“More persistent weather causes a pronounced soil microbial legacy but does not impact subsequent plant communities”. Li L, Lin Q, Nijs I, De Boeck H, Beemster GTS, Asard H, Verbruggen E, The science of the total environment 903, 166570 (2023). http://doi.org/10.1016/J.SCITOTENV.2023.166570
Abstract: A soil history of exposure to extreme weather may impact future plant growth and microbial community assembly. Currently, little is known about whether and how previous precipitation regime (PR)-induced changes in soil microbial communities influence plant and soil microbial community responses to a subsequent PR. We exposed grassland mesocosms to either an ambient PR (1 day wet-dry alternation) or a persistent PR (30 days consecutive wet-dry alternation) for one year. This conditioned soil was then inoculated as a 10 % fraction into 90 % sterilized “native” soil, after which new plant communities were established and subjected to either the ambient or persistent PR for 60 days. We assessed whether past persistent weather-induced changes in soil microbial community composition affect soil microbial and plant community responses to subsequent weather persistence. The historical regimes caused enduring effects on fungal communities and only temporary effects on bacterial communities, but did not trigger soil microbial legacy effects on plant productivity when exposed to either current PR. This study provides experimental evidence for soil legacy of climate persistence on grassland ecosystems in response to subsequent climate persistence, helping to understand and predict the influences of future climate change on soil biota.
Keywords: A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Plant and Ecosystems (PLECO) – Ecology in a time of change
Impact Factor: 9.8
DOI: 10.1016/J.SCITOTENV.2023.166570
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“NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts”. Meng S, Li S, Sun S, Bogaerts A, Liu Y, Yi Y, Chemical engineering science 283, 119449 (2024). http://doi.org/10.1016/j.ces.2023.119449
Abstract: Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical
reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty
about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we
explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo-
Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that
the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst
outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two
catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature
program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing
NH3 decomposition performance.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.7
DOI: 10.1016/j.ces.2023.119449
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“Heterogeneous Pt-catalyzed transfer dehydrogenation of long-chain alkanes with ethylene”. de la Croix T, Claes N, Eyley S, Thielemans W, Bals S, De Vos D, Catalysis Science &, Technology (2023). http://doi.org/10.1039/D3CY00370A
Abstract: The dehydrogenation of long-chain alkanes to olefins and alkylaromatics is a challenging endothermic reaction, typically requiring harsh conditions which can lead to low selectivity and coking. More favorable thermodynamics can be achieved by using a hydrogen acceptor, such as ethylene. In this work, the potential of heterogeneous platinum catalysts for the transfer dehydrogenation of long-chain alkanes is investigated, using ethylene as a convenient hydrogen acceptor. Pt/C and Pt–Sn/C catalysts were prepared<italic>via</italic>a simple polyol method and characterized with CO pulse chemisorption, HAADF-STEM, and EDX measurements. Conversion of ethylene was monitored<italic>via</italic>gas-phase FTIR, and distribution of liquid products was analyzed<italic>via</italic>GC-FID, GC-MS, and 1H-NMR. Compared to unpromoted Pt/C, Sn-promoted catalysts show lower initial reaction rates, but better resistance to catalyst deactivation, while increasing selectivity towards alkylaromatics. Both reaction products and ethylene were found to inhibit the reaction significantly. At 250 °C for 22 h, TON up to 28 and 86 mol per mol Pt were obtained for Pt/C and PtSn<sub>2</sub>/C, respectively, with olefin selectivities of 94% and 53%. The remaining products were mainly unbranched alkylaromatics. These findings show the potential of simple heterogeneous catalysts in alkane transfer dehydrogenation, for the preparation of valuable olefins and alkylaromatics, or as an essential step in various tandem reactions.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 5
