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Author | Cai, Y.; Mei, D.; Chen, Y.; Bogaerts, A.; Tu, X. | ||||
Title | Machine learning-driven optimization of plasma-catalytic dry reforming of methane | Type | A1 Journal Article | ||
Year | 2024 | Publication | Journal of Energy Chemistry | Abbreviated Journal | Journal of Energy Chemistry |
Volume | 96 | Issue | Pages | 153-163 | |
Keywords | A1 Journal Article; Plasma catalysis Machine learning Process optimization Dry reforming of methane Syngas production; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | This study investigates the dry reformation of methane (DRM) over Ni/Al2O3 catalysts in a dielectric barrier discharge (DBD) non-thermal plasma reactor. A novel hybrid machine learning (ML) model is developed to optimize the plasma-catalytic DRM reaction with limited experimental data. To address the non-linear and complex nature of the plasma-catalytic DRM process, the hybrid ML model integrates three well-established algorithms: regression trees, support vector regression, and artificial neural networks. A genetic algorithm (GA) is then used to optimize the hyperparameters of each algorithm within the hybrid ML model. The ML model achieved excellent agreement with the experimental data, demonstrating its efficacy in accurately predicting and optimizing the DRM process. The model was subsequently used to investigate the impact of various operating parameters on the plasma-catalytic DRM performance. We found that the optimal discharge power (20 W), CO2/CH4 molar ratio (1.5), and Ni loading (7.8 wt%) resulted in the maximum energy yield at a total flow rate of 51 mL/min. Furthermore, we investigated the relative significance of each operating parameter on the performance of the plasmacatalytic DRM process. The results show that the total flow rate had the greatest influence on the conversion, with a significance exceeding 35% for each output, while the Ni loading had the least impact on the overall reaction performance. This hybrid model demonstrates a remarkable ability to extract valuable insights from limited datasets, enabling the development and optimization of more efficient and selective plasma-catalytic chemical processes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2024-04-25 | ||
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ISSN ![]() |
2095-4956 | ISBN | Additional Links | ||
Impact Factor | 13.1 | Times cited | Open Access | ||
Notes | This project received funding from the European Union’s Hori- zon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 813393. | Approved | Most recent IF: 13.1; 2024 IF: 2.594 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9124 | ||
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Author | Lobato, I.; Friedrich, T.; Van Aert, S. | ||||
Title | Deep convolutional neural networks to restore single-shot electron microscopy images | Type | A1 Journal article | ||
Year | 2024 | Publication | N P J Computational Materials | Abbreviated Journal | npj Comput Mater |
Volume | 10 | Issue | 1 | Pages | 10 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Advanced electron microscopy techniques, including scanning electron microscopes (SEM), scanning transmission electron microscopes (STEM), and transmission electron microscopes (TEM), have revolutionized imaging capabilities. However, achieving high-quality experimental images remains a challenge due to various distortions stemming from the instrumentation and external factors. These distortions, introduced at different stages of imaging, hinder the extraction of reliable quantitative insights. In this paper, we will discuss the main sources of distortion in TEM and S(T)EM images, develop models to describe them, and propose a method to correct these distortions using a convolutional neural network. We validate the effectiveness of our method on a range of simulated and experimental images, demonstrating its ability to significantly enhance the signal-to-noise ratio. This improvement leads to a more reliable extraction of quantitative structural information from the images. In summary, our findings offer a robust framework to enhance the quality of electron microscopy images, which in turn supports progress in structural analysis and quantification in materials science and biology. | ||||
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Language | Wos | 001138183000001 | Publication Date | 2024-01-09 | |
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2057-3960 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | OpenAccess | ||
Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S.V.A.). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G034621N, G0A7723N and EOS 40007495). S.V.A. acknowledges funding from the University of Antwerp Research Fund (BOF). The authors thank Lukas Grünewald for data acquisition and support for Fig. 7. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @c:irua:202714 | Serial | 8994 | ||
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Author | Yorulmaz, U.; Šabani, D.; Sevik, C.; Milošević, M.V. | ||||
Title | Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes | Type | A1 Journal article | ||
Year | 2024 | Publication | 2D materials | Abbreviated Journal | |
Volume | 11 | Issue | 3 | Pages | 035013-10 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures. | ||||
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Language | Wos | 001208053200001 | Publication Date | 2024-04-12 | |
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ISSN ![]() |
2053-1583 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.5 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5.5; 2024 IF: 6.937 | |||
Call Number | UA @ admin @ c:irua:205464 | Serial | 9153 | ||
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Author | Poppe, R.; Roth, N.; Neder, R.B.; Palatinus, L.; Iversen, B.B.; Hadermann, J. | ||||
Title | Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data | Type | A1 Journal article | ||
Year | 2024 | Publication | IUCrJ | Abbreviated Journal | |
Volume | 11 | Issue | 1 | Pages | 82-91 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Our study compares short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data. Nb0.84CoSb was chosen as a reference material. The correlations between neighbouring vacancies and the displacements of Sb and Co atoms were refined from the diffuse scattering using a Monte Carlo refinement in DISCUS. The difference between the Sb and Co displacements refined from the diffuse scattering and the Sb and Co displacements refined from the Bragg reflections in single-crystal X-ray diffraction data is 0.012 (7) angstrom for the refinement on diffuse scattering in single-crystal X-ray diffraction data and 0.03 (2) angstrom for the refinement on the diffuse scattering in single-crystal electron diffraction data. As electron diffraction requires much smaller crystals than X-ray diffraction, this opens up the possibility of refining short-range order parameters in many technologically relevant materials for which no crystals large enough for single-crystal X-ray diffraction are available. | ||||
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Language | Wos | 001168018300012 | Publication Date | 2023-12-14 | |
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2052-2525 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.9 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.9; 2024 IF: 5.793 | |||
Call Number | UA @ admin @ c:irua:205513 | Serial | 9170 | ||
