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| Author | Parrilla, M.; Detamornrat, U.; Domínguez-Robles, J.; Tunca, S.; Donnelly, R.F.; De Wael, K. | ||||
| Title | Wearable microneedle-based array patches for continuous electrochemical monitoring and drug delivery : toward a closed-loop system for methotrexate treatment | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS sensors | Abbreviated Journal | |
| Volume | Issue | Pages | acssensors.3c01381-10 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Wearable devices based on microneedle (MN) technology have recently emerged as tools for in situ transdermal sensing or delivery in interstitial fluid (ISF). Particularly, MN-based electrochemical sensors allow the continuous monitoring of analytes in a minimally invasive manner through ISF. Exogenous small molecules found in ISF such as therapeutic drugs are ideal candidates for MN sensors due to their correlation with blood levels and their relevance for the optimal management of personalized therapies. Herein, a hollow MN array patch is modified with conductive pastes and functionalized with cross-linked chitosan to develop an MN-based voltammetric sensor for continuous monitoring of methotrexate (MTX). Interestingly, the chitosan coating avoids biofouling while enabling the adsorption of MTX at the electrode’s surface for sensitive analysis. The MN sensor exhibits excellent analytical performance in vitro with protein-enriched artificial ISF and ex vivo under a Franz diffusion cell configuration. The MN sensor shows a linear range from 25 to 400 μM, which fits within the therapeutic range of high-dose MTX treatment for cancer patients and an excellent continuous operation for more than two days. Moreover, an iontophoretic hollow MN array patch is developed with the integration of both the anode and cathode in the single MN array patch. The ex vivo characterization demonstrates the transdermal on-demand drug delivery of MTX. Overall, the combination of both MN patches represents impactful progress in closed-loop systems for therapeutic drug management in disorders such as cancer, rheumatoid arthritis, or psoriasis. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001109702900001 | Publication Date | 2023-10-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition  |
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| ISSN | 2379-3694 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.9 | Times cited | Open Access | Not_Open_Access: Available from 19.04.2024 | |
| Notes | Approved | Most recent IF: 8.9; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:200074 | Serial | 8956 | ||
| Permanent link to this record | |||||
| Author | Parrilla, M.; Vanhooydonck, A.; Watts, R.; De Wael, K. | ||||
| Title | Wearable wristband-based electrochemical sensor for the detection of phenylalanine in biofluids | Type | A1 Journal article | ||
| Year | 2022 | Publication | Biosensors and bioelectronics | Abbreviated Journal | |
| Volume | 197 | Issue | Pages | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Product development; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Wearable electrochemical sensors are driven by the user-friendly capability of on-site detection of key biomarkers for health management. Despite the advances in biomolecule monitoring such as glucose, still, several unmet clinical challenges need to be addressed. For example, patients suffering from phenylketonuria (PKU) should be able to monitor their phenylalanine (PHE) level in a rapid, decentralized, and affordable manner to avoid high levels of PHE in the body which can lead to a profound and irreversible mental disability. Herein, we report a wearable wristband electrochemical sensor for the monitoring of PHE tackling the necessity of controlling PHE levels in PHE hydroxylase deficiency patients. The proposed electrochemical sensor is based on a screen-printed electrode (SPE) modified with a membrane consisting of Nafion, to avoid interferences in biofluids. The membrane also consists of sodium 1,2-naphthoquinone-4-sulphonate for the in situ derivatization of PHE into an electroactive product, allowing its electrochemical oxidation at the surface of the SPE in alkaline conditions. Importantly, the electrochemical sensor is integrated into a wristband configuration to enhance user interaction and engage the patient with PHE self-monitoring. Besides, a paper-based sampling strategy is designed to alkalinize the real sample without the need for sample pretreatment, and thus simplify the analytical process. Finally, the wearable device is tested for the determination of PHE in saliva and blood serum. The proposed wristband-based sensor is expected to impact the PKU self-monitoring, facilitating the daily lives of PKU patients toward optimal therapy and disease management. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000719366400003 | Publication Date | 2021-11-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0956-5663 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:183086 | Serial | 8957 | ||
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| Author | Şentürk, DG.; Yu, CP.; De Backer, A.; Van Aert, S. | ||||
| Title | Atom counting from a combination of two ADF STEM images | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 255 | Issue | Pages | 113859 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | To understand the structure–property relationship of nanostructures, reliably quantifying parameters, such as the number of atoms along the projection direction, is important. Advanced statistical methodologies have made it possible to count the number of atoms for monotype crystalline nanoparticles from a single ADF STEM image. Recent developments enable one to simultaneously acquire multiple ADF STEM images. Here, we present an extended statistics-based method for atom counting from a combination of multiple statistically independent ADF STEM images reconstructed from non-overlapping annular detector collection regions which improves the accuracy and allows one to retrieve precise atom-counts, especially for images acquired with low electron doses and multiple element structures. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001089064200001 | Publication Date | 2023-09-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.2 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S. Van Aert). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G034621N, G0A7723N, and EOS 40007495) and a postdoctoral grant to A. De Backer. S. Van Aert acknowledges funding from the University of Antwerp Research fund (BOF). | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:201008 | Serial | 8964 | ||
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| Author | Ghasemitarei, M.; Ghorbi, T.; Yusupov, M.; Zhang, Y.; Zhao, T.; Shali, P.; Bogaerts, A. | ||||
| Title | Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Biomolecules | Abbreviated Journal | Biomolecules |
| Volume | 13 | Issue | 9 | Pages | 1371 |
