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“Probing charge transport and microstructural attributes in solvent- versus water-based electrodes with a spotlight on Li-S battery cathode”. Yari S, Bird L, Rahimisheikh S, Reis AC, Mohammad M, Hadermann J, Robinson J, Shearing PR, Safari M, Advanced energy materials , 2402163 (2024). http://doi.org/10.1002/AENM.202402163
Abstract: In the quest for environmentally benign battery technologies, this study examines the microstructural and transport properties of water-processed electrodes and compares them to conventionally formulated electrodes using the toxic solvent, N-Methyl-2-pyrrolidone (NMP). Special focus is placed on sulfur electrodes utilized in lithium-sulfur batteries for their sustainability and compatibility with diverse binder/solvent systems. The characterization of the electrodes by X-ray micro-computed tomography reveals that in polyvinylidene fluoride (PVDF) Lithium bis(trifluoromethanesulfonyl)imide/NMP, sulfur particles tend to remain in large clusters but break down into finer particles in carboxymethyl cellulose-styrene butadiene rubber (CMC-SBR)/water and lithium polyacrylate (LiPAA)/water dispersions. The findings reveal that in the water-based electrodes, the binder properties dictate the spatial arrangement of carbon particles, resulting in either thick aggregates with short-range connectivity or thin films with long-range connectivity among sulfur particles. Additionally, cracking is found to be particularly prominent in thicker water-based electrodes, propagating especially in regions with larger particle agglomerates and often extending to cause local delamination of the electrodes. These microstructural details are shown to significantly impact the tortuosity and contact resistance of the sulfur electrodes and thereby affecting the cycling performance of the Li-S battery cells. The choice of solvent and binder is crucial in determining particle surface charge, which directly influences active material dispersion and carbon-binder arrangement within the battery porous electrodes. This, in turn, affects ionic and electronic transport properties, ultimately impacting electrochemical performance. Meticulous engineering of the slurry to control these factors is essential for efficient and sustainable water-based electrode processing. image
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 27.8
DOI: 10.1002/AENM.202402163
Additional Links: UA library record; WoS full record
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Pascucci F (2024) Superfluidity in exciton bilayer systems : Josephson effect and collective modes as definitive identification-markers. xiii, 126 p
Abstract: This thesis explores superfluidity in exciton bilayer systems, semiconductor structures with two thin conducting layers, one doped with electrons and the other with holes, separated by a few nanometers. Theoretical predictions suggest these systems can exhibit superfluid, supersolid, exciton normal solid, and Wigner crystal phases. Identifying clear markers of superfluidity is crucial due to experimental challenges in confirming excitonic superfluidity. This thesis focuses on two phenomena: the Josephson effect and density collective modes. For the Josephson effect, we propose an exciton bilayer Josephson junction in double monolayer Transition Metal Dichalcogenides. We suggest using the Shapiro method to measure the exciton Josephson current and propose fabricating the device with a tunable potential-barrier height. In low potential-barrier regions, the exciton superfluid flows over the barrier, while in high potential-barrier regions, flow is driven by quantum tunnelling. This helps delineate the boundary between Bose-Einstein Condensate (BEC) and BCS-BEC crossover regimes. For density collective modes, we examine low-temperature behaviour to identify the normal-superfluid transition as a function of density. In the normal state at high density, the system exhibits low-energy optic and acoustic modes. As density decreases, entering the superfluid phase, the response changes, with the superfluid gap blocking these modes. We expect pair-breaking collective modes to appear at the onset of exciton superfluidity due to the Coulomb interaction. Our theoretical model developed using a path-integral approach and the Hartree-Fock approximation, includes screening and intralayer correlations. We calculate gap and number equations governing superfluid phase behaviour, showing that intralayer correlations enhance screening, especially in the BCS-BEC crossover regime. This leads to a reduced superfluid gap, a shift in the BEC to BCS-BEC crossover boundary to lower densities, and the disappearance of a predicted minimum in electron-hole pair size. This study advances the understanding of superfluidity in exciton bilayer systems, providing theoretical predictions and experimental proposals. By identifying clear markers of superfluidity, this work contributes to the broader effort of realizing and characterizing excitonic condensed phases in realistic systems.
Keywords: Doctoral thesis; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
DOI: 10.63028/10067/2078520151162165141
Additional Links: UA library record
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Zhang Y, Grü,newald L, Cao X, Abdelbarey D, Zheng X, Rugeramigabo EP, Zopf M, Verbeeck J, Ding F (2024) Supplementary Information and Data for “Unveiling the 3D Morphology of Epitaxial GaAs/AlGaAs Quantum Dots”
Abstract: Raw and processed TEM and AFM data for the article Unveiling the 3D Morphology of Epitaxial GaAs/AlGaAs Quantum Dots.