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Author | Gerrits, N.; Jackson, B.; Bogaerts, A. | ||||
Title | Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces | Type | A1 Journal Article | ||
Year | 2024 | Publication | The Journal of Physical Chemistry Letters | Abbreviated Journal | J. Phys. Chem. Lett. |
Volume | 15 | Issue | 9 | Pages | 2566-2572 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations. | ||||
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Language | Wos | 001177959900001 | Publication Date | 2024-03-07 | |
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1948-7185 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 5.7 | Times cited | Open Access | ||
Notes | Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. | Approved | Most recent IF: 5.7; 2024 IF: 9.353 | ||
Call Number | PLASMANT @ plasmant @c:irua:204818 | Serial | 9114 | ||
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Author | Van den Hoek, J.; Daems, N.; Arnouts, S.; Hoekx, S.; Bals, S.; Breugelmans, T. | ||||
Title | Improving stability of CO₂ electroreduction by incorporating Ag NPs in N-doped ordered mesoporous carbon structures | Type | A1 Journal article | ||
Year | 2024 | Publication | ACS applied materials and interfaces | Abbreviated Journal | |
Volume | 16 | Issue | 6 | Pages | 6931-6947 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
Abstract | The electroreduction of carbon dioxide (eCO2RR) to CO using Ag nanoparticles as an electrocatalyst is promising as an industrial carbon capture and utilization (CCU) technique to mitigate CO2 emissions. Nevertheless, the long-term stability of these Ag nanoparticles has been insufficient despite initial high Faradaic efficiencies and/or partial current densities. To improve the stability, we evaluated an up-scalable and easily tunable synthesis route to deposit low-weight percentages of Ag nanoparticles (NPs) on and into the framework of a nitrogen-doped ordered mesoporous carbon (NOMC) structure. By exploiting this so-called nanoparticle confinement strategy, the nanoparticle mobility under operation is strongly reduced. As a result, particle detachment and agglomeration, two of the most pronounced electrocatalytic degradation mechanisms, are (partially) blocked and catalyst durability is improved. Several synthesis parameters, such as the anchoring agent, the weight percentage of Ag NPs, and the type of carbonaceous support material, were modified in a controlled manner to evaluate their respective impact on the overall electrochemical performance, with a strong emphasis on operational stability. The resulting powders were evaluated through electrochemical and physicochemical characterization methods, including X-ray diffraction (XRD), N2-physisorption, Inductively coupled plasma mass spectrometry (ICP-MS), scanning electron microscopy (SEM), SEM-energy-dispersive X-ray spectroscopy (SEM-EDS), high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM), STEM-EDS, electron tomography, and X-ray photoelectron spectroscopy (XPS). The optimized Ag/soft-NOMC catalysts showed both a promising selectivity (∼80%) and stability compared with commercial Ag NPs while decreasing the loading of the transition metal by more than 50%. The stability of both the 5 and 10 wt % Ag/soft-NOMC catalysts showed considerable improvements by anchoring the Ag NPs on and into a NOMC framework, resulting in a 267% improvement in CO selectivity after 72 h (despite initial losses) compared to commercial Ag NPs. These results demonstrate the promising strategy of anchoring Ag NPs to improve the CO selectivity during prolonged experiments due to the reduced mobility of the Ag NPs and thus enhanced stability. | ||||
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Language | Wos | 001158812100001 | Publication Date | 2023-12-21 | |
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1944-8244 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 9.5 | Times cited | Open Access | Not_Open_Access: Available from 21.06.2024 | |
Notes | Approved | Most recent IF: 9.5; 2024 IF: 7.504 | |||
Call Number | UA @ admin @ c:irua:202309 | Serial | 9045 | ||
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Author | Guerrero, R.M.; Lemir, I.D.; Carrasco, S.; Fernández-Ruiz, C.; Kavak, S.; Pizarro, P.; Serrano, D.P.; Bals, S.; Horcajada, P.; Pérez, Y. | ||||
Title | Scaling-Up Microwave-Assisted Synthesis of Highly Defective Pd@UiO-66-NH2Catalysts for Selective Olefin Hydrogenation under Ambient Conditions | Type | A1 Journal Article | ||
Year | 2024 | Publication | ACS Applied Materials & Interfaces | Abbreviated Journal | ACS Appl. Mater. Interfaces |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The need to develop green and cost-effective industrial catalytic processes has led to growing interest in preparing more robust, efficient, and selective heterogeneous catalysts at a large scale. In this regard, microwave-assisted synthesis is a fast method for fabricating heterogeneous catalysts (including metal oxides, zeolites, metal–organic frameworks, and supported metal nanoparticles) with enhanced catalytic properties, enabling synthesis scale-up. Herein, the synthesis of nanosized UiO-66-NH2 was optimized via a microwave-assisted hydrothermal method to obtain defective matrices essential for the stabilization of metal nanoparticles, promoting catalytically active sites for hydrogenation reactions (760 kg·m–3·day–1 space time yield, STY). Then, this protocol was scaled up in a multimodal microwave reactor, reaching 86% yield (ca. 1 g, 1450 kg·m–3·day–1 STY) in only 30 min. Afterward, Pd nanoparticles were formed in situ decorating the nanoMOF by an effective and fast microwave-assisted hydrothermal method, resulting in the formation of Pd@UiO-66-NH2 composites. Both the localization and oxidation states of Pd nanoparticles (NPs) in the MOF were achieved using high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), respectively. The optimal composite, loaded with 1.7 wt % Pd, exhibited an extraordinary catalytic activity (>95% yield, 100% selectivity) under mild conditions (1 bar H2, 25 °C, 1 h reaction time), not only in the selective hydrogenation of a variety of single alkenes (1-hexene, 1-octene, 1-tridecene, cyclohexene, and tetraphenyl ethylene) but also in the conversion of a complex mixture of alkenes (i.e., 1-hexene, 1-tridecene, and anethole). The results showed a powerful interaction and synergy between the active phase (Pd NPs) and the catalytic porous scaffold (UiO-66-NH2), which are essential for the selectivity and recyclability. | ||||
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Language | Wos | Publication Date | 2024-04-26 | ||
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1944-8244 | ISBN | Additional Links | ||
Impact Factor | 9.5 | Times cited | Open Access | ||
Notes | The authors gratefully acknowledge financial support from “Comunidad de Madrid” and European Regional Development Fund-FEDER through the project HUB MADRID+CIRCULAR; the State Research Agency (MCIN/AEI /10.13039/501100011033) through the grant with reference number CEX2019-000931-M received in the 2019 call for “Severo Ochoa Centres of Excellence” and “María de Maeztu Units of Excellence” of the State Programme for Knowledge Generation and Scientific and Technological Strengthening of the R&D&I System; and MICIU through the project “NAPOLION” (PID2022-139956OB-I00). S.K. acknowledges the Flemish Fund for Scientific Research (FWO Vlaanderen) through a PhD research grant (1181124N). | Approved | Most recent IF: 9.5; 2024 IF: 7.504 | ||
