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“Carbon segregation and cementite precipitation at grain boundaries in quenched and tempered lath martensite”. Morsdorf L, Kashiwar A, Kübel C, Tasan CC, Materials science and engineering: part A: structural materials: properties, microstructure and processing 862, 144369 (2023). http://doi.org/10.1016/J.MSEA.2022.144369
Abstract: Tempering is widely applied to make carbon atoms beneficially rearrange in high strength steel microstructures after quenching; though the nano-scale interaction of carbon atoms with crystallographic defects is hard to experimentally observe. To improve, we investigate the redistribution of carbon atoms along martensite grain boundaries in a quenched and tempered low carbon steel. We observe the tempering-induced microstructural evolution by in-situ heating in a transmission electron microscope (TEM) and by compositional analysis through atom probe tomography (APT). Probe volumes for APT originate from a single martensite packet but in different tempering conditions, which is achieved via a sequential lift-out with in-between tempering treatments. The complementary use of TEM and APT provides crystallographic as well as chemical information on carbon segregation and subsequent carbide precipitation at martensite grain boundaries. The results show that the amount of carbon segregation to martensite grain boundaries is influenced by the boundary type, e.g. low-angle lath or high-angle block boundaries. Also, the growth behavior of cementite precipitates from grain boundary nucleation sites into neighboring martensite grains differs at low- and high-angle grain boundaries. This is due to the crystallographic constraints arising from the semi-coherent orientation relationship between cementite and adjacent martensite. We also show that slower quenching stabilizes thin retained austenite films between martensite grains because of enhanced carbon segregation during cooling. Finally, we demonstrate the effect of carbon redistribution along martensite grain boundaries on the mechanical properties. Here, we compare micro-scale Vickers hardness results from boundary-containing probe volumes to nanoindentation results from pure bulk martensite (boundary-free) probe volumes.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 6.4
DOI: 10.1016/J.MSEA.2022.144369
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“Benchmarking the photocatalytic self-cleaning activity of industrial and experimental materials with ISO 27448:2009”. Peeters H, Lenaerts S, Verbruggen SW, Materials 16, 1119 (2023). http://doi.org/10.3390/MA16031119
Abstract: Various industrial surface materials are tested for their photocatalytic self-cleaning activity by performing the ISO 27448:2009 method. The samples are pre-activated by UV irradiation, fouled with oleic acid and irradiated by UV light. The degradation of oleic acid over time is monitored by taking water contact angle measurements using a contact angle goniometer. The foulant, oleic acid, is an organic acid that makes the surface more hydrophobic. The water contact angle will thus decrease over time as the photocatalytic material degrades the oleic acid. In this study, we argue that the use of this method is strongly limited to specific types of surface materials, i.e., only those that are hydrophilic and smooth in nature. For more hydrophobic materials, the difference in the water contact angles of a clean surface and a fouled surface is not measurable. Therefore, the photocatalytic self-cleaning activity cannot be established experimentally. Another type of material that cannot be tested by this standard are rough surfaces. For rough surfaces, the water contact angle cannot be measured accurately using a contact angle goniometer as prescribed by the standard. Because of these limitations, many potentially interesting industrial substrates cannot be evaluated. Smooth samples that were treated with an in-house developed hydrophilic titania thin film (PCT/EP2018/079983) showed a great photocatalytic self-cleaning performance according to the ISO standard. Apart from discussing the pros and cons of the current ISO standard, we also stress how to carefully interpret the results and suggest alternative testing solutions.
Keywords: A1 Journal article; Engineering sciences. Technology
Impact Factor: 3.4
DOI: 10.3390/MA16031119
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“Atomistic modeling of spin and electron dynamics in two-dimensional magnets switched by two-dimensional topological insulators”. Tiwari S, Van de Put ML, Temst K, Vandenberghe WG, Sorée B, Physical review applied 19, 014040 (2023). http://doi.org/10.1103/PHYSREVAPPLIED.19.014040
Abstract: To design fast memory devices, we need material combinations that can facilitate fast read and write operations. We present a heterostructure comprising a two-dimensional (2D) magnet and a 2D topological insulator (TI) as a viable option for designing fast memory devices. We theoretically model the spin-charge dynamics between 2D magnets and 2D TIs. Using the adiabatic approximation, we combine the nonequi-librium Green's function method for spin-dependent electron transport and a time-quantified Monte Carlo method for simulating magnetization dynamics. We show that it is possible to switch a magnetic domain of a ferromagnet using the spin torque from spin-polarized edge states of a 2D TI. We show further that the switching of 2D magnets by TIs is strongly dependent on the interface exchange (Jint), and an opti-mal interface exchange, is required for efficient switching. Finally, we compare experimentally grown Cr compounds and show that Cr compounds with higher anisotropy (such as CrI3) result in a lower switching speed but a more stable magnetic order.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 4.6
DOI: 10.1103/PHYSREVAPPLIED.19.014040
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“Angular momentum based-analysis of gas-solid fluidized beds in vortex chambers”. Orozco-Jimenez AJ, Pinilla-Fernandez DA, Pugliese V, Bula A, Perreault P, Gonzalez-Quiroga A, Chemical engineering journal 457, 141222 (2023). http://doi.org/10.1016/J.CEJ.2022.141222