| Keywords | A1 Journal Article; plasma medicine; reactive oxygen and; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), is an expanding field within plasma research. CAP has demonstrated remarkable versatility in diverse biological applications, including cancer treatment, wound healing, microorganism inactivation, and skin disease therapy. However, the precise mechanisms underlying the effects of CAP remain incompletely understood. The therapeutic effects of CAP are largely attributed to the generation of reactive oxygen and nitrogen species (RONS), which play a crucial role in the biological responses induced by CAP. Specifically, RONS produced during CAP treatment have the ability to chemically modify cell membranes and membrane proteins, causing nitro-oxidative stress, thereby leading to changes in membrane permeability and disruption of cellular processes. To gain atomic-level insights into these interactions, non-reactive molecular dynamics (MD) simulations have emerged as a valuable tool. These simulations facilitate the examination of larger-scale system dynamics, including protein-protein and protein-membrane interactions. In this comprehensive review, we focus on the applications of non-reactive MD simulations in studying the effects of CAP on cellular components and interactions at the atomic level, providing a detailed overview of the potential of CAP in medicine. We also review the results of other MD studies that are not related to plasma medicine but explore the effects of nitro-oxidative stress on cellular components and are therefore important for a broader understanding of the underlying processes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001071356400001 | Publication Date | 2023-09-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 2218-273X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | Not_Open_Access | ||
| Notes | This research received no external funding. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:200380 | Serial | 8958 | ||
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| Author | Meng, S.; Wu, L.; Liu, M.; Cui, Z.; Chen, Q.; Li, S.; Yan, J.; Wang, L.; Wang, X.; Qian, J.; Guo, H.; Niu, J.; Bogaerts, A.; Yi, Y. | ||||
| Title | Plasma‐driven<scp>CO2</scp>hydrogenation to<scp>CH3OH</scp>over<scp>Fe2O3</scp>/<scp>γ‐Al2O3</scp>catalyst | Type | A1 Journal Article | ||
| Year | 2023 | Publication | AIChE Journal | Abbreviated Journal | AIChE Journal |
| Volume | 69 | Issue | 10 | Pages | e18154 |
| Keywords | A1 Journal Article; chemisorbed oxygen, CO2 hydrogenation, iron-based catalyst, methanol production, plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | We report a plasma‐assisted CO<sub>2</sub>hydrogenation to CH<sub>3</sub>OH over Fe<sub>2</sub>O<sub>3</sub>/γ‐Al<sub>2</sub>O<sub>3</sub>catalysts, achieving 12% CO<sub>2</sub>conversion and 58% CH<sub>3</sub>OH selectivity at a temperature of nearly 80°C atm pressure. We investigated the effect of various supports and loadings of the Fe‐based catalysts, as well as optimized reaction conditions. We characterized catalysts by X‐ray powder diffraction (XRD), hydrogen temperature programmed reduction (H<sub>2</sub>‐TPR), CO<sub>2</sub>and CO temperature programmed desorption (CO<sub>2</sub>/CO‐TPD), high‐resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy (STEM), x‐ray photoelectron spectroscopy (XPS), Mössbauer, and Fourier transform infrared<bold>(</bold>FTIR). The XPS results show that the enhanced CO<sub>2</sub>conversion and CH<sub>3</sub>OH selectivity are attributed to the chemisorbed oxygen species on Fe<sub>2</sub>O<sub>3</sub>/γ‐Al<sub>2</sub>O<sub>3</sub>. Furthermore, the diffuse reflectance infrared Fourier transform spectroscopy (DRIFTs) and TPD results illustrate that the catalysts with stronger CO<sub>2</sub>adsorption capacity exhibit a higher reaction performance.<italic>In situ</italic>DRIFTS gain insight into the specific reaction pathways in the CO<sub>2</sub>/H<sub>2</sub>plasma. This study reveals the role of chemisorbed oxygen species as a key intermediate, and inspires to design highly efficient catalysts and expand the catalytic systems for CO<sub>2</sub>hydrogenation to CH<sub>3</sub>OH. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001022420000001 | Publication Date | 2023-07-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0001-1541 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fundamental Research Funds for the Central Universities, DUT18JC42 ; National Natural Science Foundation of China, 21908016 21978032 ; | Approved | Most recent IF: 3.7; 2023 IF: 2.836 | ||
| Call Number | PLASMANT @ plasmant @c:irua:197829 | Serial | 8959 | ||
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| Author | Marchetti, A.; Gori, A.; Ferretti, A.M.; Esteban, D.A.; Bals, S.; Pigliacelli, C.; Metrangolo, P. | ||||
| Title | Templated Out‐of‐Equilibrium Self‐Assembly of Branched Au Nanoshells (Small 12/2023) | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Small | Abbreviated Journal | Small |
| Volume | 19 | Issue | 12 | Pages | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| 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. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-03-23 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 1613-6810 | ISBN | Additional Links | UA library record | |
| Impact Factor | 13.3 | Times cited | Open Access | Not_Open_Access | |
| Notes | P.M. is grateful to the European Research Council (ERC) for the Starting Grant ERC-2012- StG_20111012 FOLDHALO (Grant Agreement no. 307108) and the Proof-of-Concept Grant ERC-2017-PoC MINIRES (Grant Agreement no.789815). A. M. and P. M. are thankful to the project Hydrogex funded by Cariplo Foundation (grant no. 2018-1720). D.A.E. and S.B. acknowledges financial support from ERC Consolidator Grant Number 815128 REALNANO and Grant Agreement No. 731019 (EUSMI). | Approved | Most recent IF: 13.3; 2023 IF: 8.643 | ||
| Call Number | EMAT @ emat @c:irua:200859 | Serial | 8960 | ||
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| Author | Van den Broek, W.; Jannis, D.; Verbeeck, J. | ||||
| Title | Convexity constraints on linear background models for electron energy-loss spectra | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 254 | Issue | Pages | 113830 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In this paper convexity constraints are derived for a background model of electron energy loss spectra (EELS) that is linear in the fitting parameters. The model outperforms a power-law both on experimental and simulated backgrounds, especially for wide energy ranges, and thus improves elemental quantification results. Owing to the model’s linearity, the constraints can be imposed through fitting by quadratic programming. This has important advantages over conventional nonlinear power-law fitting such as high speed and a guaranteed unique solution without need for initial parameters. As such, the need for user input is significantly reduced, which is essential for unsupervised treatment of large datasets. This is demonstrated on a demanding spectrum image of a semiconductor device sample with a high number of elements over a wide energy range. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-08-15 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.2 | Times cited | Open Access | Not_Open_Access | |
| Notes | ECSEL, 875999 ; Horizon 2020; Horizon 2020 Framework Programme; Electronic Components and Systems for European Leadership; | Approved | Most recent IF: 2.2; 2023 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:200588 | Serial | 8961 | ||
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| Author | Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D. | ||||
| Title | Plasmonic effects in the neutralization of slow ions at a metallic surface | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Contributions to Plasma Physics | Abbreviated Journal | Contrib. Plasma Phys |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature. | ||||
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| Language | Wos | 001067651300001 | Publication Date | 2023-09-16 | |
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| ISSN | 0863-1042 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | We acknowledge the financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 1.6; 2023 IF: 1.44 | ||
| Call Number | EMAT @ emat @c:irua:200330 | Serial | 8962 | ||
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| Author | Van Gordon, K.; Baúlde, S.; Mychinko, M.; Heyvaert, W.; Obelleiro-Liz, M.; Criado, A.; Bals, S.; Liz-Marzán, L.M.; Mosquera, J. | ||||