Call Number | EMAT @ emat @ | Serial | 9126 | ||
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Author | Tiwari, S.; Van de Put, M.; Sorée, B.; Hinkle, C.; Vandenberghe, W.G. | ||||
Title | Reduction of magnetic interaction due to clustering in doped transition-metal dichalcogenides : a case study of Mn-, V-, and Fe-doped WSe₂ | Type | A1 Journal article | ||
Year | 2024 | Publication | ACS applied materials and interfaces | Abbreviated Journal | |
Volume | 16 | Issue | 4 | Pages | 4991-4998 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Using Hubbard-U-corrected density functional theory calculations, lattice Monte Carlo simulations, and spin Monte Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2 doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopant, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in Fe-, Mn-, and V-doped WSe2 in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2 becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms. | ||||
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Language | Wos | 001155511900001 | Publication Date | 2024-01-18 | |
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1944-8244 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 9.5 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 9.5; 2024 IF: 7.504 | |||
Call Number | UA @ admin @ c:irua:203830 | Serial | 9169 | ||
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Author | Ni, S.; Houwman, E.; Gauquelin, N.; Chezganov, D.; Van Aert, S.; Verbeeck, J.; Rijnders, G.; Koster, G. | ||||
Title | Stabilizing perovskite Pb(Mg0.33Nb0.67)O3-PbTiO3 thin films by fast deposition and tensile mismatched growth template | Type | A1 Journal article | ||
Year | 2024 | Publication | ACS applied materials and interfaces | Abbreviated Journal | |
Volume | 16 | Issue | 10 | Pages | 12744-12753 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Because of its low hysteresis, high dielectric constant, and strong piezoelectric response, Pb(Mg1/3Nb2/3)O-3-PbTiO3 (PMN-PT) thin films have attracted considerable attention for the application in PiezoMEMS, field-effect transistors, and energy harvesting and storage devices. However, it remains a great challenge to fabricate phase-pure, pyrochlore-free PMN-PT thin films. In this study, we demonstrate that a high deposition rate, combined with a tensile mismatched template layer can stabilize the perovskite phase of PMN-PT films and prevent the nucleation of passive pyrochlore phases. We observed that an accelerated deposition rate promoted mixing of the B-site cation and facilitated relaxation of the compressively strained PMN-PT on the SrTiO3 (STO) substrate in the initial growth layer, which apparently suppressed the initial formation of pyrochlore phases. By employing La-doped-BaSnO3 (LBSO) as the tensile mismatched buffer layer, 750 nm thick phase-pure perovskite PMN-PT films were synthesized. The resulting PMN-PT films exhibited excellent crystalline quality close to that of the STO substrate. | ||||
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Language | Wos | 001176343700001 | Publication Date | 2024-02-29 | |
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1944-8244 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 9.5 | Times cited | Open Access | ||
Notes | We would like to acknowledge the Netherlands Organization for Scientific Research (NWO) for the financial support of this work. This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No. 823717-ESTEEM3. | Approved | Most recent IF: 9.5; 2024 IF: 7.504 | ||
Call Number | UA @ admin @ c:irua:204754 | Serial | 9174 | ||
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Author | Vlasov, E.; Heyvaert, W.; Ni, B.; Van Gordon, K.; Girod, R.; Verbeeck, J.; Liz-Marzán, L.M.; Bals, S. | ||||
Title | High-Throughput Morphological Chirality Quantification of Twisted and Wrinkled Gold Nanorods | Type | A1 Journal Article | ||
Year | 2024 | Publication | ACS Nano | Abbreviated Journal | ACS Nano |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | Chirality in gold nanostructures offers an exciting opportunity to tune their differential optical response to left- and right-handed circularly polarized light, as well as their interactions with biomolecules and living matter. However, tuning and understanding such interactions demands quantification of the structural features that are responsible for the chiral behavior. Electron tomography (ET) enables structural characterization at the single-particle level and has been used to quantify the helicity of complex chiral nanorods. However, the technique is time-consuming and consequently lacks statistical value. To address this issue, we introduce herein a high-throughput methodology that combines images acquired by secondary electron-based electron beam-induced current (SEEBIC) with quantitative image analysis. As a result, the geometric chirality of hundreds of nanoparticles can be quantified in less than 1 h. When combining the drastic gain in data collection efficiency of SEEBIC with a limited number of ET data sets, a better understanding of how the chiral structure of individual chiral nanoparticles translates into the ensemble chiroptical response can be reached. | ||||
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Language | Wos | Publication Date | 2024-04-26 | ||
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1936-0851 | ISBN | Additional Links | ||
Impact Factor | 17.1 | Times cited | Open Access | ||
Notes | The authors acknowledge financial support by the European Research Council (ERC CoG No. 815128 REALNANO to S.B.) and from MCIN/AEI/10.13039/501100011033 (Grant PID2020-117779RB-I00 to L.M.L.-M and FPI Fellowship PRE2021-097588 to K.V.G.). Funded by the European Union under Project 101131111 − DELIGHT, JV acknowledges the eBEAM project supported by the European Union’s Horizon 2020 research and innovation program FETPROACT-EIC-07- 2020: emerging paradigms and communities. | Approved | Most recent IF: 17.1; 2024 IF: 13.942 | ||
Call Number | EMAT @ emat @ | Serial | 9121 | ||
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Author | Sethu, K.K.V.; Yasin, F.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K.; Couet, S. | ||||
Title | Spin-orbit torque vector quantification in nanoscale magnetic tunnel junctions | Type | A1 Journal article | ||
Year | 2024 | Publication | ACS nano | Abbreviated Journal | |
Volume | 18 | Issue | 21 | Pages | 13506-13516 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Spin-orbit torques (SOT) allow ultrafast, energy-efficient toggling of magnetization state by an in-plane charge current for applications such as magnetic random-access memory (SOT-MRAM). Tailoring the SOT vector comprising of antidamping (T-AD) and fieldlike (T-FL) torques could lead to faster, more reliable, and low-power SOT-MRAM. Here, we establish a method to quantify the longitudinal (T-AD) and transverse (T-FL) components of the SOT vector and its efficiency chi(AD) and chi(FL), respectively, in nanoscale three-terminal SOT magnetic tunnel junctions (SOT-MTJ). Modulation of nucleation or switching field (B-SF) for magnetization reversal by SOT effective fields (B-SOT) leads to the modification of SOT-MTJ hysteresis loop behavior from which chi(AD) and chi(FL) are quantified. Surprisingly, in nanoscale W/CoFeB SOT-MTJ, we find chi(FL) to be (i) twice as large as chi(AD) and (ii) 6 times as large as chi(FL) in micrometer-sized W/CoFeB Hall-bar devices. Our quantification is supported by micromagnetic and macrospin simulations which reproduce experimental SOT-MTJ Stoner-Wohlfarth astroid behavior only for chi(FL) > chi(AD). Additionally, from the threshold current for current-induced magnetization switching with a transverse magnetic field, we show that in SOT-MTJ, T-FL plays a more prominent role in magnetization dynamics than T-AD. Due to SOT-MRAM geometry and nanodimensionality, the potential role of nonlocal spin Hall spin current accumulated adjacent to the SOT-MTJ in the mediation of T-FL and chi(FL) amplification merits to be explored. | ||||