DOI: 10.1039/D3CY00370A
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“The influence of plant species, leaf morphology, height and season on PM capture efficiency in living wall systems”. Koch K, Wuyts K, Denys S, Samson R, The science of the total environment 905, 167808 (2023). http://doi.org/10.1016/J.SCITOTENV.2023.167808
Abstract: Green infrastructure (GI) is already known to be a suitable way to enhance air quality in urban environments. Living wall systems (LWS) can be implemented in locations where other forms of GI, such as trees or hedges, are not suitable. However, much debate remains about the variables that influence their particulate matter (PM) accumulation efficiency. This study attempts to clarify which plant species are relatively the most efficient in capturing PM and which traits are decisive when it comes to the implementation of a LWS. We investigated 11 plant species commonly used on living walls, located close to train tracks and roads. PM accumulation on leaves was quantified by magnetic analysis (Saturation Isothermal Remanent Magnetization (SIRM)). Several leaf morphological variables that could potentially influence PM capture were assessed, as well as the Wall Leaf Area Index. A wide range in SIRM values (2.74–417 μA) was found between all species. Differences in SIRM could be attributed to one of the morphological parameters, namely SLA (specific leaf area). This suggest that by just assessing SLA, one can estimate the PM capture efficiency of a plant species, which is extremely interesting for urban greeners. Regarding temporal variation, some species accumulated PM over the growing season, while others actually decreased in PM levels. This decrease can be attributed to rapid leaf expansion and variations in meteorology. Correct assessment of leaf age is important here; we suggest individual labeling of leaves for further studies. Highest SIRM values were found close to ground level. This suggests that, when traffic is the main pollution source, it is most effective when LWS are applied at ground level. We conclude that LWS can act as local sinks for PM, provided that species are selected correctly and systems are applied according to the state of the art.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.8
DOI: 10.1016/J.SCITOTENV.2023.167808
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“An extensive multisensor hyperspectral benchmark datasets of intimate mixtures of mineral powders”. Koirala B, Rasti B, Bnoulkacem Z, De Lima Ribeiro A, Madriz Y, Herrmann E, Gestels A, De Kerf T, Janssens K, Steenackers G, Gloaguen R, Scheunders P, IEEE International Geoscience and Remote Sensing Symposium proceedings
T2 –, IGARSS 2023 –, 2023 IEEE International Geoscience and Remote Sensing Symposium, 16-21 July 2023, Pasadena, CA, USA , 5890 (2023). http://doi.org/10.1109/IGARSS52108.2023.10281467
Abstract: Since many materials behave as heterogeneous intimate mixtures with which each photon interacts differently, the relationship between spectral reflectance and material composition is very complex. Quantitative validation of spectral unmixing algorithms requires high-quality ground truth fractional abundance data, which are very difficult to obtain.In this work, we generated a comprehensive hyperspectral dataset of intimate mineral powder mixtures by homogeneously mixing five different clay powders (Kaolin, Roof clay, Red clay, mixed clay, and Calcium hydroxide). In total 325 samples were prepared. Among the 325 samples, 60 mixtures were binary, 150 were ternary, 100 were quaternary, and 15 were quinary. For each mixture (and pure clay powder), reflectance spectra are acquired by 13 different sensors, with a broad wavelength range between the visible and the long-wavelength infrared regions (i.e., between 350 nm and 15385 nm) and with a large variation in sensor types, platforms, and acquisition conditions. We will make this dataset public, to be used by the community for the validation of nonlinear unmixing methodologies (https://github.com/VisionlabUA/Multisensor_datasets)
Keywords: P1 Proceeding; Economics; Vision lab; Antwerp X-ray Imaging and Spectroscopy (AXIS)