Keywords: Dataset; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
DOI: 10.5281/ZENODO.11449864
Additional Links: UA library record
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Ninakanti R (2024) Synthesis and electron microscopy characterization of novel core-shell and self-assembled nanostructures for plasmon-enhanced photocatalysis. 163 p
Abstract: The global challenge posed by increasing levels of greenhouse gases and the associated detrimental impacts of global warming necessitate a strategic shift from traditional fossil fuel-based energy systems to more sustainable, renewable, and circular energy and material solutions. Consequently, the potential of photoactive nanoparticles, particularly those that harness light-driven processes, has captured extensive scientific interest as a viable approach to mitigating energy and environmental challenges on a global scale. Although, the adoption of solar light based solutions in the chemical industry has been very less due to sluggish reaction rates and its cascading effects on its economics. The primary focus of this dissertation is the study of plasmonic metal nanoparticles and metal oxide nanoparticles, emphasizing their applications in light-driven energy conversion. The distinctive properties of plasmonic materials, especially surface plasmon resonance (SPR), are pivotal in these applications. SPR involves the oscillation of electron clouds at the surface of nanoparticles when resonating with incident electromagnetic radiation, significantly enhancing solar radiation absorption. This feature is crucial for addressing the limitations of semiconductor photocatalysts like TiO2, which typically exhibit restricted absorption of solar irradiation. The objective of this dissertation is to further optimize the plasmonic enhancement mechanisms by strategically tuning the interactions between plasmonic nanoparticles and TiO2. This is achieved through the development of core-shell nanostructures and the self-assembly of supraparticles, designed to enhance plasmonic photocatalytic systems. The dissertation begins by elucidating the basic concepts and ideations behind the construction of these nanostructures and their roles in enhancing plasmonic photocatalysis, focusing on mechanisms such as near-electric field enhancement, electron transfer, and enhanced photon absorption. To achieve these objectives, modified synthesis techniques were developed to fabricate novel Au@TiO2 core-shell structures with precisely controlled TiO2 shell thickness and self-assembled Au-TiO2 supraparticles with variable sizes. The thesis further delves into the structural characterization of these synthesized nanoparticles, introducing both basic and advanced electron microscopy techniques. For the specific applications of these structures, it was found that Au@TiO2 core-shell nanoparticles with an optimal 4nm TiO2 shell thickness show significant enhancement in the hydrogen evolution reaction. Additionally, the largest Au-TiO2 supraparticles demonstrate superior efficacy in hydrogen peroxide generation. This work not only deepens the scientific understanding of plasmonic materials but also contributes to the development of renewable energy materials.
Keywords: Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
DOI: 10.63028/2067680151162165141
Additional Links: UA library record
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“Core–Shell Colloidal Nanocomposites for Local Temperature Monitoring during Photothermal Heating”. Zani V, Renero-Lecuna C, Jimenez de Aberasturi D, di Silvio D, Kavak S, Bals S, Signorini R, Liz-Marzán LM, The Journal of Physical Chemistry C (2024). http://doi.org/10.1021/acs.jpcc.4c05593
Abstract: Determining temperature changes at the heating site to accurately control thermal treatments has been a major goal in the field of nanothermometry. In this study, we address the need to effectively monitor local temperature during the application of photothermal therapies, which is essential to prevent uncontrolled heating induced by nanoparticle sensitizers used in such treatments. For this purpose, we developed a synthetic protocol to produce a nanocomposite probe that allows local photothermal heating and simultaneous in situ optical nanothermometry, within the biological transparency windows. The nanocomposite material comprises gold nanorods for light-to-heat conversion and neodymium (Nd3+)-based nanoparticles for local temperature monitoring. An inert spacer made of mesoporous silica provides a core-shell structure and ensures uniform separation between both functionalities to prevent photoluminescence quenching. By using an 808 nm laser as the source for both heating and photoluminescence excitation, we demonstrate a direct correlation between local temperature and near infrared Nd3+ emission intensities, thereby providing precise local temperature monitoring. Different levels of local heating were studied by varying the incident laser power, resulting in a maximum temperature increase of 47 °C detected with the nanothermometers. Albeit presented here as a proof of concept, this concept can be translated to the design of materials for photothermal therapy.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.4c05593
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“Investigating the potential effects of limestone and bitumen substrates on photocatalytic NOx degradation”. Abadeen AZU, Omranian SR, Abdellati Y, Ag KR, Verbruggen S, Vuye C, 1, 3 (2024). http://doi.org/10.1007/978-3-031-63588-5_1
Abstract: NOx emissions commonly emitted by vehicles, pose environmental and health challenges worldwide. Photocatalytic asphalt pavements, used in urban settings, are in close contact with these emissions. In this study, the contribution and role of asphalt mix components—stone and bitumen—were analyzed in the degradation process. The effectiveness of TiO2 coatings on limestone-bitumen composites of varying ratios (100%, 75%, 50%, 25%, and 0%) was assessed using X-ray diffraction analysis (XRD), Confocal Laser Scanning Microscopy (CLSM), Fourier-transform infrared spectroscopy (FTIR), and the modified ISO 22197-1:2016 standard for NO removal. XRD verified the presence of calcite in limestone. CLSM revealed surface modifications and coating morphology, FTIR verified successful TiO2 PF2 coating deposition and NOx degradation quantified the NOx degradation (%), NO degradation (%) and NO2 formation (%) during photocatalytic activity. It was evident that samples with a higher ratio of stone-to-bitumen exhibited an elevated NOx degradation, reaching up to 29.11% for NOx, 43.79% for NO, and 13.96% for NO2 formation. Conversely, samples with a lower stone-to-bitumen ratio recorded values as low as 8.93% for NOx degradation (%), 10.30% for NO degradation (%), and 0.95% for NO2 formation (%). These outcomes firmly establish the inhibitory effect of the bitumen substrate on NOx and NO degradation but a positive effect on NO2 formation.