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Language | Wos | 001226121700001 | Publication Date | 2024-05-15 | |
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1936-0851 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 17.1 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 17.1; 2024 IF: 13.942 | |||
Call Number | UA @ admin @ c:irua:205980 | Serial | 9173 | ||
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Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
Volume | 128 | Issue | 21 | Pages | 8611-8620 |
Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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Language | Wos | Publication Date | 2024-05-30 | ||
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1932-7447 | ISBN | Additional Links | ||
Impact Factor | 3.7 | Times cited | Open Access | ||
Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
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Author | Xu, W.; Van Alphen, S.; Galvita, V.V.; Meynen, V.; Bogaerts, A. | ||||
Title | Effect of Gas Composition on Temperature and CO2Conversion in a Gliding Arc Plasmatron reactor: Insights for Post‐Plasma Catalysis from Experiments and Computation | Type | A1 Journal Article | ||
Year | 2024 | Publication | ChemSusChem | Abbreviated Journal | ChemSusChem |
Volume | Issue | Pages | |||
Keywords | A1 Journal Article; CO2 conversion · Plasma · Gliding arc plasmatron · Temperature profiles · Computational modelling; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | Plasma‐based CO<sub>2</sub>conversion has attracted increasing interest. However, to understand the impact of plasma operation on post‐plasma processes, we studied the effect of adding N<sub>2</sub>, N<sub>2</sub>/CH<sub>4</sub>and N<sub>2</sub>/CH<sub>4</sub>/H<sub>2</sub>O to a CO<sub>2</sub>gliding arc plasmatron (GAP) to obtain valuable insights into their impact on exhaust stream composition and temperature, which will serve as feed gas and heat for post‐plasma catalysis (PPC). Adding N<sub>2</sub>improves the CO<sub>2</sub>conversion from 4 % to 13 %, and CH<sub>4</sub>addition further promotes it to 44 %, and even to 61 % at lower gas flow rate (6 L/min), allowing a higher yield of CO and hydrogen for PPC. The addition of H<sub>2</sub>O, however, reduces the CO<sub>2</sub>conversion from 55 % to 22 %, but it also lowers the energy cost, from 5.8 to 3 kJ/L. Regarding the temperature at 4.9 cm post‐plasma, N<sub>2</sub>addition increases the temperature, while the CO<sub>2</sub>/CH<sub>4</sub>ratio has no significant effect on temperature. We also calculated the temperature distribution with computational fluid dynamics simulations. The obtained temperature profiles (both experimental and calculated) show a decreasing trend with distance to the exhaust and provide insights in where to position a PPC bed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001200297300001 | Publication Date | 2024-04-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1864-5631 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 8.4 | Times cited | Open Access | ||
Notes | We acknowledge the VLAIO Catalisti Moonshot project D2M and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692) for financial support. We acknowledge Gilles Van Loon for his help to make the quartz and steel devices for the reactor. Vladimir V. Galvita also acknowledges a personal grant from the Research Fund of Ghent University (BOF; 01N16319). | Approved | Most recent IF: 8.4; 2024 IF: 7.226 | ||
Call Number | PLASMANT @ plasmant @c:irua:205101 | Serial | 9128 | ||
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Author | Deben, C.; Freire Boullosa, L.; Rodrigues Fortes, F.; Cardenas De La Hoz, E.; Le Compte, M.; Seghers, S.; Peeters, M.; Vanlanduit, S.; Lin, A.; Dijkstra, K.K.; Van Schil, P.; Hendriks, J.M.H.; Prenen, H.; Roeyen, G.; Lardon, F.; Smits, E. | ||||
Title | Auranofin repurposing for lung and pancreatic cancer : low CA12 expression as a marker of sensitivity in patient-derived organoids, with potentiated efficacy by AKT inhibition | Type | A1 Journal article | ||
Year | 2024 | Publication | Journal of Experimental and Clinical Cancer Research | Abbreviated Journal | |
Volume | 43 | Issue | 1 | Pages | 88-15 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Center for Oncological Research (CORE) | ||||
Abstract | Background This study explores the repurposing of Auranofin (AF), an anti-rheumatic drug, for treating non-small cell lung cancer (NSCLC) adenocarcinoma and pancreatic ductal adenocarcinoma (PDAC). Drug repurposing in oncology offers a cost-effective and time-efficient approach to developing new cancer therapies. Our research focuses on evaluating AF's selective cytotoxicity against cancer cells, identifying RNAseq-based biomarkers to predict AF response, and finding the most effective co-therapeutic agents for combination with AF. Methods Our investigation employed a comprehensive drug screening of AF in combination with eleven anticancer agents in cancerous PDAC and NSCLC patient-derived organoids (n = 7), and non-cancerous pulmonary organoids (n = 2). Additionally, we conducted RNA sequencing to identify potential biomarkers for AF sensitivity and experimented with various drug combinations to optimize AF's therapeutic efficacy. Results The results revealed that AF demonstrates a preferential cytotoxic effect on NSCLC and PDAC cancer cells at clinically relevant concentrations below 1 µM, sparing normal epithelial cells. We identified Carbonic Anhydrase 12 (CA12) as a significant RNAseq-based biomarker, closely associated with the NF-κB survival signaling pathway, which is crucial in cancer cell response to oxidative stress. Our findings suggest that cancer cells with low CA12 expression are more susceptible to AF treatment. Furthermore, the combination of AF with the AKT inhibitor MK2206 was found to be particularly effective, exhibiting potent and selective cytotoxic synergy, especially in tumor organoid models classified as intermediate responders to AF, without adverse effects on healthy organoids. Conclusion Our research offers valuable insights into the use of AF for treating NSCLC and PDAC. It highlights AF's cancer cell selectivity, establishes CA12 as a predictive biomarker for AF sensitivity, and underscores the enhanced efficacy of AF when combined with MK2206 and other therapeutics. These findings pave the way for further exploration of AF in cancer treatment, particularly in identifying patient populations most likely to benefit from its use and in optimizing combination therapies for improved patient outcomes. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001190581500001 | Publication Date | 2024-03-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1756-9966 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:204924 | Serial | 9136 | ||