DOI: 10.1109/IGARSS52108.2023.10281467
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“Chlorinated phosphorene for energy application”. Hassani N, Yagmurcukardes M, Peeters FM, Neek-Amal M, Computational materials science 231, 112625 (2024). http://doi.org/10.1016/J.COMMATSCI.2023.112625
Abstract: The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
Times cited: 2
DOI: 10.1016/J.COMMATSCI.2023.112625
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“Recurrent multi-stressor floc treatments with sulphide and free ammonia enabled mainstream partial nitritation/anammox”. Van Tendeloo M, Baptista MC, Van Winckel T, Vlaeminck SE, The science of the total environment 912, 169449 (2024). http://doi.org/10.1016/J.SCITOTENV.2023.169449
Abstract: Selective suppression of nitrite-oxidising bacteria (NOB) over aerobic and anoxic ammonium-oxidising bacteria (AerAOB and AnAOB) remains a major challenge for mainstream partial nitritation/anammox implementation, a resource-efficient nitrogen removal pathway. A unique multi-stressor floc treatment was therefore designed and validated for the first time under lab-scale conditions while staying true to full-scale design principles. Two hybrid (suspended + biofilm growth) reactors were operated continuously at 20.2 ± 0.6 °C. Recurrent multi-stressor floc treatments were applied, consisting of a sulphide-spiked deoxygenated starvation followed by a free ammonia shock. A good microbial activity balance with high AnAOB (71 ± 21 mg N L−1 d−1) and low NOB (4 ± 17 % of AerAOB) activity was achieved by combining multiple operational strategies: recurrent multi-stressor floc treatments, hybrid sludge (flocs & biofilm), short floc age control, intermittent aeration, and residual ammonium control. The multi-stressor treatment was shown to be the most important control tool and should be continuously applied to maintain this balance. Excessive NOB growth on the biofilm was avoided despite only treating the flocs to safeguard the AnAOB activity on the biofilm. Additionally, no signs of NOB adaptation were observed over 142 days. Elevated effluent ammonium concentrations (25 ± 6 mg N L−1) limited the TN removal efficiency to 39 ± 9 %, complicating a future full-scale implementation. Operating at higher sludge concentrations or reducing the volumetric loading rate could overcome this issue. The obtained results ease the implementation of mainstream PN/A by providing and additional control tool to steer the microbial activity with the multi-stressor treatment, thus advancing the concept of energy neutrality in sewage treatment plants.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.8
DOI: 10.1016/J.SCITOTENV.2023.169449
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““Branched&rdquo, structural transformation of the L12-Al3Zr phase manipulated by Cu substitution/segregation in the Al-Cu-Zr alloy system”. Ding L, Zhao M, Ehlers FJH, Jia Z, Zhang Z, Weng Y, Schryvers D, Liu Q, Idrissi H, Journal of materials science &, technology 185, 186 (2024). http://doi.org/10.1016/j.jmst.2023.11.015
Abstract: The effect of Cu on the evolution of the Al3Zr phase in an Al-Cu-Zr cast alloy during solution treatment at 500 °C has been thoroughly studied by combining atomic resolution high-angle annular dark-field scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy and first-principles cal- culations. The heat treatment initially produces a pure L12-Al3Zr microstructure, allowing for about 13 % Cu to be incorporated in the dispersoid. Cu incorporation increases the energy barrier for anti-phase boundary (APB) activation, thus stabilizing the L12 structure. Additional heating leads to a Cu-induced “branched”path for the L12 structural transformation, with the latter process accelerated once the first APB has been created. Cu atoms may either (i) be repelled by the APBs, promoting the transformation to a Cu-poor D023 phase, or (ii) they may segregate at one Al-Zr layer adjacent to the APB, promoting a transformation to a new thermodynamically favored phase, Al4CuZr, formed when these segregation layers are periodically arranged. Theoretical studies suggest that the branching of the L12 transformation path is linked to the speed at which an APB is created, with Cu attraction triggered by a comparatively slow process. This unexpected transformation behavior of the L12-Al3Zr phase opens a new path to understanding, and potentially regulating the Al3Zr dispersoid evolution for high temperature applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 10.9
