“Interface-dependent phononic and optical properties of GeO/MoSO heterostructures”. Yagmurcukardes M, Sozen Y, Baskurt M, Peeters FM, Sahin H, Nanoscale (2021). http://doi.org/10.1039/D1NR06534C
Abstract: The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 7.367
Times cited: 5
DOI: 10.1039/D1NR06534C
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“Molecular understanding of the possible mechanisms of oligosaccharide oxidation by cold plasma”. Yusupov M, Dewaele D, Attri P, Khalilov U, Sobott F, Bogaerts A, Plasma processes and polymers (2022). http://doi.org/10.1002/ppap.202200137
Abstract: Cold atmospheric plasma (CAP) is a promising technology for several medical applications, including the removal of biofilms from surfaces. However, the molecular mechanisms of CAP treatment are still poorly understood. Here we unravel the possible mechanisms of CAP‐induced oxidation of oligosaccharides, employing reactive molecular dynamics simulations based on the density functional‐tight binding potential. Specifically, we find that the interaction of oxygen atoms (used as CAP‐generated reactive species) with cellotriose (a model system for the oligosaccharides) can break structurally important glycosidic bonds, which subsequently leads to the disruption of the oligosaccharide molecule. The overall results help to shed light on our experimental evidence for cellotriose CAP. This oxidation by study provides atomic‐level insight into the onset of plasma‐induced removal of biofilms, as oligosaccharides are one of the main components of biofilm.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.5
DOI: 10.1002/ppap.202200137
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“SEM-EDX hyperspectral data analysis for the study of soil aggregates”. Allegretta I, Legrand S, Alfeld M, Gattullo CE, Porfido C, Spagnuolo M, Janssens K, Terzano R, Geoderma: an international journal of soil science 406 (2022). http://doi.org/10.1016/J.GEODERMA.2021.115540
Abstract: Scanning electron microscopy coupled with microanalysis (SEM-EDX) is an important analytical tool for the morphological and chemical characterization of different types of materials. In many applications, SEM-EDX elemental maps are usually used and processed as images, thus flattening and reducing the spectroscopic information contained in EDX hyperspectral data cubes. The exploitation of the full hyperspectral dataset could be indeed very useful for the study of complex matrices like soil. In order to maximize the information attainable by SEM-EDX data cubes analysis, the software package “Datamuncher Gamma” was implemented and applied to study soil aggregates. By using this approach, different phases (silicates, aluminosilicates, Ca-carbonates, Ca-phosphates, organic matter, iron oxides) inside soil aggregates were successfully identified and segmented. The advantages of this method over the common ROI imaging approach are presented. Finally, this method was used to compare different aggregates in a Cr-polluted soil and understand their possible pedological history. The present method can be used for the analysis of every type of SEM-EDX data cubes, allowing its application to different types of samples and fields of study.
Keywords: A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 6.1
DOI: 10.1016/J.GEODERMA.2021.115540
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“Topotactic redox cycling in SrFeO2.5+&delta, explored by 3D electron diffraction in different gas atmospheres”. Batuk M, Vandemeulebroucke D, Ceretti M, Paulus W, Hadermann J, Journal of materials chemistry A : materials for energy and sustainability (2022). http://doi.org/10.1039/D2TA03247C
Abstract: For oxygen conducting materials applied in solid oxide fuel cells and chemical-looping processes, the understanding of the oxygen diffusion mechanism and the materials’ crystal structure at different stages of the redox reactions is a key parameter to control their performance. In this paper we report the first ever in situ 3D ED experiment in a gas environment and with it uncover the structure evolution of SrFeO2.5 as notably different from that reported from in situ X-ray and in situ neutron powder diffraction studies in gas environments. Using in situ 3D ED on submicron sized single crystals obtained from a high quality monodomain SrFeO2.5 single crystal , we observe the transformation under O2 flow of SrFeO2.5 with an intra- and interlayer ordering of the left and right twisted (FeO4) tetrahedral chains (space group Pcmb) into consecutively SrFeO2.75 with space group Cmmm (at 350°C, 33% O2) and SrFeO3-δ with space group Pm3 ̅m (at 400°C, 100% O2). Upon reduction in H2 flow, the crystals return to the brownmillerite structure with intralayer order, but without regaining the interlayer order of the pristine crystals. Therefore, redox cycling of SrFeO2.5 crystals in O2 and H2 introduces stacking faults into the structure, resulting in an I2/m(0βγ)0s symmetry with variable β.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 11.9
DOI: 10.1039/D2TA03247C
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“Biaxial strain tuning of exciton energy and polarization in monolayer WS2”. Kourmoulakis G, Michail A, Paradisanos I, Marie X, Glazov MM, Jorissen B, Covaci L, Stratakis E, Papagelis K, Parthenios J, Kioseoglou G, Applied Physics Letters 123 (2023). http://doi.org/10.1063/5.0167724
Abstract: We perform micro-photoluminescence and Raman experiments to examine the impact of biaxial tensile strain on the optical properties of WS2 monolayers. A strong shift on the order of −130 meV per % of strain is observed in the neutral exciton emission at room temperature. Under near-resonant excitation, we measure a monotonic decrease in the circular polarization degree under the applied strain. We experimentally separate the effect of the strain-induced energy detuning and evaluate the pure effect coming from the biaxial strain. The analysis shows that the suppression of the circular polarization degree under the biaxial strain is related to an interplay of energy and polarization relaxation channels as well as to variations in the exciton oscillator strength affecting the long-range exchange interaction.