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Author | Osorio-Tejada, J.; Escriba-Gelonch, M.; Vertongen, R.; Bogaerts, A.; Hessel, V. | ||||
Title | CO₂ conversion to CO via plasma and electrolysis : a techno-economic and energy cost analysis | Type | A1 Journal article | ||
Year | 2024 | Publication | Energy & environmental science | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001218045900001 | Publication Date | 2024-05-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1754-5692; 1754-5706 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 32.5 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 32.5; 2024 IF: 29.518 | |||
Call Number | UA @ admin @ c:irua:205986 | Serial | 9138 | ||
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Author | Smets, B.; Boschker, H.T.S.; Wetherington, M.T.; Lelong, G.; Hidalgo-Martinez, S.; Polerecky, L.; Nuyts, G.; De Wael, K.; Meysman, F.J.R. | ||||
Title | Multi-wavelength Raman microscopy of nickel-based electron transport in cable bacteria | Type | A1 Journal article | ||
Year | 2024 | Publication | Frontiers in microbiology | Abbreviated Journal | |
Volume | 15 | Issue | Pages | 1208033-16 | |
Keywords | A1 Journal article | ||||
Abstract | Cable bacteria embed a network of conductive protein fibers in their cell envelope that efficiently guides electron transport over distances spanning up to several centimeters. This form of long-distance electron transport is unique in biology and is mediated by a metalloprotein with a sulfur-coordinated nickel (Ni) cofactor. However, the molecular structure of this cofactor remains presently unknown. Here, we applied multi-wavelength Raman microscopy to identify cell compounds linked to the unique cable bacterium physiology, combined with stable isotope labeling, and orientation-dependent and ultralow-frequency Raman microscopy to gain insight into the structure and organization of this novel Ni-cofactor. Raman spectra of native cable bacterium filaments reveal vibrational modes originating from cytochromes, polyphosphate granules, proteins, as well as the Ni-cofactor. After selective extraction of the conductive fiber network from the cell envelope, the Raman spectrum becomes simpler, and primarily retains vibrational modes associated with the Ni-cofactor. These Ni-cofactor modes exhibit intense Raman scattering as well as a strong orientation-dependent response. The signal intensity is particularly elevated when the polarization of incident laser light is parallel to the direction of the conductive fibers. This orientation dependence allows to selectively identify the modes that are associated with the Ni-cofactor. We identified 13 such modes, some of which display strong Raman signals across the entire range of applied wavelengths (405–1,064 nm). Assignment of vibrational modes, supported by stable isotope labeling, suggest that the structure of the Ni-cofactor shares a resemblance with that of nickel bis(1,2-dithiolene) complexes. Overall, our results indicate that cable bacteria have evolved a unique cofactor structure that does not resemble any of the known Ni-cofactors in biology. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001189511900001 | Publication Date | 2024-03-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1664-302x | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:205115 | Serial | 9214 | ||
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Author | Yang, C.-Q.; Yin, Z.-W.; Li, W.; Cui, W.-J.; Zhou, X.-G.; Wang, L.-D.; Zhi, R.; Xu, Y.-Y.; Tao, Z.-W.; Sang, X.; Cheng, Y.-B.; Van Tendeloo, G.; Hu, Z.-Y.; Su, B.-L. | ||||
Title | Atomically deciphering the phase segregation in mixed halide perovskite | Type | A1 Journal article | ||
Year | 2024 | Publication | Advanced functional materials | Abbreviated Journal | |
Volume | Issue | Pages | 1-10 | ||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Mixed-halide perovskites show promising applications in tandem solar cells owing to their adjustable bandgap. One major obstacle to their commercialization is halide phase segregation, which results in large open-circuit voltage deficiency and J-V hysteresis. However, the ambiguous interplay between structural origin and phase segregation often results in aimless and unspecific optimization strategies for the device's performance and stability. An atomic scale is directly figured out the abundant Ruddlesden-Popper anti-phase boundaries (RP-APBs) within a CsPbIBr2 polycrystalline film and revealed that phase segregation predominantly occurs at RP-APB-enriched interfaces due to the defect-mediated lattice strain. By compensating their structural lead halide, such RP-APBs are eliminated, and the decreasing of strain can be observed, resulting in the suppression of halide phase segregation. The present work provides the deciphering to precisely regulate the perovskite atomic structure for achieving photo-stable mixed halide wide-bandgap perovskites of high-efficiency tandem solar cell commercial applications. The phase segregation in mixed halide perovskite film predominantly occurs at Ruddlesden-Popper anti-phase boundaries (RP-APBs)-enriched interfaces due to the defect-mediated lattice strain. The RP-APBs defects can be eliminated by compensating for their structural lead halide deficiency, resulting in the suppression of halide phase segregation. image | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001200673300001 | Publication Date | 2024-04-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1616-301x | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 19 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 19; 2024 IF: 12.124 | |||
Call Number | UA @ admin @ c:irua:205509 | Serial | 9134 | ||
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Author | Wang, G.; Xie, C.; Wang, H.; Li, Q.; Xia, F.; Zeng, W.; Peng, H.; Van Tendeloo, G.; Tan, G.; Tian, J.; Wu, J. | ||||
Title | Mitigated oxygen loss in lithium-rich manganese-based cathode enabled by strong Zr-O affinity | Type | A1 Journal article | ||
Year | 2024 | Publication | Advanced functional materials | Abbreviated Journal | |
Volume | Issue | Pages | 2313672 | ||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Oxygen loss is a serious problem of lithium-rich layered oxide (LLO) cathodes, as the high capacity of LLO relies on reversible oxygen redox. Oxygen release can occur at the surface leading to the formation of spinel or rock salt structures. Also, the lattice oxygen will usually become unstable after long cycling, which remains a major roadblock in the application of LLO. Here, it is shown that Zr doping is an effective strategy to retain lattice oxygen in LLO due to the high affinity between Zr and O. A simple sol-gel method is used to dope Zr4+ into the LLOs to adjust the local electronic structure and inhibit the diffusion of oxygen anions to the surface during cycling. Compared with untreated LLOs, LLO-Zr cathodes exhibit a higher cycling stability, with 94% capacity retention after 100 cycles at 0.4 C, up to 223 mAh g-1 at 1 C, and 88% capacity retention after 300 cycles. Theoretical calculations show that due to the strong Zr-O covalent bonding, the formation energy of oxygen vacancies has effectively increased and the loss of lattice oxygen under high voltage can be suppressed. This study provides a simple method for developing high-capacity and cyclability Li-rich cathode materials for lithium-ion batteries. Oxygen release can occur at the cathode surface leading to the formation of spinel or rock salt structures. Here, it is shown that Zr doping is an effective strategy to retain lattice oxygen in lithium-rich layered oxides (LLO) due to the high affinity between Zr and O. LLO-Zr exhibit higher cycling stability, with 88% capacity retention after 300 cycles at 1 C. image | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001159843800001 | Publication Date | 2024-02-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1616-301x | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 19 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 19; 2024 IF: 12.124 | |||