Abstract: Gas-solid vortex chambers are a promising alternative for reactive and non-reactive processes requiring enhanced heat and mass transfer rates and order-of-milliseconds contact time. The conservation of angular momentum is instrumental in understanding how the interactions between gas, particulate solids, and chamber walls influence the formation of a rotating solids bed. Therefore, this work applies the conservation of angular momentum to derive a model that gives the average angular velocity of solids in terms of gas injection velocity, wall-solids bed drag coefficient, gas and particle properties, and chamber geometry. Three datasets from published studies, comprising 1 g-Geldart B- and d-type particles in different vortex chambers, validate the model results. Using a sensitivity analysis, we assessed the effect of input variables on the average angular velocity of solids, average void fraction, and average bed height. Results indicate that the top and bottom end-wall boundaries exert the most significant braking effect on the rotating solids bed compared with the cylindrical outer wall and gas injection boundaries. The wall-solids bed drag coefficient appears independent of the gas injection velocity for a wide range of operating conditions. The proposed model is a valuable tool for analyzing and comparing gas–solid vortex typologies, unraveling improvement opportunities, and scale-up.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 15.1
DOI: 10.1016/J.CEJ.2022.141222
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“Analysis of 3D elemental distribution in nanomaterials : towards higher throughput and dose efficiency”. Skorikov A, Batenburg KJ, Bals S, Journal of microscopy 289, 157 (2023). http://doi.org/10.1111/JMI.13167
Abstract: Many advanced nanomaterials rely on carefully designed morphology and elemental distribution to achieve their functionalities. Among the few experimental techniques that can directly visualise the 3D elemental distribution on the nanoscale are approaches based on electron tomography in combination with energy-dispersive X-ray spectroscopy (EDXS) and electron energy loss spectroscopy (EELS). Unfortunately, these highly informative methods are severely limited by the fundamentally low signal-to-noise ratio, which makes long experimental times and high electron irradiation doses necessary to obtain reliable 3D reconstructions. Addressing these limitations has been the major research question for the development of these techniques in recent years. This short review outlines the latest progress on the methods to reduce experimental time and electron irradiation dose requirements for 3D elemental distribution analysis and gives an outlook on the development of this field in the near future.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2
Times cited: 2
DOI: 10.1111/JMI.13167
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“A new program to estimate the parameters of Preston's equation, a general formula for describing the egg shape of birds”. Shi P, Wang L, Quinn BKK, Gielis J, Symmetry 15, 231 (2023). http://doi.org/10.3390/SYM15010231
Abstract: Preston's equation is a general model describing the egg shape of birds. The parameters of Preston's equation are usually estimated after re-expressing it as the Todd-Smart equation and scaling the egg's actual length to two. This method assumes that the straight line through the two points on an egg's profile separated by the maximum distance (i.e., the longest axis of an egg's profile) is the mid-line. It hypothesizes that the photographed egg's profile is perfectly bilaterally symmetrical, which seldom holds true because of photographic errors and placement errors. The existing parameter estimation method for Preston's equation considers an angle of deviation for the longest axis of an egg's profile from the mid-line, which decreases prediction errors to a certain degree. Nevertheless, this method cannot provide an accurate estimate of the coordinates of the egg's center, and it leads to sub-optimal parameter estimation. Thus, it is better to account for the possible asymmetry between the two sides of an egg's profile along its mid-line when fitting egg-shape data. In this paper, we propose a method based on the optimization algorithm (optimPE) to fit egg-shape data and better estimate the parameters of Preston's equation by automatically searching for the optimal mid-line of an egg's profile and testing its validity using profiles of 59 bird eggs spanning a wide range of existing egg shapes. We further compared this method with the existing one based on multiple linear regression (lmPE). This study demonstrated the ability of the optimPE method to estimate numerical values of the parameters of Preston's equation and provide the theoretical egg length (i.e., the distance between two ends of the mid-line of an egg's profile) and the egg's maximum breadth. This provides a valuable approach for comparing egg shapes among conspecifics or across different species, or even different classes (e.g., birds and reptiles), in future investigations.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 2.7
DOI: 10.3390/SYM15010231
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“A brief review on Multiphysics modelling of the various physical and chemical phenomena occurring in active oxidation reactors”. Baetens D, Schoofs K, Somers N, Denys S, Current opinion in green and sustainable chemistry 40, 100764 (2023). http://doi.org/10.1016/J.COGSC.2023.100764
Abstract: Heterogeneous photocatalysis can be used as an advanced oxidation technology frequently studied for application in photoreactors for air and water treatment. Extensive experimental investigation entails high costs and is also time consuming. Multiphysics modelling, a relatively new numerical method, provides a cost-effective and valuable alternative. By reconstructing the reactor geometry in dedicated software, meshing it and solving for occurring physical and chemical phenomena, Multiphysics models can be used to evaluate the performance of different reactor designs, increase insight into the occurring phenomena and study the influence of operational parameters on reactor performance. Finally, Multiphysics models are also developed for various applications like optimising the operational parameters, creating the ideal reactor design or scaling up a lab-scale reactor to a realistic prototype.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.3