DOI: 10.1016/j.jmst.2023.11.015
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“On the coupling of magnetic moments to superconducting quantum interference devices”. Linek J, Wyszynski M, Müller B, Korinski D, Milošević, MV, Kleiner R, Koelle D, Superconductor science and technology 37, 025010 (2024). http://doi.org/10.1088/1361-6668/AD1AE9
Abstract: We investigate the coupling factor phi( mu) that quantifies the magnetic flux phi per magnetic moment mu of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole by a tiny current-carrying (Amperian) loop, the reciprocity of mutual inductances of SQUID and Amperian loop provides an elegant way of calculating phi(mu)(r,e(mu)) vs. position r and orientation e(mu) of the dipole anywhere in space from the magnetic field B-J(r) produced by a supercurrent circulating in the SQUID loop. We use numerical simulations based on London and Ginzburg-Landau theory to calculate phi (mu) from the supercurrent density distributions in various superconducting loop geometries. We treat the far-field regime ( r greater than or similar to a= inner size of the SQUID loop) with the dipole placed on (oriented along) the symmetry axis of circular or square shaped loops. We compare expressions for phi (mu) from simple filamentary loop models with simulation results for loops with finite width w (outer size A > alpha), thickness d and London penetration depth lambda(L )and show that for thin ( d << alpha ) and narrow (w < alpha) loops the introduction of an effective loop size a(eff) in the filamentary loop-model expressions results in good agreement with simulations. For a dipole placed right in the center of the loop, simulations provide an expression phi(mu)(a,A,d,lambda(L)) that covers a wide parameter range. In the near-field regime (dipole centered at small distance z above one SQUID arm) only coupling to a single strip representing the SQUID arm has to be considered. For this case, we compare simulations with an analytical expression derived for a homogeneous current density distribution, which yields excellent agreement for lambda(L)>w,d . Moreover, we analyze the improvement of phi(mu) provided by the introduction of a narrow constriction in the SQUID arm below the magnetic dipole.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.6
DOI: 10.1088/1361-6668/AD1AE9
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“Coupling the COST reference plasma jet to a microfluidic device: a computational study”. Bissonnette-Dulude J, Heirman P, Coulombe S, Bogaerts A, Gervais T, Reuter S, Plasma sources science and technology 33, 015001 (2024). http://doi.org/10.1088/1361-6595/ad1421
Abstract: The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.8
DOI: 10.1088/1361-6595/ad1421
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“Correlated x-ray fluorescence and ptychographic nano-tomography on Rembrandt's The Night Watch reveals unknown lead “layer””. Broers FTH, Verslype I, Bossers KW, Vanmeert F, Gonzalez V, Garrevoet J, van Loon A, va Duijn E, Krekeler A, De Keyser N, Steeman I, Noble P, Janssens K, Meirer F, Keune K, Science Advances 9, eadj9394 (2023). http://doi.org/10.1126/SCIADV.ADJ9394
Abstract: The Night Watch, one of the most famous masterpieces by Rembrandt, is the subject of a large research and conservation project. For the conservation treatment, it is of great importance to understand its current condition. Correlated nano-tomography using x-ray fluorescence and ptychography revealed a-so far unknown-lead-containing “layer”, which likely acts as a protective impregnation layer applied on the canvas before the quartz-clay ground was applied. This layer might explain the presence of lead soap protrusions in areas where no other lead components are present. In addition to the three-dimensional elemental mapping, ptychography visualizes and quantifies components not detectable by hard x-ray fluorescence such as the organic fraction and quartz. The first-time use of this combination of synchrotron-based techniques on a historic paint micro-sample shows it to be an important tool to better interpret the results of noninvasive imaging techniques operating on the macroscale.