| Title | Tuning the Growth of Chiral Gold Nanoparticles Through Rational Design of a Chiral Molecular Inducer | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Nano Letters | Abbreviated Journal | Nano Lett. |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | The bottom-up production of chiral gold nanomaterials holds great potential for the advancement of biosensing and nano-optics, among other applications. Reproducible preparations of colloidal nanomaterials with chiral morphology have been reported, using cosurfactants or chiral inducers such as thiolated amino acids. However, the underlying growth mechanisms for these nanomaterials remain insufficiently understood. We introduce herein a purposely devised chiral inducer, a cysteine modified with a hydrophobic chain, as a versatile chiral inducer. The amphiphilic and chiral features of this molecule provide control over the chiral morphology and the chiroptical signature of the obtained nanoparticles by simply varying the concentration of chiral inducer. These results are supported by circular dichroism and electromagnetic modeling as well as electron tomography to analyze structural evolution at the facet scale. Our observations suggest complex roles for the factors involved in chiral synthesis: the chemical nature of the chiral inducers and the influence of cosurfactants. | ||||
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| Language | Wos | 001092787000001 | Publication Date | 2023-10-25 | |
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| ISSN | 1530-6984 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 10.8 | Times cited | Open Access | OpenAccess | |
| Notes | J.M. Taboada and F. Obelleiro are thanked for support with electromagnetic simulations. The authors acknowledge financial support by the European Research Council (ERC CoG No. 815128 REALNANO to S. Bals; ERC AdG No. 787510, 4DbioSERS to L.M.L.-M.) and from MCIN/AEI/10.13039/501100011033 and “ESF Investing in your future” (Grant PID2020-117779RB-I00 to L.M.L.-M., Grant RYC2020-030183-I to A.C., and Grants RYC2019-027842-I, PID2020-117885GA-I00 to J.M.). | Approved | Most recent IF: 10.8; 2023 IF: 12.712 | ||
| Call Number | EMAT @ emat @c:irua:200590 | Serial | 8963 | ||
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| Author | Li, S.; Sun, J.; Gorbanev, Y.; van’t Veer, K.; Loenders, B.; Yi, Y.; Kenis, T.; Chen, Q.; Bogaerts, A. | ||||
| Title | Plasma-Assisted Dry Reforming of CH4: How Small Amounts of O2Addition Can Drastically Enhance the Oxygenate Production─Experiments and Insights from Plasma Chemical Kinetics Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | ACS Sustainable Chemistry & Engineering | Abbreviated Journal | ACS Sustainable Chem. Eng. |
| Volume | 11 | Issue | 42 | Pages | 15373-15384 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma-based dry reforming of methane (DRM) into high-value-added oxygenates is an appealing approach to enable otherwise thermodynamically unfavorable chemical reactions at ambient pressure and near room temperature. However, it suffers from coke deposition due to the deep decomposition of CH4. In this work, we assess the DRM performance upon O2 addition, as well as varying temperature, CO2/CH4 ratio, discharge power, and gas residence time, for optimizing oxygenate production. By adding O2, the main products can be shifted from syngas (CO + H2) toward oxygenates. Chemical kinetics modeling shows that the improved oxygenate production is due to the increased concentration of oxygen-containing radicals, e.g., O, OH, and HO2, formed by electron impact dissociation [e + O2 → e + O + O/O(1D)] and subsequent reactions with H atoms. Our study reveals the crucial role of oxygen-coupling in DRM aimed at oxygenates, providing practical solutions to suppress carbon deposition and at the same time enhance the oxygenates production in plasma-assisted DRM. |
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| Language | Wos | 001082603900001 | Publication Date | 2023-10-23 | |
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| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 8.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, S001619N ; China Scholarship Council, 202006060029 ; National Natural Science Foundation of China, 21975018 ; H2020 European Research Council, 810182 ; | Approved | Most recent IF: 8.4; 2023 IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201013 | Serial | 8966 | ||
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| Author | Meng, S.; Li, S.; Sun, S.; Bogaerts, A.; Liu, Y.; Yi, Y. | ||||
| Title | NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemical engineering science | Abbreviated Journal | Chemical Engineering Science |
| Volume | 283 | Issue | Pages | 119449 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo- Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing NH3 decomposition performance. |
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| Language | Wos | 001105312500001 | Publication Date | 2023-10-28 | |
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| ISSN | 0009-2509 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | Universiteit Antwerpen, 32249 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; | Approved | Most recent IF: 4.7; 2024 IF: 2.895 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201009 | Serial | 8967 | ||
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| Author | de la Croix, T.; Claes, N.; Eyley, S.; Thielemans, W.; Bals, S.; De Vos, D. | ||||
| Title | Heterogeneous Pt-catalyzed transfer dehydrogenation of long-chain alkanes with ethylene | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Catalysis Science & Technology | Abbreviated Journal | Catal. Sci. Technol. |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | The dehydrogenation of long-chain alkanes to olefins and alkylaromatics is a challenging endothermic reaction, typically requiring harsh conditions which can lead to low selectivity and coking. More favorable thermodynamics can be achieved by using a hydrogen acceptor, such as ethylene. In this work, the potential of heterogeneous platinum catalysts for the transfer dehydrogenation of long-chain alkanes is investigated, using ethylene as a convenient hydrogen acceptor. Pt/C and Pt–Sn/C catalysts were prepared<italic>via</italic>a simple polyol method and characterized with CO pulse chemisorption, HAADF-STEM, and EDX measurements. Conversion of ethylene was monitored<italic>via</italic>gas-phase FTIR, and distribution of liquid products was analyzed<italic>via</italic>GC-FID, GC-MS, and 1H-NMR. Compared to unpromoted Pt/C, Sn-promoted catalysts show lower initial reaction rates, but better resistance to catalyst deactivation, while increasing selectivity towards alkylaromatics. Both reaction products and ethylene were found to inhibit the reaction significantly. At 250 °C for 22 h, TON up to 28 and 86 mol per mol Pt were obtained for Pt/C and PtSn<sub>2</sub>/C, respectively, with olefin selectivities of 94% and 53%. The remaining products were mainly unbranched alkylaromatics. These findings show the potential of simple heterogeneous catalysts in alkane transfer dehydrogenation, for the preparation of valuable olefins and alkylaromatics, or as an essential step in various tandem reactions. | ||||
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| Language | Wos | 001104905100001 | Publication Date | 2023-11-09 | |
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| ISSN | 2044-4753 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 5 | Times cited | Open Access | OpenAccess | |
| Notes | T. de la Croix gratefully acknowledges the support of the Flanders Research Foundation (FWO) under project 11F6622N. D. De Vos is grateful to FWO for support of project G0D3721N, and to KU Leuven for the iBOF project 21/016/C3. S. Bals and N. Claes acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grant No. 815128- REALNANO). W. Thielemans and S. Eyley thank KU Leuven (grant C14/18/061) and FWO (G0A1219N) for financial support. | Approved | Most recent IF: 5; 2023 IF: 5.773 | ||