DOI: 10.1016/J.COGSC.2023.100764
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De Backer J (2023) The versatile nature of cytoglobin, the Swiss army knife among globins, with a preference for oxidative stress. XVIII, 232 p
Abstract: Since its discovery 20 years ago, many studies have been performed to gain insight into the functional role of cytoglobin (Cygb). However, Cygb has been proven to be a promiscuous protein. Yet, there is a consensus that Cygb is a cytoprotective protein involved in redox homeostasis. CYGB is a ubiquitously expressed hexacoordinated globin that is highly expressed in melanocytes and is often found to be downregulated during melanocyte-to-melanoma transition. In Chapter III, we investigated the molecular mechanism through which CYGB could be involved in redox regulation. Here, we showed that CYGB contains two redox-sensitive cysteine residues and that the formation of an intramolecular disulfide bridge resulted in the heme group becoming more accessible to external ligands. This supports the hypothesis that Cys38 and Cys83 serve as sensitive redox sensors. In Chapter IV we showed that CYGB mRNA and protein levels were elevated upon exposure to hypoxia. Interestingly, this upregulation was most likely HIF-2α-dependent. We propose that in melanoma, HIF-2α, rather than HIF-1α, positively regulates CYGB under hypoxic conditions in a cell type specific way. In Chapter V, the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels was investigated. We confirmed that NTP endows cytotoxicity that induces cell death through apoptosis and that this was mediated through the production of ROS. Moreover, we showed that CYGB protects melanoma cells from ROS-induced apoptosis by the scavenging of ROS. Interestingly, CYGB expression influenced the expression of NRF2 and HO-1. We identified the lncRNA MEG3 as a possible mechanism through which NRF2 expression and its downstream target HO-1 can be regulated by CYGB. In chapter VI, increased basal ROS levels and higher degree of lipid peroxidation upon RSL3 treatment contributed to the increased sensitivity of CYGB knockdown G361 cells to ferroptosis. Furthermore, transcriptome analysis demonstrates the enrichment of multiple cancer malignancy pathways upon CYGB knockdown, supporting a tumor-suppressive role for CYGB. Remarkably, CYGB expression regulation was identified as a critical determinant of the ferroptosis–pyroptosis therapy response. This suggests that CYGB is involved in the regulation of multiple modes of programmed cell death. FInally, we sought to delineate the RONS that are responsible for plasma-induced ICD. Our results highlight the importance of the short-lived species. Furthermore, we are first to demonstrate that NTP-created vaccine is safely prepared and offers complete protection. Moreover, we provide conclusive evidence that direct application of NTP induces ICD in melanoma.
Keywords: Doctoral thesis; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES)
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Ková,cs A (2023) A structured methodology for natural deep eutectic solvent selection and formulation for enzymatic reactions. viii, 216 p
Abstract: Natural deep eutectic solvents (NADES) show great promise as media for enzymatic reactions in areas where (bio)compatibility with natural or medicinal products is a must. While in theory they can be tailored to the intended reaction to ensure optimized yields, the knowledge to date is predominantly empirical, with some mechanistic reports providing a fragmented view at best. Therefore, it is not easy to explain experimental observations, let alone make predictions. The aim of this study was to develop a structured, holistic understanding of the effects of NADES media on enzymatic reactions, distinguishing between effects on solubility, solvation, viscosity, inhibition and denaturation. Experimental and computational chemistry methods were combined to separately study the interactions between enzyme, substrate, and NADES as reaction media. The initial enzyme activity and the final conversion of vinyl laurate transesterification by immobilized Candida antarctica lipase were studied experimentally. The direct effect of NADES on the same enzyme was modeled by molecular dynamics simulation. The effect of solubility was studied by both experimental and computational methods. To predict the solubility and viscosity of NADES, data-driven models were developed by combining group contribution and machine learning methods, based on the accumulated experimental knowledge on NADES found in the literature. Finally, the composed relationships and prediction models were applied to the practical example of deacetylation of mannosylerythritol lipids (MELs). The experimental findings show that the chosen NADES system has a significant effect on both the apparent initial activity and the final conversion. However, in the simulations, the enzyme retains its original structure; moreover, NADES has an additional stabilizing effect on the enzyme. In addition, changes in the molar ratio of the compounds in NADES do not show a significant effect on the stability of the enzyme. These results indicate that the main effect of NADES on the reaction is mainly related to the substrate-solvent interactions (solvation energy) and the viscosity of the system. On the other hand, the experimental results only confirmed the significance of solvation, viscosity did not show a clear correlation with the studied reaction parameters. The machine learning models built for solubility and viscosity gave quantitative predictions of these properties. The accumulated knowledge was used to optimize the yield in the deacetylation reaction of MELs. The combination of these methods provides fundamental knowledge about the effect of NADES on biocatalysis, but the results are also applicable to other uses of NADES.