Keywords: A1 Journal article; Engineering sciences. Technology; Art; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Impact Factor: 13.6
DOI: 10.1126/SCIADV.ADJ9394
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“Low-pressure inductively coupled plasmas in hydrogen : impact of gas heating on the spatial distribution of atomic hydrogen and vibrationally excited states”. Smith GJ, Diomede P, Gibson AR, Doyle SJ, Guerra V, Kushner MJ, Gans T, Dedrick JP, Plasma sources science and technology 33, 025002 (2024). http://doi.org/10.1088/1361-6595/AD1ECE
Abstract: Non-equilibrium inductively coupled plasmas (ICPs) operating in hydrogen are of significant interest for applications including large-area materials processing. Increasing control of spatial gas heating, which drives the formation of neutral species density gradients and the rate of gas-temperature-dependent reactions, is critical. In this study, we use 2D fluid-kinetic simulations with the Hybrid Plasma Equipment Model to investigate the spatially resolved production of atomic hydrogen in a low-pressure planar ICP operating in pure hydrogen (10-20 Pa or 0.075-0.15 Torr, 300 W). The reaction set incorporates self-consistent calculation of the spatially resolved gas temperature and 14 vibrationally excited states. We find that the formation of neutral-gas density gradients, which result from spatially non-uniform electrical power deposition at constant pressure, can drive significant variations in the vibrational distribution function and density of atomic hydrogen when gas heating is spatially resolved. This highlights the significance of spatial gas heating on the production of reactive species in relatively high-power-density plasma processing sources.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.8
DOI: 10.1088/1361-6595/AD1ECE
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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
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“Can permanent grassland soils with elevated organic carbon buffer negative effects of more persistent precipitation regimes on forage grass performance?”.Reynaert S, D’Hose T, de Boeck HJ, Laorden D, Dult L, Verbruggen E, Nijs I, The science of the total environment 918, 170623 (2024). http://doi.org/10.1016/J.SCITOTENV.2024.170623
Abstract: Agricultural practices enhancing soil organic carbon (SOC) show potential to buffer negative effects of climate change on forage grass performance. We tested this by subjecting five forage grass varieties differing in fodder quality and drought/flooding resistance to increased persistence in summer precipitation regimes (PR) across sandy and sandy-loam soils from either permanent (high SOC) or temporary grasslands (low SOC) in adjacent parcels. Over the course of two consecutive summers, monoculture mesocosms were subjected to rainy/dry weather alternation either every 3 days or every 30 days, whilst keeping total precipitation equal. Increased PR persistence induced species-specific drought damage and productivity declines. Soils from permanent grasslands with elevated SOC buffered plant quality, but buffering effects of SOC on drought damage, nutrient availability and yield differed between texture classes. In the more persistent PR, Festuca arundinacea FERMINA was the most productive species but had the lowest quality under both ample water supply and mild soil drought, whilst under the most intense soil droughts, Festulolium FESTILO maintained the highest yields. The hybrid Lolium × boucheanum kunth MELCOMBI had intermediate productivity and both Lolium perenne varieties showed the lowest yields under soil drought, but the highest forage quality (especially the tetraploid variety MELFORCE). Performance varied with plant maturity stage and across seasons/years and was driven by altered water and nutrient availability and related nitrogen nutrition among species during drought and upon rewetting. Moreover, whilst permanent grassland soils showed the most consistent positive effects on plant performance, their available water capacity also declined under increased PR persistence. We conclude that permanent grassland soils with historically elevated SOC likely buffer negative effects of increasing summer weather persistence on forage grass performance, but may also be more sensitive to degradation under climate change.