| Call Number | EMAT @ emat @c:irua:201010 | Serial | 8968 | ||
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| Author | Claes, J.; Partoens, B.; Lamoen, D. | ||||
| Title | Decoupled DFT-1/2 method for defect excitation energies | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Physical Review B | Abbreviated Journal | Phys. Rev. B |
| Volume | 108 | Issue | 12 | Pages | 125306 |
| Keywords | A1 Journal Article; Condensed Matter Theory (CMT) ; | ||||
| Abstract | The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001089302800003 | Publication Date | 2023-09-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 2469-9950 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). | Approved | Most recent IF: 3.7; 2023 IF: 3.836 | ||
| Call Number | CMT @ cmt @c:irua:201287 | Serial | 8976 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A. | ||||
| Title | Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Plasma Chemistry and Plasma Processing | Abbreviated Journal | Plasma Chem Plasma Process |
| Volume | 43 | Issue | 6 | Pages | 1281-1285 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | n/a | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001110371000001 | Publication Date | 2023-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | n/a | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201387 | Serial | 8969 | ||
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| Author | Lin, A.; Gromov, M.; Nikiforov, A.; Smits, E.; Bogaerts, A. | ||||
| Title | Characterization of Non-Thermal Dielectric Barrier Discharges for Plasma Medicine: From Plastic Well Plates to Skin Surfaces | Type | A1 Journal Article | ||
| Year | 2023 | Publication | Plasma Chemistry and Plasma Processing | Abbreviated Journal | Plasma Chem Plasma Process |
| Volume | 43 | Issue | 6 | Pages | 1587-1612 |
| Keywords | A1 Journal Article; Non-thermal plasma · Plasma medicine · Dielectric barrier discharge · Plasma diagnostics · Plasma surface interaction · In situ plasma monitoring; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | technologies have been expanding, and one of the most exciting and rapidly growing applications is in biology and medicine. Most biomedical studies with DBD plasma systems are performed in vitro, which include cells grown on the surface of plastic well plates, or in vivo, which include animal research models (e.g. mice, pigs). Since many DBD systems use the biological target as the secondary electrode for direct plasma generation and treatment, they are sensitive to the surface properties of the target, and thus can be altered based on the in vitro or in vivo system used. This could consequently affect biological response from plasma treatment. Therefore, in this study, we investigated the DBD plasma behavior both in vitro (i.e. 96-well flat bottom plates, 96-well U-bottom plates, and 24-well flat bottom plates), and in vivo (i.e. mouse skin). Intensified charge coupled device (ICCD) imaging was performed and the plasma discharges were visually distinguishable between the different systems. The geometry of the wells did not affect DBD plasma generation for low application distances (≤ 2 mm), but differentially affected plasma uniformity on the bottom of the well at greater distances. Since DBD plasma treatment in vitro is rarely performed in dry wells for plasma medicine experiments, the effect of well wetness was also investigated. In all in vitro cases, the uniformity of the DBD plasma was affected when comparing wet versus dry wells, with the plasma in the wide-bottom wells appearing the most similar to plasma generated on mouse skin. Interestingly, based on quantification of ICCD images, the DBD plasma intensity per surface area demonstrated an exponential one-phase decay with increasing application distance, regardless of the in vitro or in vivo system. This trend is similar to that of the energy per pulse of plasma, which is used to determine the total plasma treatment energy for biological systems. Optical emission spectroscopy performed on the plasma revealed similar trends in radical species generation between the plastic well plates and mouse skin. Therefore, taken together, DBD plasma intensity per surface area may be a valuable parameter to be used as a simple method for in situ monitoring during biological treatment and active plasma treatment control, which can be applied for in vitro and in vivo systems. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001072607700001 | Publication Date | 2023-09-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0272-4324 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (A. L.), G044420N (A. L. and A. B.), and G033020N (A.B.). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER). | Approved | Most recent IF: 3.6; 2023 IF: 2.355 | ||
| Call Number | PLASMANT @ plasmant @c:irua:200285 | Serial | 8970 | ||
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| Author | Slaets, J.; Loenders, B.; Bogaerts, A. | ||||
| Title | Plasma-based dry reforming of CH4: Plasma effects vs. thermal conversion | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Fuel | Abbreviated Journal | Fuel |
| Volume | 360 | Issue | Pages | 130650 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work we evaluate the chemical kinetics of dry reforming of methane in warm plasmas (1000–4000 K) using modelling with a newly developed chemistry set, for a broad range of parameters (temperature, power density and CO2/CH4 ratio). We compare the model against thermodynamic equilibrium concentrations, serving as validation of the thermal chemical kinetics. Our model reveals that plasma-specific reactions (i.e., electron impact collisions) accelerate the kinetics compared to thermal conversion, rather than altering the overall kinetics pathways and intermediate products, for gas temperatures below 2000 K. For higher temperatures, the kinetics are dominated by heavy species collisions and are strictly thermal, with negligible influence of the electrons and ions on the overall kinetics. When studying the effects of different gas mixtures on the kinetics, we identify important intermediate species, side reactions and side products. The use of excess CO2 leads to H2O formation, at the expense of H2 formation, and the CO2 conversion itself is limited, only approaching full conversion near 4000 K. In contrast, full conversion of both reactants is only kinetically limited for mixtures with excess CH4, which also gives rise to the formation of C2H2, alongside syngas. Within the given parameter space, our model predicts the 30/70 ratio of CO2/CH4 to be the most optimal for syngas formation with a H2/CO ratio of 2. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001138077700001 | Publication Date | 2023-12-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 0016-2361 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.4 | Times cited | Open Access | Not_Open_Access | |
| Notes | This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project), the Catalisti-ICON project BluePlasma (Project No. HBC.2022.0445), the FWO-SBO project PlasMaCatDESIGN (FWO Grant ID S001619N), the Independent Research Fund Denmark (Project No. 0217-00231B) and through long-term structural funding (Methusalem). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. We also thank Bart Wanten, Roel Michiels, Pepijn Heirman, Claudia Verheyen, dr. Senne Van Alphen, dr. Elise Vervloessem, dr. Kevin van ’t Veer, dr. Joshua Boothroyd, dr. Omar Biondo and dr. Eduardo Morais for their expertise and feedback regarding the kinetics scheme. | Approved | Most recent IF: 7.4; 2024 IF: 4.601 | ||
| Call Number | PLASMANT @ plasmant @c:irua:201669 | Serial | 8973 | ||
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| Author | Bhatia, H.; Keshavarz, M.; Martin, C.; Van Gaal, L.; Zhang, Y.; de Coen, B.; Schrenker, N.J.; Valli, D.; Ottesen, M.; Bremholm, M.; Van de Vondel, J.; Bals, S.; Hofkens, J.; Debroye, E. | ||||