Keywords: P1 Proceeding; Engineering sciences. Technology; Sustainable Pavements and Asphalt Research (SuPAR); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
DOI: 10.1007/978-3-031-63588-5_1
Additional Links: UA library record
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Finizola e Silva M, Cools J, Cools J, Van Passel S (2024) A systematic review identifying the drivers and barriers to the adoption of climate-smart agriculture by smallholder farmers in Africa. 1356335–14
Abstract: Climate change impact, food security concerns, and greenhouse gas emissions are pressuring agricultural production systems in developing countries. There is a need for a shift toward sustainable food systems. One of the concepts introduced to drive this shift is climate-smart agriculture (CSA), endorsed by international organizations to address multifaceted challenges. Despite widespread attention and support, the adoption of CSA among African farmers remains low. This systematic literature review aims to shed light on the factors influencing CSA adoption amongst African farmers. Within the articles identified as relevant, over 50 CSA practices and more than 40 factors influencing CSA adoption were distinguished. These influencing factors can be categorized as personal, farm- related, financial, environmental, and informational. The focus of this review is to identify and explain the overall impact (positive, negative, or mixed) of these factors on CSA adoption. Overall, many factors result in mixed effects, only some factors have an unambiguous positive or negative effect on CSA adoption. For instance, educational level emerges as a key personal factor, positively impacting CSA adoption, along with positive influences from farmers’ experience and farm size among farm-related factors. Financial factors reveal distinct patterns, with income from farming and access to credit positively influencing adoption, while off-farm income exhibits a negative effect. Environmental factors, though less researched, indicate positive impacts related to changes in rainfall patterns, temperature, and droughts. Lastly, informational factors consistently exhibit a positive effect on CSA adoption, with training, access to extension, group memberships, climate information, and CSA awareness playing crucial roles. These findings provide valuable insights for policymakers seeking to enhance CSA adoption in Africa, offering a nuanced understanding of the multifaceted dynamics at play.
Keywords: Administrative Services; A3 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
DOI: 10.3389/FREVC.2024.1356335
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“Influence of pH on urine nitrification : community shifts of ammonia-oxidizing bacteria and inhibition of nitrite-oxidizing bacteria”. Faust V, Vlaeminck SE, Ganigué, R, Udert KM, ACS ES&T engineering 4, 342 (2024). http://doi.org/10.1021/ACSESTENGG.3C00320
Abstract: Urine nitrification is pH-sensitive due to limited alkalinity and high residual ammonium concentrations. This study aimed to investigate how the pH affects nitrogen conversion and the microbial community of urine nitrification with a pH-based feeding strategy. First, kinetic parameters for NH3, HNO2, and NO2– limitation and inhibition were determined for nitrifiers from a urine nitrification reactor. The turning point for ammonia-oxidizing bacteria (AOB), i.e., the substrate concentration at which a further increase would lead to a decrease in activity due to inhibitory effects, was at an NH3 concentration of 12 mg-N L–1, which was reached only at pH values above 7. The total nitrite turning point for nitrite-oxidizing bacteria (NOB) was pH-dependent, e.g., 18 mg-N L–1 at pH 6.3. Second, four years of data from two 120 L reactors were analyzed, showing that stable nitrification with low nitrite was most likely between pH 5.8 and 6.7. And third, six 12 L urine nitrification reactors were operated at total nitrogen concentrations of 1300 and 3600 mg-N L–1 and pH values between 2.5 and 8.5. At pH 6, the AOB Nitrosomonas europaea was found, and the NOB belonged to the genus Nitrobacter. At pH 7, nitrite accumulated, and Nitrosomonas halophila was the dominant AOB. NOB were inhibited by HNO2 accumulation. At pH 8.5, the AOB Nitrosomonas stercoris became dominant, and NH3 inhibited NOB. Without influent, the pH dropped to 2.5 due to the growth of the acid-tolerant AOB “Candidatus Nitrosacidococcus urinae”. In conclusion, pH is a decisive process control parameter for urine nitrification by influencing the selection and kinetics of nitrifiers.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1021/ACSESTENGG.3C00320
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“Comparative analysis of tight-binding models for transition metal dichalcogenides”. Jorissen B, Covaci L, Partoens B, SciPost physics core 7, 004 (2024). http://doi.org/10.21468/SCIPOSTPHYSCORE.7.1.004
Abstract: We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing MoS2 as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
DOI: 10.21468/SCIPOSTPHYSCORE.7.1.004
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“Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination”. Shafiei M, Fazileh F, Peeters FM, Milošević, MV, SciPost Physics Core 7, 024 (2024). http://doi.org/10.21468/SCIPOSTPHYSCORE.7.2.024
Abstract: Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C = 1, integer C > 1, and C = 0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.21468/SCIPOSTPHYSCORE.7.2.024
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“Photoluminescence of germanium-vacancy centers in nanocrystalline diamond films : implications for quantum sensing applications”. Joy RM, Pobedinskas P, Bourgeois E, Chakraborty T, Goerlitz J, Herrmann D, Noel C, Heupel J, Jannis D, Gauquelin N, D'Haen J, Verbeeck J, Popov C, Houssiau L, Becher C, Nesladek M, Haenen K, ACS applied nano materials 7, 3873 (2024). http://doi.org/10.1021/ACSANM.3C05491