Call Number | UA @ admin @ c:irua:203812 | Serial | 9161 | ||
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Author | Arisnabarreta, N.; Hao, Y.; Jin, E.; Salame, A.; Muellen, K.; Robert, M.; Lazzaroni, R.; Van Aert, S.; Mali, K.S.; De Feyter, S. | ||||
Title | Single-layered imine-linked porphyrin-based two-dimensional covalent organic frameworks targeting CO₂ reduction | Type | A1 Journal article | ||
Year | 2024 | Publication | Advanced energy materials | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | The reduction of carbon dioxide (CO2) using porphyrin-containing 2D covalent organic frameworks (2D-COFs) catalysts is widely explored nowadays. While these framework materials are normally fabricated as powders followed by their uncontrolled surface heterogenization or directly grown as thin films (thickness >200 nm), very little is known about the performance of substrate-supported single-layered (approximate to 0.5 nm thickness) 2D-COFs films (s2D-COFs) due to its highly challenging synthesis and characterization protocols. In this work, a fast and straightforward fabrication method of porphyrin-containing s2D-COFs is demonstrated, which allows their extensive high-resolution visualization via scanning tunneling microscopy (STM) in liquid conditions with the support of STM simulations. The as-prepared single-layered film is then employed as a cathode for the electrochemical reduction of CO2. Fe porphyrin-containing s2D-COF@graphite used as a single-layered heterogeneous catalyst provided moderate-to-high carbon monoxide selectivity (82%) and partial CO current density (5.1 mA cm(-2)). This work establishes the value of using single-layered films as heterogene ous catalysts and demonstrates the possibility of achieving high performance in CO2 reduction even with extremely low catalyst loadings. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001177577200001 | Publication Date | 2024-02-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1614-6832; 1614-6840 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 27.8 | Times cited | Open Access | ||
Notes | N.A. acknowledges a postdoctoral fellowship from the Research Foundation- Flanders (FWO) via grant 12ZS623N. S.D.F. acknowledges support from FWO (G0A4120N, G0H2122N, G0A5U24N), KU Leuven Internal Funds (grants C14/18/06, C14/19/079, C14/23/090), European Union under the Horizon Europe grant 101046231 (FantastiCOF), and M-ERA.NET via FWO (G0K9822N). S.D.F., K.M., Y.H., R.L., and S.V.A. were thankful to the FWO and FNRS for the financial support through the EOS program (grant 30489208, 40007495). Research in Mons was also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif- CÉCI, and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). E.J. appreciated the support from the Alexander von Humboldt Foundation, the Max Planck Society, the FLAG-ERA Grant OPERA by DFG 437130745, the National Natural Science Foundation of China (22288101), and the 111 Project (B17020). Partial financial support to M.R. from the Institut Universitaire de France (IUF) was warmly thanked. | Approved | Most recent IF: 27.8; 2024 IF: 16.721 | ||
Call Number | UA @ admin @ c:irua:204856 | Serial | 9172 | ||
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Author | Morais, E.; Bogaerts, A. | ||||
Title | Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas | Type | A1 Journal article | ||
Year | 2024 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Processes & Polymers |
Volume | 21 | Issue | 1 | Pages | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001091258700001 | Publication Date | 2023-10-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.5 | Times cited | Open Access | Not_Open_Access | |
Notes | We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power‐to‐Olefins” (P2O; HBC.2020.2620) and funding from the Independent Research Fund Denmark (project nr. 0217‐00231B). | Approved | Most recent IF: 3.5; 2024 IF: 2.846 | ||
Call Number | PLASMANT @ plasmant @c:irua:201192 | Serial | 8983 | ||
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Author | Chai, Z.-N.; Wang, X.-C.; Yusupov, M.; Zhang, Y.-T. | ||||
Title | Unveiling the interaction mechanisms of cold atmospheric plasma and amino acids by machine learning | Type | A1 Journal article | ||
Year | 2024 | Publication | Plasma processes and polymers | Abbreviated Journal | |
Volume | Issue | Pages | 1-26 | ||
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Plasma medicine has attracted tremendous interest in a variety of medical conditions, ranging from wound healing to antimicrobial applications, even in cancer treatment, through the interactions of cold atmospheric plasma (CAP) and various biological tissues directly or indirectly. The underlying mechanisms of CAP treatment are still poorly understood although the oxidative effects of CAP with amino acids, peptides, and proteins have been explored experimentally. In this study, machine learning (ML) technology is introduced to efficiently unveil the interaction mechanisms of amino acids and reactive oxygen species (ROS) in seconds based on the data obtained from the reactive molecular dynamics (MD) simulations, which are performed to probe the interaction of five types of amino acids with various ROS on the timescale of hundreds of picoseconds but with the huge computational load of several days. The oxidative reactions typically start with H-abstraction, and the details of the breaking and formation of chemical bonds are revealed; the modification types, such as nitrosylation, hydroxylation, and carbonylation, can be observed. The dose effects of ROS are also investigated by varying the number of ROS in the simulation box, indicating agreement with the experimental observation. To overcome the limits of timescales and the size of molecular systems in reactive MD simulations, a deep neural network (DNN) with five hidden layers is constructed according to the reaction data and employed to predict the type of oxidative modification and the probability of occurrence only in seconds as the dose of ROS varies. The well-trained DNN can effectively and accurately predict the oxidative processes and productions, which greatly improves the computational efficiency by almost ten orders of magnitude compared with the reactive MD simulation. This study shows the great potential of ML technology to efficiently unveil the underpinning mechanisms in plasma medicine based on the data from reactive MD simulations or experimental measurements. In this study, since reactive molecular dynamics simulation can currently only describe interactions between a few hundred atoms in a few hundred picoseconds, deep neural networks (DNN) are introduced to enhance the simulation results by predicting more data efficiently. image | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001202061200001 | Publication Date | 2024-04-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1612-8850 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.5 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.5; 2024 IF: 2.846 | |||