| Title | Achieving High Moisture Tolerance in Pseudohalide Perovskite Nanocrystals for Light-Emitting Diode Application | Type | A1 Journal Article | ||
| Year | 2023 | Publication | ACS Applied Optical Materials | Abbreviated Journal | ACS Appl. Opt. Mater. |
| Volume | 1 | Issue | 6 | Pages | 1184-1191 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | The addition of potassium thiocyanate (KSCN) to the FAPbBr3 structure and subsequent post-treatment of nanocrystals (NCs) lead to high quantum confinement, resulting in a photoluminescent quantum yield (PLQY) approaching unity and microsecond decay times. This synergistic approach demonstrated exceptional stability under humid conditions, retaining 70% of the PLQY for over a month, while the untreated NCs degrade within 24 h. Additionally, the devices incorporating the post-treated NCs displayed 1.5% external quantum efficiency (EQE), a 5-fold improvement over untreated devices. These results provide promising opportunities for the use of perovskites in moisture-stable optoelectronics. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2023-06-23 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition |
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| ISSN | 2771-9855 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Hercules Foundation, HER/11/14 ; European Commission; Ministerio de Ciencia e Innovaci?n, PID2021-128761OA-C22 ; European Regional Development Fund; Vlaamse regering, CASAS2 Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, 1238622N 1514220N 1S45223N G.0B39.15 G.0B49.15 G098319N S002019N ZW15_09-GOH6316 ; Onderzoeksraad, KU Leuven, C14/19/079 db/21/006/bm iBOF-21-085 STG/21/010 ; Junta de Comunidades de Castilla-La Mancha, SBPLY/21/180501/000127 ; H2020 European Research Council, 642196 815128 ; | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @c:irua:201011 | Serial | 8975 | ||
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| Author | Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. | ||||
| Title | Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue | 47 | Pages | 23023-23033 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001111637100001 | Publication Date | 2023-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:201671 | Serial | 8974 | ||
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| Author | Grünewald, L.; Chezganov, D.; De Meyer, R.; Orekhov, A.; Van Aert, S.; Bogaerts, A.; Bals, S.; Verbeeck, J. | ||||
| Title | In Situ Plasma Studies Using a Direct Current Microplasma in a Scanning Electron Microscope | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Advanced Materials Technologies | Abbreviated Journal | Adv Materials Technologies |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Microplasmas can be used for a wide range of technological applications and to improve the understanding of fundamental physics. Scanning electron microscopy, on the other hand, provides insights into the sample morphology and chemistry of materials from the mm‐ down to the nm‐scale. Combining both would provide direct insight into plasma‐sample interactions in real‐time and at high spatial resolution. Up till now, very few attempts in this direction have been made, and significant challenges remain. This work presents a stable direct current glow discharge microplasma setup built inside a scanning electron microscope. The experimental setup is capable of real‐time in situ imaging of the sample evolution during plasma operation and it demonstrates localized sputtering and sample oxidation. Further, the experimental parameters such as varying gas mixtures, electrode polarity, and field strength are explored and experimental<italic>V</italic>–<italic>I</italic>curves under various conditions are provided. These results demonstrate the capabilities of this setup in potential investigations of plasma physics, plasma‐surface interactions, and materials science and its practical applications. The presented setup shows the potential to have several technological applications, for example, to locally modify the sample surface (e.g., local oxidation and ion implantation for nanotechnology applications) on the µm‐scale. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 001168639900001 | Publication Date | 2024-02-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 2365-709X | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.8 | Times cited | Open Access | OpenAccess | |
| Notes | L.G., S.B., and J.V. acknowledge support from the iBOF-21-085 PERsist research fund. D.C., S.V.A., and J.V. acknowledge funding from a TOPBOF project of the University of Antwerp (FFB 170366). R.D.M., A.B., and J.V. acknowledge funding from the Methusalem project of the University of Antwerp (FFB 15001A, FFB 15001C). A.O. and J.V. acknowledge funding from the Research Foundation Flanders (FWO, Belgium) project SBO S000121N. | Approved | Most recent IF: 6.8; 2024 IF: NA | ||
| Call Number | EMAT @ emat @c:irua:204363 | Serial | 8995 | ||
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| Author | Şentürk, D.G.; De Backer, A.; Van Aert, S. | ||||
| Title | Element specific atom counting for heterogeneous nanostructures: Combining multiple ADF STEM images for simultaneous thickness and composition determination | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
| Volume | 259 | Issue | Pages | 113941 | |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In this paper, a methodology is presented to count the number of atoms in heterogeneous nanoparticles based on the combination of multiple annular dark field scanning transmission electron microscopy (ADF STEM) images. The different non-overlapping annular detector collection regions are selected based on the principles of optimal statistical experiment design for the atom-counting problem. To count the number of atoms, the total intensities of scattered electrons for each atomic column, the so-called scattering cross-sections, are simultaneously compared with simulated library values for the different detector regions by minimising the squared differences. The performance of the method is evaluated for simulated Ni@Pt and Au@Ag core-shell nanoparticles. Our approach turns out to be a dose efficient alternative for the investigation of beam-sensitive heterogeneous materials as compared to the combination of ADF STEM and energy dispersive X-ray spectroscopy. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-02-19 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0304-3991 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.2 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S. Van Aert). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0346.21N, GOA7723N, and EOS 40007495) and a postdoctoral grant to A. De Backer. S. Van Aert acknowledges funding from the University of Antwerp Research fund (BOF). | Approved | Most recent IF: 2.2; 2024 IF: 2.843 | ||
| Call Number | EMAT @ emat @c:irua:204353 | Serial | 8996 | ||
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| Author | Vandemeulebroucke, D.; Batuk, M.; Hajizadeh, A.; Wastiaux, M.; Roussel, P.; Hadermann, J. | ||||
| Title | Incommensurate Modulations and Perovskite Growth in LaxSr2–xMnO4−δAffecting Solid Oxide Fuel Cell Conductivity | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Chemistry of Materials | Abbreviated Journal | Chem. Mater. |
| Volume | Issue | Pages | |||