Abstract: Point defects in diamond, promising candidates for nanoscale pressure- and temperature-sensing applications, are potentially scalable in polycrystalline diamond fabricated using the microwave plasma-enhanced chemical vapor deposition (MW PE CVD) technique. However, this approach introduces residual stress in the diamond films, leading to variations in the characteristic zero phonon line (ZPL) of the point defect in diamond. Here, we report the effect of residual stress on germanium-vacancy (GeV) centers in MW PE CVD nanocrystalline diamond (NCD) films fabricated using single crystal Ge as the substrate and solid dopant source. GeV ensemble formation indicated by the zero phonon line (ZPL) at similar to 602 nm is confirmed by room temperature (RT) photoluminescence (PL) measurements. PL mapping results show spatial nonuniformity in GeV formation along with other defects, including silicon-vacancy centers in the diamond films. The residual stress in NCD results in shifts in the PL peak positions. By estimating a stress shift coefficient of (2.9 +/- 0.9) nm/GPa, the GeV PL peak position in the NCD film is determined to be between 598.7 and 603.2 nm. A larger ground state splitting due to the strain on a GeV-incorporated NCD pillar at a low temperature (10 K) is also reported. We also report the observation of intense ZPLs at RT that in some cases could be related to low Ge concentration and the surrounding crystalline environment. In addition, we also observe thicker microcrystalline diamond (MCD) films delaminate from the Ge substrate due to film residual stress and graphitic phase at the diamond/Ge substrate interface (confirmed by electron energy loss spectroscopy). Using this approach, a free-standing color center incorporated MCD film with dimensions up to 1 x 1 cm(2) is fabricated. Qualitative analysis using time-of-flight secondary ion mass spectroscopy reveals the presence of impurities, including Ge and silicon, in the MCD film. Our experimental results will provide insights into the scalability of GeV fabrication using the MW PE CVD technique and effectively implement NCD-based nanoscale-sensing applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 5.9
DOI: 10.1021/ACSANM.3C05491
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“Synergy or Antagonism? Exploring the Interplay of SnO2and an N-OMC Carbon Capture Medium for the Electrochemical CO2Reduction toward Formate”. Van Daele K, Balalta D, Hoekx S, Jacops R, Daems N, Altantzis T, Pant D, Breugelmans T, ACS Applied Energy Materials 7, 5517 (2024). http://doi.org/10.1021/acsaem.4c00994
Abstract: Closing the anthropogenic carbon cycle by means of the sustainable electrochemical CO2 reduction (eCO2R) toward formate (FA) is a promising strategy for CO2 abatement, clearing the path toward a carbon neutral future. Currently, three possible reaction pathways have been identified for the eCO2R toward FA, all of which are initiated by the adsorption of CO2 on the electrocatalyst’s surface. Therefore, a possible strategy to enhance the availability of CO2 near the active sites is to combine an active electrocatalyst material (here, SnO2) with a known carbon capture medium (here, nitrogen-doped ordered mesoporous carbon (N-OMC)). SnO2 was introduced in situ during the N-OMC synthesis, yielding SnO2-N-OMCs. We approached the state of the art for Sn-based N-doped carbon electrocatalysts in terms of performance under industrially relevant currents with an average FEFA of 59% for SnO2-N-OMC (6) and 61% for SnO2-N-OMC (2). Moreover, the SnO2-N-OMC electrocatalysts require a low overpotential, courtesy of the N-OMC support, compared to the state of the art, for the selective conversion of CO2 toward FA at the industrially relevant current density of 100 mA cm–2. Additionally, the 24 h stability of the best performing SnO2-N-OMC electrocatalysts is explored, and pulverization/agglomeration and in situ SnO2 reduction are identified as major degradation pathways, allowing future research to be steered more accurately toward more stable Sn-based electrocatalysts for the eCO2R toward FA. An optimal combination of both the SnO2 species and the N-OMC carbon capture medium could result in a synergistic effect, especially when utilization of the N-OMC support material is optimized to morphologically stabilize the SnO2 active species.
Keywords: A1 Journal Article; nitrogen-doped ordered mesoporous carbon, SnO2, degradation pathways, electrochemical CO2 reduction, formate; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 6.4
DOI: 10.1021/acsaem.4c00994
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“Atomically dispersed ruthenium hydride on beta zeolite as catalysts for the isomerization of muconates”. Khalil I, Rigamonti MG, Janssens K, Bugaev A, Arenas Esteban D, Robijns S, Donckels T, Beydokhti MT, Bals S, De Vos D, Dusselier M, Nature Catalysis 7, 921 (2024). http://doi.org/10.1038/S41929-024-01205-5
Abstract: Searching for sustainable polymers requires access to biomass-based monomers. In that sense, glucose-derived cis,cis-muconic acid stands as a high-potential intermediate. However, to unlock its potential, an isomerization to the value-added trans,trans-isomer, trans,trans-muconic acid, is required. Here we develop atomically dispersed low-loaded Ru on beta zeolite catalysts that produce trans,trans-muconate in ethanol with total conversion (to equilibrium) and a selectivity of >95%. We reach very high turnovers per Ru and productivity rates of 427 mM h(-1) (similar to 85 g l(-1) h(-1)), surpassing the bio-based cis,cis-muconic acid production rates by an order of magnitude. By coupling isomerization to Diels-Alder cycloaddition, terephthalate intermediates are produced in around 90% yields, circumventing the isomer equilibrium. Isomerization is promoted by Ru hydride species where the hydrides are generated from the alcohol solvent, as evidenced by Fourier transform infrared spectroscopy. Beyond isomerization, the Ru-zeolite and its hydride-forming capacity could be of use as a heterogeneous catalyst for other hydride chemistries, demonstrated by a successful hydride transfer hydrogenation.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 37.8
DOI: 10.1038/S41929-024-01205-5
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“Toward the rational design of Cu electrocatalysts for improved performance of the NO3RR”. Hoekx S, Daems N, Arenas Esteban D, Bals S, Breugelmans T, ACS applied energy materials 7, 3761 (2024). http://doi.org/10.1021/ACSAEM.3C03207