Keywords: A1 Journal Article; Condensed Matter Theory (CMT) ;
Impact Factor: 4
DOI: 10.1063/5.0167724
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“Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings”. Surmenev RA, Grubova IY, Neyts E, Teresov AD, Koval NN, Epple M, Tyurin AI, Pichugin VF, Chaikina MV, Surmeneva MA, Surfaces and interfaces 21 (2020). http://doi.org/10.1016/J.SURFIN.2020.100727
Abstract: A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.2
DOI: 10.1016/J.SURFIN.2020.100727
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“Chemical characterization and source apportionment of fine aerosols”. Ravindra K, Stranger M, Van Grieken R, Sokhi RS (2009).
Keywords: H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Determination of light elements in marine aerosols by grazing-emission X-ray fluorescence”. Schmeling M, Van Grieken R, (1999)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Do gaseous pollutants and particulate matter endanger our world heritage? A study in the Museum Plantin-Moretus, Antwerp”. Janssen E, Kontozova-Deutsch V, Krupińska B, Moris H, Peckstadt A, van Bos M, Watteeuw L, Van Grieken R, (2010)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Enrichment procedures for water analysis by X-ray energy spectrometry”. Van Grieken R, Bresseleers K, Smits J, Vanderborght B, Vanderstappen M, (1976)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Evaluation of different techniques used to determine aluminium in patients with chronic renal failure”. Visser WJ, Van de Vyver FL, Verbueken AH, d'Haese P, Bekaert AB, Van Grieken RE, Duursma SA, de Broe ME, (1985)
Keywords: P3 Proceeding; Pathophysiology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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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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“Ferroelectric switching in FEFET : physics of the atomic mechanism and switching dynamics in HfZrOx, HfO2 with oxygen vacancies and Si dopants”. Clima S, O'Sullivan BJ, Ronchi N, Bardon MG, Banerjee K, Van den Bosch G, Pourtois G, van Houdt J, (2020). http://doi.org/10.1109/IEDM13553.2020.9372117
Abstract: The fine balance between dipole-field energy and anion drift force defines the switching mechanism during polarization reversal: for the first time we show that only Pbcm mechanism obeys the ferroelectric switching physics, whereas P4(2)/nmc (or any other) mechanism does not. However, with lower energy barrier, it represents an important antiferroelectric mechanism. Constraints relaxation can lead to 90 degrees polarization rotation (domain deactivation). Intrinsically, the Si/VO-doping can switch faster than undoped HfO2 or HfZrOx. Theoretical Arrhenius model / intrinsic material switching (DFT) overestimates the switching speed extracted from experiments.