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | Ruddlesden-Popper La????Sr2−????MnO4−???? materials are interesting symmetric solid oxide fuel cell electrodes due to their good redox stability, mixed ionic and electronic conducting behavior and thermal expansion that matches well with common electrolytes. In reducing environments – as at a solid oxide fuel cell anode – the x = 0.5 member, i.e. La0.5Sr1.5MnO4−????, has a much higher total conductivity than compounds with a different La/Sr ratio, although all those compositions have the same K2NiF4-type I4/mmm structure. The origin for this conductivity difference is not yet known in literature. Now, a combination of in-situ and ex-situ 3D electron diffraction, high-resolution imaging, energy-dispersive X-ray analysis and electron energy-loss spectroscopy uncovered clear differences between x=0.25 and x=0.5 in the pristine structure, as well as in the transformations upon high-temperature reduction. In La0.5Sr1.5MnO4−????, Ruddlesden-Popper n=2 layer defects and an amorphous surface layer are present, but not in La0.25Sr1.75MnO4−????. After annealing at 700°C in 5% H2/Ar, La0.25Sr1.75MnO4−???? transforms to a tetragonal 2D incommensurately modulated structure with modulation vectors ⃗????1 = 0.2848(1) · (⃗????* +⃗????*) and ⃗????2 =0.2848(1) · (⃗????* – ⃗????*), whereas La0.5Sr1.5MnO4−???? only partially transforms to an orthorhombic 1D incommensurately modulated structure, with ⃗???? = 0.318(2) · ⃗????*. Perovskite domains grow at the crystal edge at 700°C in 5% H2 or vacuum, due to the higher La concentration on the surface compared to the bulk, which leads to a different thermodynamic equilibrium. Since it is known that a lower degree of oxygen vacancy ordering and a higher amount of perovskite blocks enhance oxygen mobility, those differences in defect structure and structural transformation upon reduction, might all contribute to the higher conductivity of La0.5Sr1.5MnO4−???? in solid oxide fuel cell anode conditions compared to other La/Sr ratios. |
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| Language | English | Wos | 001174840900001 | Publication Date | 2024-02-20 |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 8.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Universiteit Antwerpen, BOF TOP 38689 ; Fonds Wetenschappelijk Onderzoek, I003218N ; European Commission NanED, 956099 ; | Approved | Most recent IF: 8.6; 2024 IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:204354 | Serial | 8997 | ||
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| Author | Parrilla, M.; Sena-Torralba, A.; Steijlen, A.; Morais, S.; Maquieira, Á.; De Wael, K. | ||||
| Title | A 3D-printed hollow microneedle-based electrochemical sensing device for in situ plant health monitoring | Type | A1 Journal article | ||
| Year | 2024 | Publication | Biosensors and bioelectronics | Abbreviated Journal | |
| Volume | 251 | Issue | Pages | 116131-116139 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Plant health monitoring is devised as a new concept to elucidate in situ physiological processes. The need for increased food production to nourish the growing global population is inconsistent with the dramatic impact of climate change, which hinders crop health and exacerbates plant stress. In this context, wearable sensors play a crucial role in assessing plant stress. Herein, we present a low-cost 3D-printed hollow microneedle array (HMA) patch as a sampling device coupled with biosensors based on screen-printing technology, leading to affordable analysis of biomarkers in the plant fluid of a leaf. First, a refinement of the 3D-printing method showed a tip diameter of 25.9 ± 3.7 μm with a side hole diameter on the microneedle of 228.2 ± 18.6 μm using an affordable 3D printer (<500 EUR). Notably, the HMA patch withstanded the forces exerted by thumb pressing (i.e. 20-40 N). Subsequently, the holes of the HMA enabled the fluid extraction tested in vitro and in vivo in plant leaves (i.e. 13.5 ± 1.1 μL). A paper-based sampling strategy adapted to the HMA allowed the collection of plant fluid. Finally, integrating the sampling device onto biosensors facilitated the in situ electrochemical analysis of plant health biomarkers (i.e. H2O2, glucose, and pH) and the electrochemical profiling of plants in five plant species. Overall, this electrochemical platform advances precise and versatile sensors for plant health monitoring. The wearable device can potentially improve precision farming practices, addressing the critical need for sustainable and resilient agriculture in changing environmental conditions. | ||||
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| Language | Wos | 001198047000001 | Publication Date | 2024-02-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0956-5663 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 12.6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 12.6; 2024 IF: 7.78 | |||
| Call Number | UA @ admin @ c:irua:203204 | Serial | 8998 | ||
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| Author | Mayda, S.; Monico, L.; Krishnan, D.; De Meyer, S.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Sandu, I.C.A.; Partoens, B.; Lamoen, D.; Romani, A.; Miliani, C.; Verbeeck, J.; Janssens, K. | ||||
| Title | A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting | Type | A1 Journal article | ||
| Year | 2023 | Publication | Chemistry of materials | Abbreviated Journal | |
| Volume | 35 | Issue | 24 | Pages | 10403-10415 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
| Abstract | Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence. | ||||
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| Language | Wos | 001133000900001 | Publication Date | 2023-12-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN | 0897-4756; 1520-5002 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 8.6 | Times cited | Open Access | ||
| Notes | The experimental research on the cadmium yellow powders/paint mock-ups and The Scream (ca. 1910) was financially supported by the European Union, research projects IPERION-CH (H2020-INFRAIA-2014-2015, GA no. 654028) and IPERION-HS (H2020-INFRAIA-2019-1, GA no. 871034) and the project AMIS within the program Dipartimenti di Eccellenza 2018-2022 (funded by MUR and the University of Perugia). For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiments HG64 and HG95), the DESY-P06 beamline, a member of the Helmholtz Association HGF (experiments I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the GA no. 730872 from the E.U. Framework Programme for Research and Innovation Horizon 2020. All of the staff of the MUNCH Museum (Conservation Department) is acknowledged for their collaboration. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO – Vlaanderen and the Flemish Government, Department EWI. | Approved | Most recent IF: 8.6; 2023 IF: 9.466 | ||
| Call Number | UA @ admin @ c:irua:202836 | Serial | 8999 | ||
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| Author | Duran, T.A.; Yayak, Y.O.; Aydin, H.; Peeters, F.M.; Yagmurcukardes, M. | ||||
| Title | A perspective on the state-of-the-art functionalized 2D materials | Type | A1 Journal article | ||
| Year | 2023 | Publication | Journal of applied physics | Abbreviated Journal | |
| Volume | 134 | Issue | 12 | Pages | 120901-120929 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional (2D) ultra-thin materials are more crucial than their bulk counterparts for the covalent functionalization of their surface owing to atomic thinness, large surface-to-volume ratio, and high reactivity of surface atoms having unoccupied orbitals. Since the surface of a 2D material is composed of atoms having unoccupied orbitals, covalent functionalization enables one to improve or precisely modify the properties of the ultra-thin materials. Chemical functionalization of 2D materials not only modifies their intrinsic properties but also makes them adapted for nanotechnology applications. Such engineered materials have been used in many different applications with their improved properties. In the present Perspective, we begin with a brief history of functionalization followed by the introduction of functionalized 2D materials. Our Perspective is composed of the following sections: the applications areas of 2D graphene and graphene oxide crystals, transition metal dichalcogenides, and in-plane anisotropic black phosphorus, all of which have been widely used in different nanotechnology applications. Finally, our Perspectives on the future directions of applications of functionalized 2D materials are given. The present Perspective sheds light on the current progress in nanotechnological applications of engineered 2D materials through surface functionalization. | ||||