Abstract: Cu is one of the most promising materials as an electrocatalyst for the nitrate reduction reaction (NO3RR) to ammonia, a reaction that can simultaneously remove nitrates from wastewater and produce ammonia, a high-value commodity chemical. However, a rational approach to catalyst design is lacking, limiting efficient catalyst optimization. In this work, we propose a way to synthesize monodisperse, polycrystalline Cu NPs with small variances in size by changing the carbon chain length of the phosphonic acid-based ligand. Cu NPs with 8.3, 10.0, and 11.9 nm diameters are successfully synthesized, and high-resolution electron microscopy and tomography are used to characterize these NPs in depth. By isolating Cu NP size as a parameter, we can unequivocally establish its effect on electrochemical performance for the NO3RR to ammonia under optimal operating conditions for the catalyst (0.1 M KOH electrolyte at -1.25 V vs RHE, as established in the first phase). The smallest Cu NPs (8.3 nm with a TDPA ligand) perform best, achieving Faradaic efficiencies (FEs) of 85.4% and absolute current densities of similar to 250 mA cm(-2), with increasing current densities and constant FEs as the particle size decreases. To allow for a rational approach to Cu-based catalyst design from a stability perspective, this work completed a first study of the main degradation pathway that the Cu NPs undergo during NO3RR. High-resolution electron microscopy and tomography are used to characterize the particles at various stages of the reaction. The NPs undergo agglomeration, pulverization, and particle detachment due to the reaction, starting at a particle size of 8.3 nm and progressively getting smaller, but leveling off, until a NP size of 2.6 nm is reached after 2 h of electrolysis. This decrease in NP size goes paired with a decrease in FE from 83% after the first 15 min to 74% after 2 h at -0.75 V vs RHE, despite the increase in active surface area. These insights into the most prominent degradation mechanisms allow for rational adjustments to future catalysts to combat these changes; for example, by embedding NPs in a tailored support, morphological degradation could be impeded. Therefore, these insights allow for a rational approach to the improvement of the stability of Cu-based catalysts for the NO3RR, a very important but often an overlooked aspect of catalyst design.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 6.4
DOI: 10.1021/ACSAEM.3C03207
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“Competition of disorder and electron-phonon coupling in 2H-TaSe2-xSx (0≤x≤2) as evidenced by Raman spectroscopy”. Blagojević, J, Mijin SD, Bekaert J, Opačić, M, Liu Y, Milošević, MV, Petrović, C, Popović, ZV, Lazarević, N, Physical review materials 8, 024004 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.024004
Abstract: The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.024004
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“Electron-phonon coupling and thermal conductivity of MAB compounds”. Kocabas T, Samanta B, Barboza E da S, Sevik C, Milošević, MV, Çakir D, Physical review materials 8, 055002 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.055002
Abstract: We investigated the electron-phonon ( e -ph ) coupling and vibrational thermal conductivity in the representative MAB compounds, namely MoAlB, WAlB, Tc 2 AlB 2 , and Cr 2 AlB 2 . The spectral distribution functions of e -ph interaction, obtained through ab initio linear-response calculations, reveal that the electron-phonon coupling values range from low (0.15) to moderate (0.58). With such e -ph coupling, out of the considered compounds, only Tc 2 AlB 2 exhibits a superconducting transition, at 4 K. We further evaluated the thermal conductivity and associated properties like scattering rates, obtained using ab initio and other methodologies. The latter included the iterative solution of the Peierls-Boltzmann transport equation, using HIPHIVE package for advanced optimization and machine learning techniques, and employing maximum likelihood estimation to approximate scattering rates from a limited set of scattering processes. We found that these methods yield nearly identical predictions for thermal conductivity values, with a significant decrease in the computational cost compared to the first-principles methods. We examined interactions arising from both three-phonon (3 ph ) and four -phonon (4 ph ) scattering processes. The 4 ph interactions demonstrated a smaller yet significant impact on the overall vibrational thermal conductivity, most notably in Tc 2 AlB 2 . Our findings indicate that Cr 2 AlB 2 has the highest thermal conductivity across all considered crystal directions, with the thermal conductivity being spatially anisotropic, most pronouncedly in Tc 2 AlB 2 . Finally, we show that empirical expressions based on Slack models are well suited for screening the thermal conductivity properties of MAB phases, and can be employed to establish upper and lower limits of their thermal conductivity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.055002
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“First-principles exploration of superconductivity in intercalated bilayer borophene phases”. Šoškić, BN, Bekaert J, Sevik C, Šljivančanin Ž, Milošević, MV, Physical review materials 8, 064803 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.064803
Abstract: We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg calculations. We show that the superconducting properties are primarily governed by the interplay between the out-of-plane (????????) boron states and the partially occupied in-plane (????+????????,????) bonding states at the Fermi level. Our Eliashberg calculations indicate that intercalation with alkaline-earth-metal elements leads to the highest superconducting critical temperatures (????????). Specifically, Be in ????4, Mg in ????3, and Ca in the kagome bilayer borophene demonstrate superior performance with ???????? reaching up to 58 K. Our study therefore reveals that intercalated bilayer borophene phases are not only more resilient to chemical deterioration, but also harbor enhanced ???????? values compared to their monolayer counterparts, underscoring their substantial potential for the development of boron-based two-dimensional superconductors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.064803
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“Imaging the suppression of ferromagnetism in LaMnO₃, by metallic overlayers”. Folkers B, Jansen T, Roskamp TJ, Reith P, Timmermans A, Jannis D, Gauquelin N, Verbeeck J, Hilgenkamp H, Rosario CMM, Physical review materials 8, 054408 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.054408