Keywords: Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
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“Selectivity of Mo-NC sites for electrocatalytic N₂, reduction : a function of the single atom position on the surface and local carbon topologies”. Nematollahi P, Applied surface science 612, 155908 (2023). http://doi.org/10.1016/J.APSUSC.2022.155908
Abstract: Transition metal (TM) doped two-dimensional single-atom catalysts are known as a promising class of catalysts for electrocatalytic gas conversion. However, the detailed mechanisms that occur at the surface of these catalysts are still unknown. In the present work, we simulate three Mo-doped nitrogenated graphene structures. In each catalyst, the position of the Mo active site and the corresponding local carbon topologies are different, i.e. MoN4C10 with in-plane Mo atom, MoN4C8 in which Mo atom bridges two adjacent armchair-like graphitic edges, and MoN2C3 in which Mo is doped at the edge of the graphene sheet. Using Density Functional Theory (DFT) calculations we discuss the electrocatalytic activity of Mosingle bondNsingle bondC structures for nitrogen reduction reaction (NRR) with a focus on unraveling the corresponding mechanisms concerning different Mo site positions and C topologies. Our results indicate that the position of the active site centers has a great effect on its electrocatalytic behavior. The gas phase N2 efficiently reduces to ammonia on MoN4C8 via the distal mechanism with an onset potential of −0.51 V. We confirm that the proposed pyridinic structure, MoN4C8, can catalyze NRR effectively with a low overpotential of 0.35 V.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.7
DOI: 10.1016/J.APSUSC.2022.155908
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“SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces”. Tchakoua T, Gerrits N, Smeets EWF, Kroes G-J, Journal of chemical theory and computation 19, 245 (2023). http://doi.org/10.1021/ACS.JCTC.2C00824
Abstract: Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.5
DOI: 10.1021/ACS.JCTC.2C00824
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Van Alphen S (2023) Modelling plasma reactors for sustainable CO2 conversion and N2 fixation. 202 p
Abstract: 200 years ago, humanity started the industrial revolution by discovering fossil fuels, which lead to unprecedented technological advancements. However it has become alarmingly clear that the major environmental concerns associated with fossil fuels require a short-term transition from a carbon-based energy economy to a sustainable one based on green electricity. A key step concerning this transition exists in developing electricity-driven alternatives for chemical processes that rely on fossil fuels as a raw material. A technology that is gaining increasing interest to achieve this, is plasma technology. Using plasmas to induce chemical reactions by selectively heating electrons in a gas has already delivered promising results for gas conversion applications like CO2 conversion and N2 fixation, but plasma reactors still require optimization to be considered industrially competitive to existing fossil fuel-based processes and emerging other electricity-based technologies. In this thesis I develop computational models to describe plasma reactors and identify key mechanisms in three different plasma reactors for three different gas conversion applications, i.e. N2 fixation, combined CO2-CH4 conversion and CO2 splitting. I first developed models to describe a new rotating gliding arc (GA) reactor operating in two arc modes, which, as revealed by my model, are characterized by distinct plasma chemistry pathways. Subsequently, my colleague and I study the quenching effect of an effusion nozzle to this rotating GA reactor, reaching the best results to date for N2 fixation into NOx at atmospheric pressure, i.e., NOx concentrations up to 5.9%, at an energy cost down to 2.1 MJ/mol. Afterwards, I investigate the possible improvement of N2 admixtures in plasma-based CO2 and CH4 conversion, as significant amounts of N2 are often found in industrial CO2 waste streams, and gas separations are financially costly. Through combining my models with the experiment from a fellow PhD student, we reveal that moderate amounts of N2 (i.e. around 20%) increase both the electron density and the gas temperature to yield an overall energy cost reduction of 21%. Finally, I model quenching nozzles for plasma-based CO2 conversion in a microwave reactor, to explain the enhancements in CO2 conversion that were demonstrated in experiments. Through computational modelling I reveal that the nozzle introduces fast gas quenching resulting in the suppression of recombination reactions, which have more impact at low flow rates, where recombination is the most limiting factor in the conversion process.
Keywords: Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Inactivation of SARS-CoV-2 and other enveloped and non-enveloped viruses with non-thermal plasma for hospital disinfection”. Sahun M, Privat-Maldonado A, Lin A, De Roeck N, Van de Heyden L, Hillen M, Michiels J, Steenackers G, Smits E, Ariën KK, Jorens PG, Delputte P, Bogaerts A, ACS Sustainable Chemistry and Engineering , 1 (2023). http://doi.org/10.1021/ACSSUSCHEMENG.2C07622
Abstract: As recently highlighted by the SARS-CoV-2 pandemic, viruses have become an increasing burden for health, global economy, and environment. The control of transmission by contact with contaminated materials represents a major challenge, particularly in hospital environments. However, the current disinfection methods in hospital settings suffer from numerous drawbacks. As a result, several medical supplies that cannot be properly disinfected are not reused, leading to severe shortages and increasing amounts of waste, thus prompting the search for alternative solutions. In this work, we report that non-thermal plasma (NTP) can effectively inactivate SARS-CoV-2 from non-porous and porous materials commonly found in healthcare facilities. We demonstrated that 5 min treatment with a dielectric barrier discharge NTP can inactivate 100% of SARS-CoV-2 (Wuhan and Omicron strains) from plastic material. Using porcine respiratory coronavirus (surrogate for SARS-CoV-2) and coxsackievirus B3 (highly resistant non-enveloped virus), we tested the NTP virucidal activity on hospital materials and obtained complete inactivation after 5 and 10 min, respectively. We hypothesize that the produced reactive species and local acidification contribute to the overall virucidal effect of NTP. Our results demonstrate the potential of dielectric barrier discharge NTPs for the rapid, efficient, and low-cost disinfection of healthcare materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Center for Oncological Research (CORE); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 8.4
DOI: 10.1021/ACSSUSCHEMENG.2C07622
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“Dry reforming in a dielectric barrier discharge reactor with non-uniform discharge gap : effects of metal rings on the discharge behavior and performance”. Wang J, Zhang K, Meynen V, Bogaerts A, Chemical engineering journal , 142953 (2023). http://doi.org/10.1016/J.CEJ.2023.142953
Abstract: The application of dielectric barrier discharge (DBD) plasma reactors is promising in various environmental and energy processes, but is limited by their low energy yield. In this study, we put a number of stainless steel rings over the inner electrode rod of the DBD reactor to change the local discharge gap and electric field, and we studied the dry reforming performance. At 50 W supplied power, the metal rings mostly have a negative impact on the performance, which we attribute to the non-uniform spatial distribution of the discharges caused by the rings. However, at 30 W supplied power, the energy yield is higher than at 50 W and the placement of the rings improves the performance of the reactor. More rings and with a larger cross-sectional diameter can further improve the performance. The reactor with 20 rings with a 3.2 mm cross-sectional diameter exhibits the best performance in this study. Compared to the reactor without rings, it increases the CO2 conversion from 7% to 16 %, the CH4 conversion from 12% to 23%, and the energy yield from 0.05 mmol/kJ supplied power to 0.1 mmol/kJ (0.19 mmol/kJ if calculated from the plasma power), respectively. The presence of the rings increases the local electric field, the displaced charge and the discharge fraction, and also makes the discharge more stable and with more uniform intensity. It also slightly improves the selectivity to syngas. The performance improvement observed by placing stainless steel rings in this study may also be applicable to other plasma-based processes.