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| Language | Wos | 001087770500008 | Publication Date | ||
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| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 3.2 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.2; 2023 IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:201281 | Serial | 9000 | ||
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| Author | Mychinko, M. | ||||
| Title | Advanced Electron Tomography to Investigate the Growth and Stability of Complex Metal Nanoparticles = Geavanceerde Elektronentomografie om de Groei en Stabiliteit van Complexe Metallische Nanodeeltjes te Onderzoeken | Type | Doctoral thesis | ||
| Year | 2024 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 227 p. | ||
| Keywords | Doctoral thesis; Electron microscopy for materials research (EMAT) | ||||
| Abstract | During the past decades, metallic nanoparticles (NPs) have attracted great attention in materials science due to their specific optical properties based on surface plasmon resonances. Because of these phenomena, plasmonic NPs (or nanoplasmonics) are very promising for application in biosensing, photocatalysts, medicine, data storage, solar energy conversion, etc. Currently, colloidal synthesis techniques enable scientists to routinely produce mono and bimetallic NPs of various shapes, sizes, composition, and elemental distribution, with superior properties for plasmonic applications. Two primary directions for further advancing nanoplasmonic-based technologies include synthesizing novel morphologies, such as highly asymmetric chiral NPs, and gaining deeper insights into the factors affecting the stability of produced nanoplasmonics. With the increasing complexity of nanoplasmonics morphologies and higher stability requirements, there is a pressing need for thorough investigations into their 3D structures and their evolution under different conditions, with high resolution. Electron tomography (ET) emerges as an ideal tool to retrieve shape and element-sensitive information about individual nanoparticles in 3D, achieving resolutions down to the atomic level. Moreover, ET techniques can be combined with in situ holders, enabling detailed studies of processes mimicking real applications of nanoplasmonic-based devices. The first part of this thesis will focus on detailed studies of chiral Au NPs, promising for spectroscopy techniques based on the differential absorption of left- and right-handed circularly polarized light. Specifically, I will discuss the primary strategies for wet-colloidal growth of the various types of intrinsically chiral Au NPs. Advanced ET methods will be demonstrated as powerful tools for characterizing the final helical morphologies of the produced Au NPs and for studying the chiral growth mechanisms by examining intermediate structures obtained during chiral growth. The second part will focus on the heat-induced stability of various Au@Ag core-shell NPs. Operating in real conditions, such as elevated temperatures, may cause particle reshaping and redistribution of metals between the core and shell, gradually altering nanoplasmonics properties. Hence, a thorough understanding of the influence of size, shape, and defects on these processes is crucial for further developments. Recently developed techniques, combining fast ET with in-situ heating holders, have allowed me to evaluate the influence of various parameters (size, shape, defect structure) on heat-induced elemental redistribution in Au@Ag core-shell nanoparticles qualitatively and quantitatively. Additionally, I will discuss the prospects of high-resolution ET for visualizing the diffusion of individual atoms within complex nanostructures. | ||||
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| ISSN | ISBN | Additional Links | UA library record | ||
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:202976 | Serial | 9001 | ||
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| Author | Mescia, L.; Bia, P.; Gielis, J.; Caratelli, D. | ||||
| Title | Advanced particle swarm optimization methods for electromagnetics | Type | P1 Proceeding | ||
| Year | 2023 | Publication | Abbreviated Journal | ||
| Volume | Issue | Pages | 109-122 T2 - Proceedings of the 1st International | ||
| Keywords | P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Electromagnetic design problems involve optimizing multiple parameters that are nonlinearly related to objective functions. Traditional optimization techniques require significant computational resources that grow exponentially as the problem size increases. Therefore, a method that can produce good results with moderate memory and computational resources is desirable. Bioinspired optimization methods, such as particle swarm optimization (PSO), are known for their computational efficiency and are commonly used in various scientific and technological fields. In this article we explore the potential of advanced PSO-based algorithms to tackle challenging electromagnetic design and analysis problems faced in real-life applications. It provides a detailed comparison between conventional PSO and its quantum-inspired version regarding accuracy and computational costs. Additionally, theoretical insights on convergence issues and sensitivity analysis on parameters influencing the stochastic process are reported. The utilization of a novel quantum PSO-based algorithm in advanced scenarios, such as reconfigurable and shaped lens antenna synthesis, is illustrated. The hybrid modeling approach, based on the unified geometrical description enabled by the Gielis Transformation, is applied in combination with a suitable quantum PSO-based algorithm, along with a geometrical tube tracing and physical optics technique for solving the inverse problem aimed at identifying the geometrical parameters that yield optimal antenna performance. | ||||
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| Language | Wos | Publication Date | 2023-11-29 | ||
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| ISSN | 978-90-833839-0-3 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:201048 | Serial | 9002 | ||
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| Author | Vingerhoets, R.; Brienza, C.; Sigurnjak, I.; Buysse, J.; Vlaeminck, S.E.; Spiller, M.; Meers, E. | ||||
| Title | Ammonia stripping and scrubbing followed by nitrification and denitrification saves costs for manure treatment based on a calibrated model approach | Type | A1 Journal article | ||
| Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
| Volume | 477 | Issue | Pages | 146984-14 | |