Abstract: LaMnO 3 (LMO) thin films epitaxially grown on SrTiO 3 (STO) usually exhibit ferromagnetism above a critical layer thickness. We report the use of scanning SQUID microscopy (SSM) to study the suppression of the ferromagnetism in STO / LMO / metal structures. By partially covering the LMO surface with a metallic layer, both covered and uncovered LMO regions can be studied simultaneously. While Au does not significantly influence the ferromagnetic order of the underlying LMO film, a thin Ti layer induces a strong suppression of the ferromagnetism, over tens of nanometers, which increases with time on a timescale of days. Detailed electron energy loss spectroscopy analysis of the Ti-LaMnO 3 interface reveals the presence of Mn 2 + and an evolution of the Ti valence state from Ti 0 to Ti 4 + over approximately 5 nm. Furthermore, we demonstrate that by patterning Ti / Au overlayers, we can locally suppress the ferromagnetism and define ferromagnetic structures down to sub -micrometer scales.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.054408
Additional Links: UA library record; WoS full record
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“Multiferroic ScLaX₂, (X = P, As, and Sb) monolayers : bidirectional negative Poisson's ratio effects and phase transformations driven by rare-earth (main-group) elements”. Tian X, Xie X, Li J, Kong X, Gong W-J, Peeters FM, Li L, Physical review materials 8, 084407 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.084407
Abstract: The combination of auxetic property, ferroelasticity, and ferroelectricity in two-dimensional materials offers new avenues for next-generation multifunctional devices. However, two-dimensional materials that simultaneously exhibit those properties are rarely reported. Here, we present a class of two-dimensional Janus-like structures ScLaX2 X 2 (X X = P, As, and Sb) with a rectangular lattice based on first-principles calculations. We predict that those ScLaX2 X 2 monolayers are stable semiconductors with both intrinsic in-plane and out-of-plane auxetic properties, showing a bidirectional negative Poisson's ratio effect. The value of the out-of-plane negative Poisson's ratio effect can reach – 2.28 /- 3.06 /- 3.89. By applying uniaxial strain engineering, two transition paths can be found, including the VA main group element path and the rare-earth metal element path, corresponding to the ferroelastic and the multiferroic (ferroelastic and ferroelectric) phase transition, respectively. For the ScLaSb2 2 monolayer, the external force field can not only control the ferroelastic phase transition, but it can also lead to the reversal of the out-of-plane polarization, exhibiting potential multiferroicity. The coupling between the bidirectional negative Poisson's ratio effect and multiferroicity makes the ScLaX2 X 2 monolayers promising for future device applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.084407
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“Optical properties of metallic MXene multilayers through advanced first-principles calculations”. Kandemir Z, D'Amico P, Sesti G, Cardoso C, Milošević, MV, Sevik C, Physical review materials 8, 075201 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.075201
Abstract: Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an ab initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the GW corrections are particularly important in regions of the band structure where d and p states hybridize. For some systems, we show that GW corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, GW and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.075201
Additional Links: UA library record; WoS full record
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“Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides”. Gonzalez-Garcia A, Bacaksiz C, Frauenheim T, Milošević, MV, Physical review materials 8, 064001 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.064001
Abstract: We detail the magnetic properties of monolayer CrX2 and its Janus counterparts CrXY (X, Y = S, Se, Te, with X not equal Y) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.064001
Additional Links: UA library record; WoS full record
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“Tuning the quantum phase transition of an ultrathin magnetic topological insulator”. Shafiei M, Fazileh F, Peeters FM, Milošević, MV, Physical review materials 8, 074201 (2024). http://doi.org/10.1103/PHYSREVMATERIALS.8.074201
Abstract: We explore the effect of thickness, magnetization direction, strain, and gating on the topological quantum phase transition of a thin-film magnetic topological insulator. Reducing the film thickness to the ultrathin regime couples the edge states on the two surfaces, opening a gap known as the hybridization gap, and causing a phase transition from a topological insulator to a normal insulator (NI). An out-of-plane/in-plane magnetization of size proportional to the hybridization gap triggers a phase transition from a normal insulator state to a quantum anomalous Hall (QAH)/semimetal state. A magnetization tilt by angle 0 from the out-of-plane axis influences the topological phase transition in a way that for sufficiently large 0, no phase transition from NI to QAH can be observed regardless of the sample thickness or magnetization, and for 0 close to pi /2 the system transits to a semimetal phase. Furthermore, we demonstrate that compressive/tensile strain can be used to decrease/increase the magnetization threshold for the topological phase transition. Finally, we reveal the effect of a vertical potential acting on the film, be it due to the substrate or applied gating, which breaks inversion symmetry and raises the magnetization threshold for the transition from NI to QAH state.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1103/PHYSREVMATERIALS.8.074201
Additional Links: UA library record; WoS full record
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“Listen to the radio and go on field trips : a study on farmers' attributes to opt for extension methods in Northwest Ethiopia”. Gebremariam YA, Dessein J, Wondimagegnhu BA, Breusers M, Lenaerts L, Adgo E, Van Passel S, Minale AS, Frankl A, AIMS Agriculture and Food 9, 3 (2024). http://doi.org/10.3934/AGRFOOD.2024002