Keywords: A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
DOI: 10.1016/J.CEJ.2023.142953
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“3D porous catalysts for plasma-catalytic dry reforming of methane : how does the pore size affect the plasma-catalytic performance?”.Wang J, Zhang K, Bogaerts A, Meynen V, Chemical engineering journal 464, 142574 (2023). http://doi.org/10.1016/J.CEJ.2023.142574
Abstract: The effect of pore size on plasma catalysis is crucial but still unclear. Studies have shown plasma cannot enter micropores and mesopores, so catalysts for traditional thermocatalysis may not fit plasma catalysis. Here, 3D porous Cu and CuO with different pore sizes were prepared using uniform silica particles (10–2000 nm) as templates, and compared in plasma-catalytic dry reforming. In most cases, the smaller the pore size, the higher the conversion of CH4 and CO2. Large pores reachable by more electrons did not improve the reaction efficiency. We attribute this to the small surface area and large crystallite size, as indicated by N2-sorption, mercury intrusion and XRD. While the smaller pores might not be reachable by electrons, due to the sheath formed in front of them, as predicted by modeling, they can still be reached by radicals formed in the plasma, and ions can even be attracted into these pores. An exception are the samples synthesized from 1 μm silica, which show better performance. We believe this is due to the electric field enhancement for pore sizes close to the Debye length. The performances of CuO and Cu with different pore sizes can provide references for future research on oxide supports and metal components of plasma catalysts.
Keywords: A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
DOI: 10.1016/J.CEJ.2023.142574
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“Hybrid core–shell nanoparticles for cell-specific magnetic separation and photothermal heating”. de la Encarnación C, Jungwirth F, Vila-Liarte D, Renero-Lecuna C, Kavak S, Orue I, Wilhelm C, Bals S, Henriksen-Lacey M, Jimenez de Aberasturi D, Liz-Marzán LM, Journal of materials chemistry B : materials for biology and medicine (2023). http://doi.org/10.1039/D3TB00397C
Abstract: Hyperthermia, as the process of heating a malignant site above 42 °C to trigger cell death, has emerged as an effective and selective cancer therapy strategy. Various modalities of hyperthermia have been proposed, among which magnetic and photothermal hyperthermia are known to benefit from the use of nanomaterials. In this context, we introduce herein a hybrid colloidal nanostructure comprising plasmonic gold nanorods (AuNRs) covered by a silica shell, onto which iron oxide nanoparticles (IONPs) are subsequently grown. The resulting hybrid nanostructures are responsive to both external magnetic fields and near-infrared irradiation. As a result, they can be applied for the targeted magnetic separation of selected cell populations – upon targeting by antibody functionalization – as well as for photothermal heating. Through this combined functionality, the therapeutic effect of photothermal heating can be enhanced. We demonstrate both the fabrication of the hybrid system and its application for targeted photothermal hyperthermia of human glioblastoma cells.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 7
Times cited: 1
DOI: 10.1039/D3TB00397C
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“Real-time tilt undersampling optimization during electron tomography of beam sensitive samples using golden ratio scanning and RECAST3D”. Craig TM, Kadu AA, Batenburg KJ, Bals S, Nanoscale 15, 5391 (2023). http://doi.org/10.1039/D2NR07198C
Abstract: Electron tomography is a widely used technique for 3D structural analysis of nanomaterials, but it can cause damage to samples due to high electron doses and long exposure times. To minimize such damage, researchers often reduce beam exposure by acquiring fewer projections through tilt undersampling. However, this approach can also introduce reconstruction artifacts due to insufficient sampling. Therefore, it is important to determine the optimal number of projections that minimizes both beam exposure and undersampling artifacts for accurate reconstructions of beam-sensitive samples. Current methods for determining this optimal number of projections involve acquiring and post-processing multiple reconstructions with different numbers of projections, which can be time-consuming and requires multiple samples due to sample damage. To improve this process, we propose a protocol that combines golden ratio scanning and quasi-3D reconstruction to estimate the optimal number of projections in real-time during a single acquisition. This protocol was validated using simulated and realistic nanoparticles, and was successfully applied to reconstruct two beam-sensitive metal–organic framework complexes.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 6.7
Times cited: 1
DOI: 10.1039/D2NR07198C
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“Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas”. Van Alphen S, Hecimovic A, Kiefer CK, Fantz U, Snyders R, Bogaerts A, Chemical engineering journal 462, 142217 (2023). http://doi.org/10.1016/j.cej.2023.142217
Abstract: Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained
interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K) allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow. In this work, we computationally investigated several quenching nozzles, developed and experimentally tested by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more impact at low flow rates, where recombination is the most limiting factor in the conversion process. Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
DOI: 10.1016/j.cej.2023.142217
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“Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency”. Eshtehardi HA, Van ‘t Veer K, Delplancke M-P, Reniers F, Bogaerts A, ACS Sustainable Chemistry and Engineering 11, 1720 (2023). http://doi.org/10.1021/acssuschemeng.2c05665
