy efficiency should be considered in deciding basic experimental conditions. (2) Active gases, such as O2, H2O and NH3, could effectively promote the degradation rate of SF6, and changed the product selectivity. In our packed bed DBD system, O2 and H2O have the optimal concentration conditions, which are 2% and 1%, respectively. The addition of O2 can promote the generation of S-O-F products, and inhibit the selectivity of SO2, while the addition of H2O had the opposite effects. In addition, the synergistic degradation of NH3 and SF6 will produce solid products, such as NH3HF, NH4HF2 and elemental S. For gaseous products, the increase of NH3 will lead to the generation of SO2 in the final degradation products and inhibit the generation of S-O-F products. (3) Different kinds of packing materials have great impacts on the degradation system in the discharge parameters, degradation rate and energy efficiency, as well as the products distribution. In the experiment, we compared the degradation results in three systems: glass beads packing, γ-Al2O3 packing and no-packing system. The packing of glass beads effectively improved the discharge voltage amplitude and discharge power, while had a limited effect on the equivalent capacitance of the dielectric. Besides, γ-Al2O3 packing had little effect on voltage amplitude, but obviously increased the equivalent capacitance of the dielectric. Furthermore, the degradation rate and energy efficiency in γ-Al2O3 system was higher than that of glass bead system. For products selectivity, γ-Al2O3 system was more desirable, where S-O-F type of product selectivity was suppressed and the SO2 selectivity increased significantly. By contrast, the glass beads system hardly affected the product selectivity. This results are presumably due to the relatively high dielectric constant of γ-Al2O3 particles and γ-Al2O3 itself may act as a reactant or a catalyst participating in the degradation reactions. (4) The size and status of the packing particles also have significant effects on the degradation process. The systems packed with 1, 2 and 4mm γ-Al2O3 particles for SF6 degradation were compared, and the 2mm system had the best performance, which may because the 2mm system had a good balance between the active contact area and the gas residence time. In addition, the packing pellets suffered from a hydration process slightly reduced the discharge parameters in the γ-Al2O3 packing system and significantly reduced the degradation rate was, which may because the H2O molecules pre-occupied the active sites on the γ-Al2O3 surface and reduced the discharge process. (5) Based on density functional theory (DFT), the degradation process of SF6 in the packed bed DBD system was studied at atomic scale. It was found that the SF6 can occur a physical adsorption at AlⅢ active sites on γ-Al2O3 surface. The activation barrier for the first degradation step of SF6 on γ-Al2O3 surface is much lower than in gas phase, which proved that the SF6 molecule is activated on the γ-Al2O3 surface. In addition, the plasma may affect the γ-Al2O3 surface to generate excess electrons or external electric fields. This two effects can change the adsorbed SF6 molecules from physical adsorption to chemisorption, together with an obvious stretching of S-F bonds, indicating that the plasma surface effects prmote the activation and decomposition of SF6 molecules. Furthermore, the stepwise degradation process of SF6 on γ-Al2O3 surface were investigated. The influence of radicals produced by plasma on the degradation process was analyzed. It was found that via Eley–Rideal (ER) reactions, high-energy radicals could effectively reduce the activation barriers and promote the surface reactions. Finally, the degradation mechanism of SF6 molecules in the packed bed plasma system was summarized, which may provide a theoretical basis for the study of harmless degradation of SF6. Keywords: SF6; Packed Bed DBD; Discharge Parameters; Products Analysis; Degradation Mechanism
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂”. Duran TA, Šabani D, Milošević, MV, Sahin H, Physical chemistry, chemical physics 25, 27141 (2023). http://doi.org/10.1039/D3CP02631K
Abstract: Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1039/D3CP02631K
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Aerts R (2014) Experimental and computational study of dielectric barrier discharges for environmental applications. Antwerpen
Keywords: Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Exhaust composition of a small diesel engine”. Smits M, Vanpachtenbeke F, Hauchecorne B, van Langenhove H, Demeestere K, Lenaerts S, Communications in agricultural and applied biological sciences 77, 85 (2012)
Keywords: A2 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
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Van der Donck M (2019) Excitonic complexes in transition metal dichalcogenides and related materials. 224 p
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“Exciton g factors of van der Waals heterostructures from first-principles calculations”. Wozniak T, Faria PE Jr, Seifert G, Chaves A, Kunstmann J, Physical Review B 101, 235408 (2020). http://doi.org/10.1103/PHYSREVB.101.235408
Abstract: External fields are a powerful tool to probe optical excitations in a material. The linear energy shift of an excitation in a magnetic field is quantified by its effective g factor. Here we show how exciton g factors and their sign can be determined by converged first-principles calculations. We apply the method to monolayer excitons in semiconducting transition metal dichalcogenides and to interlayer excitons in MoSe2/WSe2 heterobilayers and obtain good agreement with recent experimental data. The precision of our method allows us to assign measured g factors of optical peaks to specific transitions in the band structure and also to specific regions of the samples. This revealed the nature of various, previously measured interlayer exciton peaks. We further show that, due to specific optical selection rules, g factors in van der Waals heterostructures are strongly spin and stacking-dependent. The calculation of orbital angular momenta requires the summation over hundreds of bands, indicating that for the considered two-dimensional materials the basis set size is a critical numerical issue. The presented approach can potentially be applied to a wide variety of semiconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
DOI: 10.1103/PHYSREVB.101.235408
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