Call Number | UA @ admin @ c:irua:205512 | Serial | 9181 | ||
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Author | Leinders, G.; Grendal, O.G.; Arts, I.; Bes, R.; Prozheev, I.; Orlat, S.; Fitch, A.; Kvashnina, K.; Verwerft, M. | ||||
Title | Refinement of the uranium dispersion corrections from anomalous diffraction | Type | A1 Journal Article | ||
Year | 2024 | Publication | Journal of Applied Crystallography | Abbreviated Journal | J Appl Cryst |
Volume | 57 | Issue | 2 | Pages | 284-295 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | The evolution of the uranium chemical state in uranium compounds, principally in the oxides, is of concern in the context of nuclear fuel degradation under storage and repository conditions, and in accident scenarios. The U–O system shows complicated phase relations between single-valence uranium dioxide (UO<sub>2</sub>) and different mixed-valence compounds (<italic>e.g.</italic>U<sub>4</sub>O<sub>9</sub>, U<sub>3</sub>O<sub>7</sub>and U<sub>3</sub>O<sub>8</sub>). To try resolving the electronic structure associated with unique atomic positions, a combined application of diffraction and spectroscopic techniques, such as diffraction anomalous fine structure (DAFS), can be considered. Reported here is the application of two newly developed routines for assessing a DAFS data set, with the aim of refining the uranium X-ray dispersion corrections. High-resolution anomalous diffraction data were acquired from polycrystalline powder samples of UO<sub>2</sub>(containing tetravalent uranium) and potassium uranate (KUO<sub>3</sub>, containing pentavalent uranium) using synchrotron radiation in the vicinity of the U<italic>L</italic><sub>3</sub>edge (17.17 keV). Both routines are based on an iterative refinement of the dispersion corrections, but they differ in either using the intensity of a selection of reflections or doing a full-pattern (Rietveld method) refinement. The uranium dispersion corrections obtained using either method are in excellent agreement with each other, and they show in great detail the chemical shifts and differences in fine structure expected for tetravalent and pentavalent uranium. This approach may open new possibilities for the assessment of other, more complicated, materials such as mixed-valence compounds. Additionally, the DAFS methodology can offer a significant resource optimization because each data set contains both structural (diffraction) and chemical (spectroscopy) information, which can avoid the requirement to use multiple experimental stations at synchrotron sources. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001208800100008 | Publication Date | 2024-04-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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ISSN ![]() |
1600-5767 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.1 | Times cited | Open Access | ||
Notes | FPS Economy, SF-CORMOD; | Approved | Most recent IF: 6.1; 2024 IF: 2.495 | ||
Call Number | EMAT @ emat @c:irua:206011 | Serial | 9127 | ||
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Author | Pankratov, D.; Hidalgo Martinez, S.; Karman, C.; Gerzhik, A.; Gomila, G.; Trashin, S.; Boschker, H.T.S.; Geelhoed, J.S.; Mayer, D.; De Wael, K.; Meysman, F.J.R. | ||||
Title | The organo-metal-like nature of long-range conduction in cable bacteria | Type | A1 Journal article | ||
Year | 2024 | Publication | Bioelectrochemistry: an international journal devoted to electrochemical aspects of biology and biological aspects of electrochemistry | Abbreviated Journal | |
Volume | 157 | Issue | Pages | 108675-10 | |
Keywords | A1 Journal article | ||||
Abstract | Cable bacteria are filamentous, multicellular microorganisms that display an exceptional form of biological electron transport across centimeter-scale distances. Currents are guided through a network of nickel-containing protein fibers within the cell envelope. Still, the mechanism of long-range conduction remains unresolved. Here, we characterize the conductance of the fiber network under dry and wet, physiologically relevant, conditions. Our data reveal that the fiber conductivity is high (median value: 27 S cm−1; range: 2 to 564 S cm−1), does not show any redox signature, has a low thermal activation energy (Ea = 69 ± 23 meV), and is not affected by humidity or the presence of ions. These features set the nickel-based conduction mechanism in cable bacteria apart from other known forms of biological electron transport. As such, conduction resembles that of an organic semi-metal with a high charge carrier density. Our observation that biochemistry can synthesize an organo-metal-like structure opens the way for novel bio-based electronic technologies. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2024-02-25 | ||
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Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1567-5394 | ISBN | Additional Links | UA library record | |
Impact Factor | 5 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5; 2024 IF: 3.346 | |||
Call Number | UA @ admin @ c:irua:205117 | Serial | 9215 | ||
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Author | Thiruvottriyur Shanmugam, S.; Campos, R.; Trashin, S.; Daems, E.; Carneiro, D.; Fraga, A.; Ribeiro, R.; De Wael, K. | ||||
Title | Singlet oxygen-based photoelectrochemical detection of miRNAs in prostate cancer patients’ plasma : a novel diagnostic tool for liquid biopsy | Type | A1 Journal article | ||
Year | 2024 | Publication | Bioelectrochemistry: an international journal devoted to electrochemical aspects of biology and biological aspects of electrochemistry | Abbreviated Journal | |
Volume | 158 | Issue | Pages | 108698-108699 | |
Keywords | A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
Abstract | Dysregulation of miRNA expression occurs in many cancers, making miRNAs useful in cancer diagnosis and therapeutic guidance. In a clinical context using methods such as polymerase chain reaction (PCR), the limited amount of miRNAs in circulation often limits their quantification. Here, we present a PCR-free and sensitive singlet oxygen (1O2)-based strategy for the detection and quantification of miRNAs in untreated human plasma from patients diagnosed with prostate cancer. A target miRNA is specifically captured by functionalised magnetic beads and a detection oligonucleotide probe in a sandwich-like format. The formed complex is concentrated at the sensor surface via magnetic beads, providing an interface for the photoinduced redox signal amplification. The detection oligonucleotide probe bears a molecular photosensitiser, which produces 1O2 upon illumination, oxidising a redox reporter and creating a redox cycling loop, allowing quantification of pM level miRNA in diluted human plasma within minutes after hybridisation and without target amplification. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2024-04-04 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1567-5394 | ISBN | Additional Links | UA library record | |
Impact Factor | 5 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 5; 2024 IF: 3.346 | |||
Call Number | UA @ admin @ c:irua:205281 | Serial | 9229 | ||
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Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
Title | Capillary Condensation of Water in Graphene Nanocapillaries | Type | A1 Journal Article | ||