Abstract: Plasma catalysis is emerging for plasma-assisted gas conversion
processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production. Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.4
DOI: 10.1021/acssuschemeng.2c05665
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“Postplasma Catalytic Model for NO Production: Revealing the Underlying Mechanisms to Improve the Process Efficiency”. Eshtehardi HA, Van ‘t Veer K, Delplancke M-P, Reniers F, Bogaerts A, ACS Sustainable Chemistry and Engineering 11, 1720 (2023). http://doi.org/10.1021/acssuschemeng.2c05665
Abstract: Plasma catalysis is emerging for plasma-assisted gas conversion
processes. However, the underlying mechanisms of plasma catalysis are poorly understood. In this work, we present a 1D heterogeneous catalysis model with axial dispersion (i.e., accounting for back-mixing and molecular diffusion of fluid elements in the process stream in the axial direction), for plasma-catalytic NO production from N2/O2 mixtures. We investigate the concentration and reaction rates of each species formed as a function of time and position across the catalyst, in order to determine the underlying mechanisms. To obtain insights into how the performance of the process can be further improved, we also study how changes in the postplasma gas flow composition entering the catalyst bed and in the operation conditions of the catalytic stage affect the performance of NO production. Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.4
DOI: 10.1021/acssuschemeng.2c05665
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“Study of the Mechanism and Increasing Crystallinity in the Self-Templated Growth of Ultrathin PbS Nanosheets”. van der Sluijs MM, Salzmann BBV, Arenas Esteban D, Li C, Jannis D, Brafine LC, Laning TD, Reinders JWC, Hijmans NSA, Moes JR, Verbeeck J, Bals S, Vanmaekelbergh D, Chemistry of materials (2023). http://doi.org/10.1021/acs.chemmater.3c00300
Abstract: Colloidal 2D semiconductor nanocrystals, the analogue of solid-state quantum wells, have attracted strong interest in material science and physics. Molar quantities of suspended quantum objects with spectrally pure absorption and emission can be synthesized. For the visible region, CdSe nanoplatelets with atomically precise thickness and tailorable emission have been (almost) perfected. For the near-infrared region, PbS nanosheets (NSs) hold strong promise, but the photoluminescence quantum yield is low and many questions on the crystallinity, atomic structure, intriguing rectangular shape, and formation mechanism remain to be answered. Here, we report on a detailed investigation of the PbS NSs prepared with a lead thiocyanate single source precursor. Atomically resolved HAADF-STEM imaging reveals the presence of defects and small cubic domains in the deformed orthorhombic PbS crystal lattice. Moreover, variations in thickness are observed in the NSs, but only in steps of 2 PbS monolayers. To study the reaction mechanism, a synthesis at a lower temperature allowed for the study of reaction intermediates. Specifically, we studied the evolution of pseudo-crystalline templates towards mature, crystalline PbS NSs. We propose a self-induced templating mechanism based on an oleylamine-lead-thiocyanate (OLAM-Pb-SCN) complex with two Pb-SCN units as a building block; the interactions between the long-chain ligands regulate the crystal structure and possibly the lateral dimensions.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 8.6
Times cited: 2
DOI: 10.1021/acs.chemmater.3c00300
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“NH3and HNOxFormation and Loss in Nitrogen Fixation from Air with Water Vapor by Nonequilibrium Plasma”. Vervloessem E, Gromov M, De Geyter N, Bogaerts A, Gorbanev Y, Nikiforov A, ACS Sustainable Chemistry and Engineering 11, 4289 (2023). http://doi.org/10.1021/acssuschemeng.3c00208
Abstract: The current global energy crisis indicated that increasing our
insight into nonfossil fuel nitrogen fixation pathways for synthetic fertilizer production is more crucial than ever. Nonequilibrium plasma is a good candidate because it can use N2 or air as a N source and water directly as a H source, instead of H2 or fossil fuel (CH4). In this work, we investigate NH3 gas phase formation pathways from humid N2 and especially humid air up to 2.4 mol % H2O (100% relative humidity at 20 °C) by optical emission spectroscopy and Fouriertransform infrared spectroscopy. We demonstrate that the nitrogen fixation capacity is increased when water vapor is added, as this enables HNO2 and NH3 production in both N2 and air. However, we identified a significant loss mechanism for NH3 and HNO2 that occurs in systems where these species are synthesized simultaneously; i.e., downstream from the plasma, HNO2 reacts with NH3 to form NH4NO2, which rapidly decomposes into N2 and H2O. We also discuss approaches to prevent this loss mechanism, as it reduces the effective nitrogen fixation when not properly addressed and therefore should be considered in future works aimed at optimizing plasma-based N2 fixation. In-line removal of HNO2 or direct solvation in liquid are two proposed strategies to suppress this loss mechanism. Indeed, using liquid H2O is beneficial for accumulation of the N2 fixation products. Finally, in humid air, we also produce NH4NO3, from the reaction of HNO3 with NH3, which is of direct interest for fertilizer application. Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.4
DOI: 10.1021/acssuschemeng.3c00208
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“Hybrid plasma-thermal system for methane conversion to ethylene and hydrogen”. Liu R, Hao Y, Wang T, Wang L, Bogaerts A, Guo H, Yi Y, Chemical engineering journal 463, 142442 (2023). http://doi.org/10.1016/j.cej.2023.142442
Abstract: By combining dielectric barrier discharge plasma and external heating, we exploit a two-stage hybrid plasmathermal