Abstract: Extension professionals are expected to help disseminate agricultural technologies, information, knowledge and skills to farmers. In order to develop valuable and long-lasting extension services, it is essential to understand the methods of extension that farmers find most beneficial. This understanding helps adopt improved practices, overcome barriers, provide targeted interventions and continuously improve agricultural extension programs. Thus, assessing factors affecting farmers' choice of agricultural extension methods is essential for developing extension methods that comply with farmers' needs and socio-economic conditions. Therefore, we analyzed the factors affecting farmers' preferences in extension methods, using cross-sectional data collected from 300 households in two sample districts and 16 Kebelles in Ethiopia between September 2019 and March 2020. Four extension methods, including training, demonstration, office visits and phone calls were considered as outcome variables. We fitted a multivariate probit model to estimate the factors that influence farmers' choice of extension methods. The results of the study showed that the number of dependents in the household head, formal education and membership of Idir (an informal insurance program a community or group runs to meet emergencies) were negatively associated with farmers' choices to participate in different extension methods compared to no extension. On the other hand, the sex of the household head, farm experience, participation in non-farm activities, monetary loan access, owning a mobile phone, radio access and membership of cooperatives were found to have a statistically significant positive impact on farmers' choices of extension methods. Based on these findings, the government and the concerned stakeholders should take farmers' socio-economic and institutional traits into account when selecting and commissioning agricultural extension methods. This could help to develop contextually relevant extension strategies that are more likely to be chosen and appreciated by farmers. Furthermore, such strategies can aid policymakers in designing extension programs that cater to farmers' needs and concerns. In conclusion, farmers' socio-economic and institutional affiliation should be taken into consideration when selecting agricultural extension methods.
Keywords: A1 Journal article; Pharmacology. Therapy; Engineering Management (ENM)
Impact Factor: 1.8
DOI: 10.3934/AGRFOOD.2024002
Additional Links: UA library record; WoS full record
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“Phthalocyanine adsorbed on monolayer CrI₃, : tailoring their magnetic properties”. Bacaksiz C, Fyta M, ACS Omega 9, 34589 (2024). http://doi.org/10.1021/ACSOMEGA.4C02708
Abstract: Metallo-phthalocyanines molecules, especially ironphthalocyanines (Fe-Pc), are often examined due to their rich chemical, magnetic, and optoelectronic features. Due to these, Fe-Pc molecules are promising for applications in gas sensors, field-effect transistors, organic LEDs, and data storage. Motivated by this potential, this study investigates Fe-Pc molecules adsorbed on a magnetic monolayer, CrI3. Using quantum-mechanical simulations, the aim of this work was to find pathways to selectively tune and engineer the magnetic and electronic properties of the molecules when they form hybrid complexes. The results quantitatively underline how adsorption alters the magnetic properties of the Fe-Pc molecules. Interestingly, the analysis points to changes in the molecular magnetic anisotropy when comparing the magnetic moment of the isolated molecule to that of the molecule/monolayer complex formed after adsorption. The presence of iodine vacancies was shown to enhance the magnetic interactions between the iron of the Fe-Pc molecule and the chromium of the monolayer. Our findings suggest ways to control oxygen capture-release properties through material choice and defect creation. Insights into the stability and charge density depletion on the molecule provide critical information for selective tuning of the magnetic properties and engineering of the functionalities of these molecule/material complexes.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.1
DOI: 10.1021/ACSOMEGA.4C02708
Additional Links: UA library record; WoS full record
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“Deep convolutional neural networks to restore single-shot electron microscopy images”. Lobato I, Friedrich T, Van Aert S, N P J Computational Materials 10, 10 (2024). http://doi.org/10.1038/s41524-023-01188-0
Abstract: Advanced electron microscopy techniques, including scanning electron microscopes (SEM), scanning transmission electron microscopes (STEM), and transmission electron microscopes (TEM), have revolutionized imaging capabilities. However, achieving high-quality experimental images remains a challenge due to various distortions stemming from the instrumentation and external factors. These distortions, introduced at different stages of imaging, hinder the extraction of reliable quantitative insights. In this paper, we will discuss the main sources of distortion in TEM and S(T)EM images, develop models to describe them, and propose a method to correct these distortions using a convolutional neural network. We validate the effectiveness of our method on a range of simulated and experimental images, demonstrating its ability to significantly enhance the signal-to-noise ratio. This improvement leads to a more reliable extraction of quantitative structural information from the images. In summary, our findings offer a robust framework to enhance the quality of electron microscopy images, which in turn supports progress in structural analysis and quantification in materials science and biology.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1038/s41524-023-01188-0
Additional Links: UA library record; WoS full record; WoS citing articles
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“Whole transcriptome analysis highlights nutrient limitation of nitrogen cycle bacteria in simulated microgravity”. Verbeelen T, Fernandez CA, Nguyen TH, Gupta S, Aarts R, Tabury K, Leroy B, Wattiez R, Vlaeminck SE, Leys N, Ganigué, R, Mastroleo F, NPJ microgravity 10, 3 (2024). http://doi.org/10.1038/S41526-024-00345-Z