Keywords: P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1109/IEDM13553.2020.9372117
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“First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf1-xZrxO2 for FEFET applications”. Clima S, McMitchell SRC, Florent K, Nyns L, Popovici M, Ronchi N, Di Piazza L, Van Houdt J, Pourtois G, 2018 Ieee International Electron Devices Meeting (iedm) (2018)
Abstract: We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Identification of inorganic and organic microliths in kidney sections by laser microprobe mass analysis (LAMMA)”. Verbueken A, Verpooten G, Nouwen E, de Broe M, Van Grieken R, (1986)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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“Influence of gaseous and particulate air pollutants on stained glass windows: case study in the Basilica Saint Urbain in Troyes, France”. Kontozova V, Godoi RHM, Spolnik Z, Worobiec A, Deutsch F, Van Grieken R, (2005)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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“LAMMA : calibration and application to nephrotoxicology studies”. Verbueken A, Paulus G, Van de Vyver F, Verpooten G, de Broe M, Van Grieken R, (1983)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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“LAMMA in nephrotoxicity studies”. Verbueken AH, Paulus GJ, Van de Vyver FL, Verpooten GA, Visser WJ, de Broe ME, Van Grieken RE, (1984)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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“Localisation of lead in tissues of poisoned rats by laser microprobe mass analysis (LAMMA)”. Vandeputte D, Verbueken A, Jacob W, de Broe M, Van Grieken R, (1986)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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Saison J-Y, Roekens E, Matheeussen C, Verlinden L, Desmedt M, Van Grieken R, Stranger M (2005) Measurement campaigns in the Euro-region
Keywords: Minutes and reports; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“The microanalysis of individual atmospheric aerosol particles by electron, proton and laser microprobe”. Artaxo P, Van Grieken R, Watt F, Jaksic M, (1990)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Microstructural criteria for the evaluation of stone susceptibility to sea-salt decay”. Moropoulou A, Koui M, Theoulakis P, Bakolas A, Roumpopoulos K, Michailidis P, Van Grieken R, Cardell-Fernandez C, (2002)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Morphology and fractal dimension of soot and carbon black aggregates determined by image analysis”. Smekens A, Vervoort M, Pauwels J, Berghmans P, van Espen P, Van Grieken R, (1998)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3)
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“A new sulfolane based solvent for CO₂, capture”. Wagaarachchige J, Idris Z, Kummamuru NB, Sætre KA, Halstensen M, Jens K-J, SSRN electronic journal (2021). http://doi.org/10.2139/SSRN.3817192
Abstract: This study presents novel sulfolane based non-aqueous CO2 capture solvents, as an alternative solution for capturing CO2 from industrial processes. In order to select the most promising amine system, five different amines were tested by monitoring CO2 absorption and desorption processes using the time-base Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) spectroscopy. During absorption experiments, we observed the formation of Monomethyl Carbonate (MMC) in diisopropylamine (DIPA) and 2-amino-2-methyl-1-propanol (AMP) systems, while carbamate was observed as the main product for the other three amine systems tested. In regeneration experiments, the MMC could be desorbed relatively easily from the amine solution at a mild temperature.
Keywords: P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.2139/SSRN.3817192
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Brunekreef B, Janssen N A.H., de Hartog J J., Oldenwening M, Meliefste K, Hoek G, Lanki T, Timonen K L., Vallius M, Pekkanen J, Van Grieken R (2005) Personal, indoor, and outdoor exposures to PM2.5 and its components for groups of cardiovascular patients in Amsterdam and Helsinki
Keywords: Minutes and reports; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Research for preventive conservation and optimal presentation of world heritage in Museum Plantin-Moretus, Antwerp”. Kontozova V, Krupińska B, Van Grieken R, Janssen E, Moris H, Aerts D, Watteeuw L, van Bos M, Peckstadt A, (2011)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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Chou L, Harlay J, Roevros N, Lannuzel D, Rebreanu L, van der Zee C, Lapernat P-E, Daro M-H, Aerts K, Godoi R, Van Grieken R (2009) Role of oceanic production and dissolution of calcium carbonate in climate change (CCCC): final report
Keywords: Minutes and reports; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Single particle analysis of aerosols from Siberia”. van Malderen H, Van Grieken R, Khodzher TV, Grachev M, Bufetov NS, Koutsenogii KP, Proceedings of the Russian-Ukrainian-Austrian-German Analytical Symposium (1994)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Some studies of the effect of indoor and outdoor pollutants on cultural heritage items”. Van Grieken R, Kontozova V, Godoi RHM, Spolnik Z, Worobiec A, Deutsch F, Bencs L, (2005)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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“A study of aluminium-exposed fish using a scanning proton microprobe”. Cholewa M, Legge GJF, Eeckhaoudt S, Van Grieken R, Proceedings of the Australian Conference on Nuclear Techniques of Analysis (1994)
Keywords: P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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