Year | 2024 | Publication | Nano Letters | Abbreviated Journal | Nano Lett. |
Volume | 24 | Issue | 18 | Pages | 5625-5630 |
Keywords | A1 Journal Article; CMT | ||||
Abstract | Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure. To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 2024-05-08 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1530-6984 | ISBN | Additional Links | ||
Impact Factor | 10.8 | Times cited | Open Access | ||
Notes | This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | ||
Call Number | UA @ lucian @ | Serial | 9123 | ||
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Author | Li, C.; Lyu, Y.-Y.; Yue, W.-C.; Huang, P.; Li, H.; Li, T.; Wang, C.-G.; Yuan, Z.; Dong, Y.; Ma, X.; Tu, X.; Tao, T.; Dong, S.; He, L.; Jia, X.; Sun, G.; Kang, L.; Wang, H.; Peeters, F.M.; Milošević, M.V.; Wu, P.; Wang, Y.-L. | ||||
Title | Unconventional superconducting diode effects via antisymmetry and antisymmetry breaking | Type | A1 Journal article | ||
Year | 2024 | Publication | Nano letters | Abbreviated Journal | |
Volume | 24 | Issue | 14 | Pages | 4108-4116 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | Symmetry breaking plays a pivotal role in unlocking intriguing properties and functionalities in material systems. For example, the breaking of spatial and temporal symmetries leads to a fascinating phenomenon: the superconducting diode effect. However, generating and precisely controlling the superconducting diode effect pose significant challenges. Here, we take a novel route with the deliberate manipulation of magnetic charge potentials to realize unconventional superconducting flux-quantum diode effects. We achieve this through suitably tailored nanoengineered arrays of nanobar magnets on top of a superconducting thin film. We demonstrate the vital roles of inversion antisymmetry and its breaking in evoking unconventional superconducting effects, namely a magnetically symmetric diode effect and an odd-parity magnetotransport effect. These effects are nonvolatilely controllable through in situ magnetization switching of the nanobar magnets. Our findings promote the use of antisymmetry (breaking) for initiating unconventional superconducting properties, paving the way for exciting prospects and innovative functionalities in superconducting electronics. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001193010700001 | Publication Date | 2024-03-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1530-6984 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 10.8 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 10.8; 2024 IF: 12.712 | |||
Call Number | UA @ admin @ c:irua:205553 | Serial | 9180 | ||
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Author | Koirala, B.; Rasti, B.; Bnoulkacem, Z.; de Lima Ribeiro, A.; Madriz, Y.; Herrmann, E.; Gestels, A.; De Kerf, T.; Lorenz, S.; Fuchs, M.; Janssens, K.; Steenackers, G.; Gloaguen, R.; Scheunders, P. | ||||
Title | A multisensor hyperspectral benchmark dataset for unmixing of intimate mixtures | Type | A1 Journal article | ||
Year | 2024 | Publication | IEEE sensors journal | Abbreviated Journal | |
Volume | 24 | Issue | 4 | Pages | 4694-4710 |
Keywords | A1 Journal article; Engineering sciences. Technology; Vision lab; Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
Abstract | Optical hyperspectral cameras capture the spectral reflectance of materials. 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 laboratory ground truth dataset of intimately mixed mineral powders. For this, five clay powders (Kaolin, Roof clay, Red clay, mixed clay, and Calcium hydroxide) were mixed homogeneously to prepare 325 samples of 60 binary, 150 ternary, 100 quaternary, and 15 quinary mixtures. Thirteen different hyperspectral sensors have been used to acquire the reflectance spectra of these mixtures in the visible, near, short, mid, and long-wavelength infrared regions (350-15385) nm. Overlaps in wavelength regions due to the operational ranges of each sensor and variations in acquisition conditions resulted in a large amount of spectral variability. Ground truth composition is given by construction, but to verify that the generated samples are sufficiently homogeneous, XRD and XRF elemental analysis is performed. We believe these data will be beneficial for validating advanced methods for nonlinear unmixing and material composition estimation, including studying spectral variability and training supervised unmixing approaches. The datasets can be downloaded from the following link: https://github.com/VisionlabHyperspectral/Multisensor_datasets. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001173599400063 | Publication Date | 2023-12-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1530-437x; 1558-1748 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 4.3 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 4.3; 2024 IF: 2.512 | |||
Call Number | UA @ admin @ c:irua:203094 | Serial | 9059 | ||
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Author | Fang, W.; Wang, X.; Li, S.; Hao, Y.; Yang, Y.; Zhao, W.; Liu, R.; Li, D.; Li, C.; Gao, X.; Wang, L.; Guo, H.; Yi, Y. | ||||
Title | Plasma-catalytic one-step steam reforming of CH₄ to CH₃OH and H₂ promoted by oligomerized [Cu-O-Cu] species on zeolites | Type | A1 Journal article | ||
Year | 2024 | Publication | Green chemistry : cutting-edge research for a greener sustainable future | Abbreviated Journal | |
Volume | 26 | Issue | 9 | Pages | 5150-5154 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Oligomerized [Cu-O-Cu] species are reported to be efficient in promoting plasma catalytic one-step steam reforming of methane to methanol and hydrogen, achieving 6.8% CH4 conversion and 73.1% CH3OH selectivity without CO2. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001195192800001 | Publication Date | 2024-04-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1463-9262; 1463-9270 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 9.8 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 9.8; 2024 IF: 9.125 | |||
Call Number | UA @ admin @ c:irua:205514 | Serial | 9165 | ||
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Author | Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K. | ||||
Title | Interface thermal conductivities induced by van der Waals interactions | Type | A1 Journal article | ||
Year | 2024 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 26 | Issue | 5 | Pages | 4047-4051 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001142323400001 | Publication Date | 2024-01-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.3 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.3; 2024 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:202795 | Serial | 9050 | ||
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Author | Gogoi, A.; Neyts, E.C.; Peeters, F.M. | ||||
Title | Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions | Type | A1 Journal article | ||
Year | 2024 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | |
Volume | 26 | Issue | 13 | Pages | 10265-10272 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC) | ||||
Abstract | Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001186465400001 | Publication Date | 2024-03-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN ![]() |
1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.3 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 3.3; 2024 IF: 4.123 | |||
Call Number | UA @ admin @ c:irua:204792 | Serial | 9168 | ||
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