Abstract: Regenerative life support systems (RLSS) will play a vital role in achieving self-sufficiency during long-distance space travel. Urine conversion into a liquid nitrate-based fertilizer is a key process in most RLSS. This study describes the effects of simulated microgravity (SMG) on Comamonas testosteroni, Nitrosomonas europaea, Nitrobacter winogradskyi and a tripartite culture of the three, in the context of nitrogen recovery for the Micro-Ecological Life Support System Alternative (MELiSSA). Rotary cell culture systems (RCCS) and random positioning machines (RPM) were used as SMG analogues. The transcriptional responses of the cultures were elucidated. For CO2-producing C. testosteroni and the tripartite culture, a PermaLifeTM PL-70 cell culture bag mounted on an in-house 3D-printed holder was applied to eliminate air bubble formation during SMG cultivation. Gene expression changes indicated that the fluid dynamics in SMG caused nutrient and O2 limitation. Genes involved in urea hydrolysis and nitrification were minimally affected, while denitrification-related gene expression was increased. The findings highlight potential challenges for nitrogen recovery in space.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1038/S41526-024-00345-Z
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“Soil warming increases the number of growing bacterial taxa but not their growth rates”. Metze D, Schnecker J, Le Noir de Carlan C, Bhattarai B, Verbruggen E, Ostonen I, Janssens IA, Sigurdsson BD, Hausmann B, Kaiser C, Richter A, Science Advances 10, eadk6295 (2024). http://doi.org/10.1126/SCIADV.ADK6295
Abstract: Soil microorganisms control the fate of soil organic carbon. Warming may accelerate their activities putting large carbon stocks at risk of decomposition. Existing knowledge about microbial responses to warming is based on community-level measurements, leaving the underlying mechanisms unexplored and hindering predictions. In a long-term soil warming experiment in a Subarctic grassland, we investigated how active populations of bacteria and archaea responded to elevated soil temperatures (+6°C) and the influence of plant roots, by measuring taxon-specific growth rates using quantitative stable isotope probing and 18 O water vapor equilibration. Contrary to prior assumptions, increased community growth was associated with a greater number of active bacterial taxa rather than generally faster-growing populations. We also found that root presence enhanced bacterial growth at ambient temperatures but not at elevated temperatures, indicating a shift in plant-microbe interactions. Our results, thus, reveal a mechanism of how soil bacteria respond to warming that cannot be inferred from community-level measurements.
Keywords: A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
Impact Factor: 13.6
DOI: 10.1126/SCIADV.ADK6295
Additional Links: UA library record
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“Single-shot tomography of discrete dynamic objects”. Kadu A, Lucka F, Batenburg KJ, IEEE transactions on computational imaging 10, 941 (2024). http://doi.org/10.1109/TCI.2024.3414320
Abstract: This paper presents a novel method for the reconstruction of high-resolution temporal images in dynamic tomographic imaging, particularly for discrete objects with smooth boundaries that vary over time. Addressing the challenge of limited measurements per time point, we propose a technique that incorporates spatial and temporal information of the dynamic objects. Our method uses the explicit assumption of homogeneous attenuation values of discrete objects. We achieve this computationally through the application of the level-set method for image segmentation and the representation of motion via a sinusoidal basis. The result is a computationally efficient and easily optimizable variational framework that enables the reconstruction of high-quality 2D or 3D image sequences with a single projection per frame. Compared to variational regularization-based methods using similar image models, our approach demonstrates superior performance on both synthetic and pseudo-dynamic real X-ray tomography datasets. The implications of this research extend to improved visualization and analysis of dynamic processes in tomographic imaging, finding potential applications in diverse scientific and industrial domains. The supporting data and code are provided.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 5.4
DOI: 10.1109/TCI.2024.3414320
Additional Links: UA library record; WoS full record; WoS full record
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“Characterization of regulated cancer cell death pathways induced by the different modalities of non-thermal plasma treatment”. Biscop E, Baroen J, De Backer J, Vanden Berghe W, Smits E, Bogaerts A, Lin A, Cell Death Discovery 10, 416 (2024). http://doi.org/10.1038/s41420-024-02178-x
Abstract: Non-thermal plasma (NTP) has shown promising anti-cancer effects, but there is still limited knowledge about the underlying cell death mechanisms induced by NTP and inherent differences between NTP treatment modalities. This study aimed to investigate four major regulated cell death (RCD) pathways, namely apoptosis, pyroptosis, necroptosis, and ferroptosis, in melanoma cancer cells following NTP treatment, and to provide an overview of molecular mechanistic differences between direct and indirect NTP treatment modalities. To discriminate which cell death pathways were triggered after treatment, specific inhibitors of apoptosis, pyroptosis, necroptosis, and ferroptosis were evaluated. RCD-specific molecular pathways were further investigated to validate the findings with inhibitors. Both direct and indirect NTP treatment increased caspase 3/7 and annexin V expression, indicative of apoptosis, as well as lipid peroxidation, characteristic of ferroptosis. Pyroptosis, on the other hand, was only induced by direct NTP treatment, evidenced by increased caspase 1 activity, whereas necroptosis was stimulated in a cell line-dependent manner. These findings highlight the molecular differences and implications of direct and indirect NTP treatment for cancer therapy. Altogether, activation of multiple cell death pathways offers advantages in minimizing treatment resistance and enhancing therapeutic efficacy, particularly in a combination setting. Understanding the mechanisms underlying NTP-induced RCD will enable the development of strategic combination therapies targeting multiple pathways to achieve cancer lethality.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
DOI: 10.1038/s41420-024-02178-x
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“Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes”. Yorulmaz U, Šabani D, Sevik C, Milošević, MV, 2D materials 11, 035013 (2024). http://doi.org/10.1088/2053-1583/AD3E08
Abstract: Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 5.5
DOI: 10.1088/2053-1583/AD3E08
Additional Links: UA library record; WoS full record
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