Keywords: A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
Impact Factor: 9.8
DOI: 10.1016/J.SCITOTENV.2024.170623
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“Sampling real-time atomic dynamics in metal nanoparticles by combining experiments, simulations, and machine learning”. Cioni M, Delle Piane M, Polino D, Rapetti D, Crippa M, Arslan Irmak E, Van Aert S, Bals S, Pavan GM, Advanced Science , 1 (2024). http://doi.org/10.1002/ADVS.202307261
Abstract: Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental advances allow obtaining atomic-resolution snapshots of the NPs in realistic regimes, but data acquisition limitations hinder the experimental reconstruction of the atomic dynamics present within them. Molecular simulations have the advantage that these allow directly tracking the motion of atoms over time. However, these typically start from ideal/perfect NP structures and, suffering from sampling limits, provide results that are often dependent on the initial/putative structure and remain purely indicative. Here, by combining state-of-the-art experimental and computational approaches, how it is possible to tackle the limitations of both approaches and resolve the atomistic dynamics present in metal NPs in realistic conditions is demonstrated. Annular dark-field scanning transmission electron microscopy enables the acquisition of ten high-resolution images of an Au NP at intervals of 0.6 s. These are used to reconstruct atomistic 3D models of the real NP used to run ten independent molecular dynamics simulations. Machine learning analyses of the simulation trajectories allow resolving the real-time atomic dynamics present within the NP. This provides a robust combined experimental/computational approach to characterize the structural dynamics of metal NPs in realistic conditions. Experimental and computational techniques are bridged to unveil atomic dynamics in gold nanoparticles (NPs), using annular dark-field scanning transmission electron microscopy and molecular dynamics simulations informed by machine learning. The approach provides unprecedented insights into the real-time structural behaviors of NPs, merging state-of-the-art techniques to accurately characterize their dynamics under realistic conditions. image
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 15.1
DOI: 10.1002/ADVS.202307261
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“Investigation of O atom kinetics in O2plasma and its afterglow”. Albrechts M, Tsonev I, Bogaerts A, Plasma Sources Science and Technology 33, 045017 (2024). http://doi.org/10.1088/1361-6595/ad3f4a
Abstract: We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate.
Keywords: A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 3.8
DOI: 10.1088/1361-6595/ad3f4a
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“CO₂, conversion to CO via plasma and electrolysis : a techno-economic and energy cost analysis”. Osorio-Tejada J, Escriba-Gelonch M, Vertongen R, Bogaerts A, Hessel V, Energy &, environmental science (2024). http://doi.org/10.1039/D4EE00164H
Abstract: Electrification and carbon capture technologies are essential for achieving net-zero emissions in the chemical sector. A crucial strategy involves converting captured CO2 into CO, a valuable chemical feedstock. This study evaluates the feasibility of two innovative methods: plasma activation and electrolysis, using clean electricity and captured CO2. Specifically, it compares a gliding arc plasma reactor with an embedded novel carbon bed system to a modern zero-gap type low-temperature electrolyser. The plasma method stood out with an energy cost of 19.5 GJ per tonne CO, marking a 43% reduction compared to electrolysis and conventional methods. CO production costs for plasma- and electrolysis-based plants were $671 and $962 per tonne, respectively. However, due to high uncertainty regarding electrolyser costs, the CO production costs in electrolysis-based plants may actually range from $570 to $1392 per tonne. The carbon bed system in the plasma method was a key factor in facilitating additional CO generation from O-2 and enhancing CO2 conversion, contributing to its cost-effectiveness. Challenges for electrolysis included high costs of equipment and low current densities. Addressing these limitations could significantly decrease production costs, but challenges arise from the mutual relationship between intrinsic parameters, such as CO2 conversion, CO2 input flow, or energy cost. In a future scenario with affordable feedstocks and equipment, costs could drop below $500 per tonne for both methods. While this may be more challenging for electrolysis due to complexity and expensive catalysts, plasma-based CO production appears more viable and competitive.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 32.5
DOI: 10.1039/D4EE00164H