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Resource-efficient nitrogen management is of high environmental and economic interest, and manure represents the major nutrient flow in livestock-intensive regions. Ammonia stripping/scrubbing (SS) is an appealing nitrogen recovery route from manure, yet its real-life implementation has been limited thus far. In nutrient surplus regions like Flanders, treatment of the liquid fraction (LF) of (co–)digested manure typically consists of nitrification/denitrification (NDN) removing most N as nitrogen gas. Integrating SS before NDN in existing plants would expand treatment capacity and recover N while maintaining low N effluent values, yet cost estimations of this novel approach after process optimisation are not yet available. A programming model was developed and calibrated to minimise the treatment costs of this approach and find the balance between N recovery versus N removal. Four crucial operational parameters (CO2 stripping time, NH3 stripping time, temperature and NaOH addition) were optimised for 18 scenarios which were different in terms of technical set-up, influent characteristics and scrubber acid. The model shows that SS before NDN can decrease the costs by 1 to 56% under optimal conditions compared to treatment with NDN only, with 1 to 8% reduction for the LF of manure (22–29% recovered of N treated), and 11 to 56% reduction for the LF of co-digested manure (42–67% recovered of N treated), primarily dependent on resource pricing. This study shows the power of modelling for minimum-cost design and operation of manure treatment yielding savings while producing useful N recovery products with SS followed by NDN. | ||||
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| Language | Wos | 001108935900001 | Publication Date | 2023-10-28 | |
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| ISSN | 1385-8947; 1873-3212 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 15.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | |||
| Call Number | UA @ admin @ c:irua:200649 | Serial | 9003 | ||
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| Author | Zaryouh, H.; Verswyvel, H.; Bauwens, M.; Van Haesendonck, G.; Deben, C.; Lin, A.; De Waele, J.; Vermorken, J.B.; Koljenovic, S.; Bogaerts, A.; Lardon, F.; Smits, E.; Wouters, A. | ||||
| Title | De belofte van hoofdhalskankerorganoïden in kankeronderzoek : een blik op de toekomst | Type | A2 Journal article | ||
| Year | 2023 | Publication | Onco-hemato : multidisciplinair tijdschrift voor oncologie | Abbreviated Journal | |
| Volume | 17 | Issue | 7 | Pages | 54-58 |
| Keywords | A2 Journal article; Center for Oncological Research (CORE); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Hoofd-halskanker vormt een aanzienlijke uitdaging met bijna 900.000 nieuwe diagnoses per jaar, waarbij de jaarlijkse incidentie blijft stijgen. Vaak wordt de diagnose pas in een laat stadium gesteld, wat complexe behandelingen noodzakelijk maakt. Terugval van patiënten is helaas een veelvoorkomend probleem. De gemiddelde overlevingsduur is beperkt tot enkele maanden. Daarom is er een dringende behoefte om nieuwe, veelbelovende behandelingen te ontwikkelen voor patiënten met hoofd-halskanker. Voor het bereiken van deze vooruitgang spelen innovatieve studiemodellen een cruciale rol. Het ontwikkelen van deze nieuwe behandelingen start met laboratoriumonderzoek, waarbij traditionele tweedimensionale celculturen hun beperkingen hebben. Daarom verschuiven onderzoekers hun aandacht meer en meer naar geavanceerdere driedimensionale modellen, met hoofd-halskankerorganoïden als beloftevol nieuw model. Dit model behoudt immers zowel het genetische profiel als de morfologische kenmerken van de originele tumor van de hoofd-halskankerpatiënt. Hoofdhalskankerorganoïden bieden daarom de mogelijkheid om innovatieve behandelingen te testen en kunnen mogelijk zelfs de respons van een patiënt op bepaalde therapieën voorspellen. Hoewel tumororganoïden als ‘patiënt-in-het-lab’ veelbelovend zijn, zijn er uitdagingen te overwinnen, zoals de ontwikkelingstijd en de toepasbaarheid bij alle tumortypes, evenals het ontbreken van immuuncellen en andere micro-omgevingscomponenten. Er is daarom een grote behoefte aan gestandaardiseerde protocollen voor de ontwikkeling van organoïden en verkorting van de ontwikkelingstijd. Concluderend bieden driedimensionale hoofd-halskankerorganoïden een veelbelovend perspectief voor de toekomst van kankerbehandelingen. Ze hebben het potentieel om bij te dragen aan de ontwikkeling van gepersonaliseerde behandelingen en zo de overlevingskansen van kankerpatiënten te verbeteren. Het is echter belangrijk om hun voorspellend vermogen en toepassingsmogelijkheden verder te onderzoeken, voordat ze op grote schaal worden geïmplementeerd. | ||||
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| ISSN | 2030-2738 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | Most recent IF: NA | |||
| Call Number | UA @ admin @ c:irua:202271 | Serial | 9004 | ||
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| Author | Kovács, A.; Janssens, N.; Mielants, M.; Cornet, I.; Neyts, E.C.; Billen, P. | ||||
| Title | Biocatalyzed vinyl laurate transesterification in natural deep eutectic solvents | Type | A1 Journal article | ||
| Year | 2023 | Publication | Waste and biomass valorization | Abbreviated Journal | |
| Volume | Issue | Pages | 1-12 | ||
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Purpose Natural deep eutectic solvents (NADES) represent a green alternative to conventional organic solvents as reaction medium, offering more benign properties. To efficiently design NADES for biocatalysis, a better understanding of their effect on these reactions is needed. We hypothesize that this effect can be described by separately considering (1) the solvent interactions with the substrates, (2) the solvent viscosities and (3) the enzyme stability in NADES. Methods We investigated the effect of substrate solvation and viscosity on the reaction rate; and the stability of the enzyme in NADES. To this end, we monitored the conversion over time of the transesterification of vinyl laurate with 1- butanol by the lipase enzyme Candida antarctica B in NADES of different compounds and molar ratios. Results The initial reaction rate is higher in most NADES ( varying between 1.14 and 15.07 mu mol min(-1) mg(-1)) than in the reference n-hexane (4.0 mu mol min(-1) mg(-1))), but no clear relationship between viscosity and initial reaction rate was found. The increased reaction rate is most likely related to the solvation of the substrate due to a change in the activation energy of the reaction or a change in the conformation of the substrate. The enzyme retained part of its activity after the first 2 h of reaction (on average 20 % of the substrate reacted in the 2-24 h period). Enzyme incubation in ethylene glycol-based NADES resulted in a reduced reaction rate ( 15.07 vs. 3.34 mu mol min(-1) mg(-1)), but this may also be due to slow dissolution of the substrate. Conclusions The effect of viscosity seems to be marginal next to the effect of solvation and possible enzyme-NADES interaction. The enzyme retains some of its activity during the 24-hour measurements, but the enzyme incubation experiments did not yield accurate, comparable values. [GRAPHICS] . | ||||
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| Language | Wos | 001117290800003 | Publication Date | 2023-12-07 | |
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| ISSN | 1877-2641; 1877-265x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.2 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 3.2; 2023 IF: 1.337 | |||
| Call Number | UA @ admin @ c:irua:202709 | Serial | 9005 | ||
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| Author | Khalilov, U.; Uljayev, U.; Mehmonov, K.; Nematollahi, P.; Yusupov, M.; Neyts, E.C.; Neyts, E.C. | ||||
| Title | Can endohedral transition metals enhance hydrogen storage in carbon nanotubes? | Type | A1 Journal article | ||
| Year | 2024 | Publication | International journal of hydrogen energy | Abbreviated Journal | |
| Volume | 55 | Issue | Pages | 640-610 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions. | ||||
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| Language | Wos | 001142427400001 | Publication Date | 2023-11-24 | |
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| ISSN | 0360-3199 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.2 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 7.2; 2024 IF: 3.582 | |||
| Call Number | UA @ admin @ c:irua:202315 | Serial | 9006 | ||
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