system (HPTS), i.e., a plasma stage followed by a thermal stage, for direct non-oxidative coupling of CH4 to C2H4 and H2, yielding a CH4 conversion of ca. 17 %. In the two-stage HPTS, the plasma first converts CH4 into C2H6 and C3H8, which in the thermal stage leads to a high C2H4 selectivity of ca. 63 % by pyrolysis, with H2 selectivity of ca. 64 %. Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
DOI: 10.1016/j.cej.2023.142442
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“Low-cost electron detector for scanning electron microscope”. Vlasov E, Denisov N, Verbeeck J, HardwareX 14, e00413 (2023). http://doi.org/10.1016/j.ohx.2023.e00413
Abstract: Electron microscopy is an indispensable tool for the characterization of (nano) materials. Electron microscopes are typically very expensive and their internal operation is often shielded from the user. This situation can provide fast and high quality results for researchers focusing on e.g. materials science if they have access to the relevant instruments. For researchers focusing on technique development, wishing to test novel setups, however, the high entry price can lead to risk aversion and deter researchers from innovating electron microscopy technology further. The closed attitude of commercial entities about how exactly the different parts of electron microscopes work, makes it even harder for newcomers in this field. Here we propose an affordable, easy-to-build electron detector for use in a scanning electron microscope (SEM). The aim of this project is to shed light on the functioning of such detectors as well as show that even a very modest design can lead to acceptable performance while providing high flexibility for experimentation and customization.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 1
DOI: 10.1016/j.ohx.2023.e00413
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“Fast generation of calculated ADF-EDX scattering cross-sections under channelling conditions”. Zhang Z, Lobato I, De Backer A, Van Aert S, Nellist P, Ultramicroscopy 246, 113671 (2023). http://doi.org/10.1016/j.ultramic.2022.113671
Abstract: Advanced materials often consist of multiple elements which are arranged in a complicated structure. Quantitative scanning transmission electron microscopy is useful to determine the composition and thickness of nanostructures at the atomic scale. However, significant difficulties remain to quantify mixed columns by comparing the resulting atomic resolution images and spectroscopy data with multislice simulations where dynamic scattering needs to be taken into account. The combination of the computationally intensive nature of these simulations and the enormous amount of possible mixed column configurations for a given composition indeed severely hamper the quantification process. To overcome these challenges, we here report the development of an incoherent non-linear method for the fast prediction of ADF-EDX scattering cross-sections of mixed columns under channelling conditions. We first explain the origin of the ADF and EDX incoherence from scattering physics suggesting a linear dependence between those two signals in the case of a high-angle ADF detector. Taking EDX as a perfect incoherent reference mode, we quantitatively examine the ADF longitudinal incoherence under different microscope conditions using multislice simulations. Based on incoherent imaging, the atomic lensing model previously developed for ADF is now expanded to EDX, which yields ADF-EDX scattering cross-section predictions in good agreement with multislice simulations for mixed columns in a core–shell nanoparticle and a high entropy alloy. The fast and accurate prediction of ADF-EDX scattering cross-sections opens up new opportunities to explore the wide range of ordering possibilities of heterogeneous materials with multiple elements.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.2
DOI: 10.1016/j.ultramic.2022.113671
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“Modelling post-plasma quenching nozzles for improving the performance of CO2 microwave plasmas”. Van Alphen S, Hecimovic A, Kiefer CK, Fantz U, Snyders R, Bogaerts A, Chemical engineering journal 462, 142217 (2023). http://doi.org/10.1016/j.cej.2023.142217
Abstract: Given the ecological problems associated to the CO2 emissions of fossil fuels, plasma technology has gained
interest for conversion of CO2 into value-added products. Microwave plasmas operating at atmospheric pressure have proven to be especially interesting, due to the high gas temperatures inside the reactor (i.e. up to 6000 K) allowing for efficient thermal dissociation of CO2 into CO and O2. However, the performance of these high temperature plasmas is limited by recombination of CO back into CO2 once the gas cools down in the afterglow. In this work, we computationally investigated several quenching nozzles, developed and experimentally tested by Hecimovic et al., [1] for their ability to quickly cool the gas after the plasma, thereby quenching the CO recombination reactions. Using a 3D computational fluid dynamics model and a quasi-1D chemical kinetics model, we reveal that a reactor without nozzle lacks gas mixing between hot gas in the center and cold gas near the reactor walls. Especially at low flow rates, where there is an inherent lack of convective cooling due to the low gas flow velocity, the temperature in the afterglow remains high (between 2000 and 3000 K) for a relatively long time (in the 0.1 s range). As shown by our quasi-1D chemical kinetics model, this results in a important loss of CO due to recombination reactions. Attaching a nozzle in the effluent of the reactor induces fast gas quenching right after the plasma. Indeed, it introduces (i) more convective cooling by forcing cool gas near the walls to mix with hot gas in the center of the reactor, as well as (ii) more conductive cooling through the water-cooled walls of the nozzle. Our model shows that gas quenching and the suppression of recombination reactions have more impact at low flow rates, where recombination is the most limiting factor in the conversion process. Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
DOI: 10.1016/j.cej.2023.142217