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“Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures”. Hassani N, Movafegh-Ghadirli A, Mahdavifar Z, Peeters FM, Neek-Amal M, Computational materials science 241, 1 (2024). http://doi.org/10.1016/J.COMMATSCI.2024.113022
Abstract: Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1016/J.COMMATSCI.2024.113022
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“Heavy metals in sediments from the Paraguay river: a preliminary study”. Facetti J, Dekov VM, Van Grieken R, The science of the total environment 209, 79 (1998). http://doi.org/10.1016/S0048-9697(97)00299-4
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0048-9697(97)00299-4
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“Chemical composition of sediments and suspended matter from the Cauvery and Brahmaputra rivers (India)”. Dekov VM, Araujo F, Van Grieken R, Subramanian V, The science of the total environment 212, 89 (1998). http://doi.org/10.1016/S0048-9697(97)00132-0
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0048-9697(97)00132-0
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“Microstructure of YBa2Cu3O7-\delta Josephson junctions in relation to their properties”. Verbist K, Lebedev OI, Verhoeven MAJ, Winchern R, Rijnders AJHM, Blank DHA, Tafuri F, Bender H, Van Tendeloo G, Superconductor science and technology 11, 13 (1998). http://doi.org/10.1088/0953-2048/11/1/004
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.878
DOI: 10.1088/0953-2048/11/1/004
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“Field evaluation of a wind tunnel-impactor system for sampling ambient aerosols”. Gysels K, Van Grieken R, Journal of aerosol science 30, 639 (1999). http://doi.org/10.1016/S0021-8502(98)00747-2
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0021-8502(98)00747-2
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“Aerosol synthesis and characterization of ultrafine fullerene particles”. van Cleempoel A, Joutsensaari J, Kauppinen E, Gijbels R, Claeys M, Fullerene science and technology 6, 599 (1998). http://doi.org/10.1080/10641229809350223
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1080/10641229809350223
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“Influence of sticking coefficients on the behavior of sputtered atoms in an argon glow discharge: modeling and comparison with experiment”. Bogaerts A, Naylor J, Hatcher M, Jones WJ, Mason R, Journal of vacuum science and technology: A: vacuum surfaces and films 16, 2400 (1998). http://doi.org/10.1116/1.581359
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.374
Times cited: 12
DOI: 10.1116/1.581359
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“Comprehensive modelling network for dc glow discharges in argon”. Bogaerts A, Plasma sources science and technology 8, 210 (1999). http://doi.org/10.1088/0963-0252/8/2/003
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.302
Times cited: 27
DOI: 10.1088/0963-0252/8/2/003
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“XPS and TOFSIMS studies of shallow Si/Si1-xGex/Si layers”. Conard T, de Witte H, Loo R, Verheyen P, Vandervorst W, Caymax M, Gijbels R, Thin solid films : an international journal on the science and technology of thin and thick films 343/344, 583 (1999). http://doi.org/10.1016/S0040-6090(99)00122-4
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.879
Times cited: 1
DOI: 10.1016/S0040-6090(99)00122-4
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“Trace-level microanalysis of Roman glass from Khirbet Qumran, Israel”. Aerts A, Janssens K, Adams F, Journal of archaeological science 26, 883 (1999). http://doi.org/10.1006/JASC.1999.0397
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 2.602
DOI: 10.1006/JASC.1999.0397
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“Composition of individual aerosol particles in the marine boundary layer over seas of the Western Russian Arctic”. Shevchenko VP, Van Grieken RE, van Malderen H, Lisitzin AP, Kuptsov VM, Serova VV, Doklady earth sciences 366, 546 (1999)
Keywords: A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
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“Indoor air quality at the Correr Museum, Venice, Italy”. Camuffo D, Brimblecombe P, Van Grieken R, Busse H-J, Sturaro G, Valentino A, Bernardi A, Blades N, Shooter D, de Bock L, Gysels K, Wieser M, Kim O, The science of the total environment 236, 135 (1999). http://doi.org/10.1016/S0048-9697(99)00262-4
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0048-9697(99)00262-4
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“Inorganic deterioration affecting the Altamira Cave, N Spain: quantitative approach to wall-corrosion (solutional etching) processes induced by visitors”. Sánchez-Moral S, Soler V, Cañaveras JC, Sanz-Rubio E, Van Grieken R, Gysels K, The science of the total environment 243/244, 67 (1999). http://doi.org/10.1016/S0048-9697(99)00348-4
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0048-9697(99)00348-4
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