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“Enhanced Pomegranate‐Structured SnO2Electrocatalysts for the Electrochemical CO2Reduction to Formate”. Daele KV, Arenas‐Esteban D, Choukroun D, Hoekx S, Rossen A, Daems N, Pant D, Bals S, Breugelmans T, ChemElectroChem (2023). http://doi.org/10.1002/celc.202201024
Abstract: Although most state-of-the-art Sn-based electrocatalysts yield promising results in terms of selectivity and catalyst activity, their stability remains insufficient to date. Here, we demonstrate the successful application of the recently developed pomegranate-structured SnO2 (Pom. SnO2) and SnO2@C (Pom. SnO2@C) nanocomposite electrocatalysts for the efficient electrochemical conversion of CO2 to formate. With an initial selectivity of 83 and 86% towards formate and an operating potential of -0.72 V and -0.64 V vs. RHE, respectively, these pomegranate SnO2 electrocatalysts are able to compete with most of the current state-of-the-art Sn-based electrocatalysts in terms of activity and selectivity. Given the importance of electrocatalyst stability, long-term experiments (24 h) were performed and a temporary loss in selectivity for the Pom. SnO2@C electrocatalyst was largely restored to its initial selectivity upon drying and exposure to air. Of all the used (24 h) electrocatalysts, the pomegranate SnO2@C had the highest selectivity over a time period of one hour, reaching an average recovered FE of 85%, while the commercial SnO2 and bare pomegranate SnO2 electrocatalysts reached an average of 79 and 80% FE towards formate, respectively. Furthermore, the pomegranate structure of Pom. SnO2@C was largely preserved due to the presence of the heterogeneous carbon shell, which acts as a protective layer, physically inhibiting particle segregation/pulverisation and agglomeration.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 4
DOI: 10.1002/celc.202201024
Additional Links: UA library record; WoS full record
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“Decoupling the Characteristics of Magnetic Nanoparticles for Ultrahigh Sensitivity”. Chowdhury MS, Rösch EL, Esteban DA, Janssen K-J, Wolgast F, Ludwig F, Schilling M, Bals S, Viereck T, Lak A, Nano letters 23, 58 (2023). http://doi.org/10.1021/acs.nanolett.2c03568
Abstract: Immunoassays exploiting magnetization dynamics of magnetic nanoparticles are highly promising for mix-and-measure, quantitative, and point-of-care diagnostics. However, how single-core magnetic nanoparticles can be employed to reduce particle concentration and concomitantly maximize assay sensitivity is not fully understood. Here, we design monodisperse Néel and Brownian relaxing magnetic nanocubes (MNCs) of different sizes and compositions. We provide insights into how to decouple physical properties of these MNCs to achieve ultrahigh sensitivity. We find that tri-component-based Zn0.06 Co0.80Fe2.14 O4 particles, with out-of-phase to initial magnetic susceptibility χ /χ ratio of 0.47 out of 0.50 for magnetically blocked ideal particles, show the ultrahigh magnetic sensitivity by providing rich magnetic particle spectroscopy (MPS) harmonics spectrum despite bearing lower saturation magnetization than di-component Zn0.1Fe2.9O4 having high saturation magnetization. The Zn0.06Co0.80Fe2.14O4 MNCs, coated with catechol-based polyethylene glycol ligands, measured by our benchtop MPS show three orders of magnitude better particle LOD than that of commercial nanoparticles of comparable size.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 10.8
Times cited: 1
DOI: 10.1021/acs.nanolett.2c03568
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“Templated Out‐of‐Equilibrium Self‐Assembly of Branched Au Nanoshells”. Marchetti A, Gori A, Ferretti AM, Esteban DA, Bals S, Pigliacelli C, Metrangolo P, Small , 2206712 (2023). http://doi.org/10.1002/smll.202206712
Abstract: Out-of-equilibrium self-assembly of metal nanoparticles (NPs) has been devised using different types of strategies and fuels, but the achievement of finite 3D structures with a controlled morphology through this assembly mode is still rare. Here we used a spherical peptide-gold superstructure (PAuSS) as a template to control the out-of-equilibrium self-assembly of Au NPs, obtaining a transient 3D branched Au-nanoshell (BAuNS) stabilized by sodium dodecyl sulphate (SDS). The BAuNS dismantled upon concentration gradient equilibration over time in the solution, leading to NPs disassembly. Notably, BAuNS assembly and disassembly favoured temporary interparticle plasmonic coupling, leading to a remarkable oscillation of their optical properties.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 13.3
Times cited: 1
DOI: 10.1002/smll.202206712
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“Methane coupling in nanosecond pulsed plasmas: Correlation between temperature and pressure and effects on product selectivity”. Morais E, Delikonstantis E, Scapinello M, Smith G, Stefanidis GD, Bogaerts A, Chemical engineering journal 462, 142227 (2023). http://doi.org/10.1016/j.cej.2023.142227
Abstract: We present a zero-dimensional kinetic model to characterise specifically the gas-phase dynamics of methane
conversion in a nanosecond pulsed discharge (NPD) plasma reactor. The model includes a systematic approach to capture the nanoscale power discharges and the rapid ensuing changes in electric field, gas and electron temperature, as well as species densities. The effects of gas temperature and reactor pressure on gas conversion and product selectivity are extensively investigated and validated against experimental work. We discuss the important reaction pathways and provide an analysis of the dynamics of the heating and cooling mechanisms. H radicals are found to be the most populous plasma species and they participate in hydrogenation and dehydrogenation reactions, which are the dominant recombination reactions leading to C2H4 and C2H2 as main products (depending on the pressure). Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 15.1
DOI: 10.1016/j.cej.2023.142227
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