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Author Kumar, N.; Perez-Novo, C.; Shaw, P.; Logie, E.; Privat-Maldonado, A.; Dewilde, S.; Smits, E.; Berghe, W.V.; Bogaerts, A. pdf  url
doi  openurl
  Title Physical plasma-derived oxidants sensitize pancreatic cancer cells to ferroptotic cell death Type A1 Journal article
  Year 2021 Publication Free Radical Biology And Medicine Abbreviated Journal Free Radical Bio Med  
  Volume 166 Issue Pages 187-200  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)  
  Abstract Despite modern therapeutic advances, the survival prospects of pancreatic cancer patients remain poor, due to chemoresistance and dysregulated oncogenic kinase signaling networks. We applied a novel kinome activitymapping approach using biological peptide targets as phospho-sensors to identify vulnerable kinase de­pendencies for therapy sensitization by physical plasma. Ser/Thr-kinome specific activity changes were mapped upon induction of ferroptotic cell death in pancreatic tumor cells exposed to reactive oxygen and nitrogen species of plasma-treated water (PTW). This revealed a broad kinome activity response involving the CAMK, the AGC and CMGC family of kinases. This systems-level kinome network response supports stress adaptive switches between chemoresistant anti-oxidant responses of Kelch-like ECH-associated protein 1 (KEAP1)/Heme Oxy­genase 1 (HMOX1) and ferroptotic cell death sensitization upon suppression of Nuclear factor (erythroid derived 2)-like 2 (NRF2) and Glutathione peroxidase 4 (GPX4). This is further supported by ex vivo experiments in the chicken chorioallantoic membrane assay, showing decreased GPX4 and Glutathione (GSH) expression as well as increased lipid peroxidation, along with suppressed BxPC-3 tumor growth in response to PTW. Taken all together, we demonstrate that plasma treated water-derived oxidants sensitize pancreatic cancer cells to fer­roptotic cell death by targeting a NRF2-HMOX1-GPX4 specific kinase signaling network.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000632703400001 Publication Date 2021-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0891-5849 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.606 Times cited Open Access OpenAccess  
  Notes We gratefully acknowledge the financial support obtained from the Research Foundation Flanders (FWO), Belgium, grant number 12J5617 N and Department of Biotechnology (DBT) Ramalingaswami Re-entry Fellowship, India, grant number D.O.NO.BT/HRD/35/02/2006. We are thankful to the Laboratory of Experimental Hematology, for providing the facilities for the experimental and fluorescence micro­scopy work. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), Belgium. The Kinome profiling was performed at the Epigenetic Signaling service facility (PPES-UA) funded by the Hercules Foundation and Foundation against cancer Belgium (KOTK 7872). Approved Most recent IF: 5.606  
  Call Number (down) PLASMANT @ plasmant @c:irua:176878 Serial 6711  
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Author Vanraes, P.; Bogaerts, A. pdf  url
doi  openurl
  Title Laser-induced excitation mechanisms and phase transitions in spectrochemical analysis – Review of the fundamentals Type A1 Journal article
  Year 2021 Publication Spectrochimica Acta Part B-Atomic Spectroscopy Abbreviated Journal Spectrochim Acta B  
  Volume 179 Issue Pages 106091  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Nowadays, lasers are commonly applied in spectrochemical analysis methods, for sampling, plasma formation or a combination of both. Despite the numerous investigations that have been performed on these applications, the underlying processes are still insufficiently understood. In order to fasten progress in the field and in honor of the lifework of professor Rick Russo, we here provide a brief overview of the fundamental mechanisms in lasermatter interaction as proposed in literature, and throw the spotlight on some aspects that have not received much attention yet. For an organized discussion, we choose laser ablation, laser desorption and the associated gaseous plasma formation as the central processes in this perspective article, based on a classification of the laserbased spectrochemical analysis techniques and the corresponding laser-matter interaction regimes. First, we put the looking glass over the excitation and thermalization mechanisms in the laser-irradiated condensed phase, for which we propose the so-called multi-plasma model. This novel model can be understood as an extension of the well-known two-temperature model, featuring multiple thermodynamic dimensions, each of which corresponds to a quasi-particle type. Next, the focus is placed on the mass transfer and ionization mechanisms, after which we shortly highlight the possible role of anisotropic and magnetic effects in the laser-excited material. We hope this perspective article motivates more fundamental research on laser-matter interaction, as a continuation of the lifework of Rick Russo.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000631868700005 Publication Date 2021-03-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0584-8547 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.241 Times cited Open Access OpenAccess  
  Notes University of Antwerp; We acknowledge funding by a University of Antwerp BOF grant and by a University of Antwerp Methusalem grant. Approved Most recent IF: 3.241  
  Call Number (down) PLASMANT @ plasmant @c:irua:176876 Serial 6710  
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Author Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. url  doi
openurl 
  Title Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations Type A1 Journal article
  Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 23 Issue 7 Pages 4205-4216  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.  
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  Publisher Place of Publication Editor  
  Language Wos 000621595300016 Publication Date 2021-01-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. 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 FWO and the Flemish Government. Approved Most recent IF: 4.123  
  Call Number (down) PLASMANT @ plasmant @c:irua:176672 Serial 6742  
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Author Song, C.-H.; Attri, P.; Ku, S.-K.; Han, I.; Bogaerts, A.; Choi, E.H. pdf  url
doi  openurl
  Title Cocktail of reactive species generated by cold atmospheric plasma: oral administration induces non-small cell lung cancer cell death Type A1 Journal article
  Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 54 Issue 18 Pages 185202  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, with 85% of all lung cancer reported as NSCLC. Moreover, there are no effective treatments in advanced NSCLC. This study shows for the first time that oral administration of plasma-treated water (PTW) can cure advanced NSCLC. The cold plasma in water generates a cocktail of reactive species, and oral administration of this cocktail to mice showed no toxicities even at the highest dose of PTW, after a single dose and repeated doses for 28 d in mice. In vivo studies reveal that PTW showed favorable anticancer effects on chemo-resistant lung cancer, similarly to gefitinib treatment as a reference drug in a chemo-resistant NSCLC model. The anticancer activities of PTW seem to be involved in inhibiting proliferation and angiogenesis and enhancing apoptosis in the cancer cells. Interestingly, the PTW contributes to enhanced immune response and improved cachexia in the model.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000621503200001 Publication Date 2021-05-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited Open Access OpenAccess  
  Notes National Research Foundation (NRF) of Korea, NRF-2016K1A4A3914113 ; We gratefully acknowledge financial support from the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University. Approved Most recent IF: 2.588  
  Call Number (down) PLASMANT @ plasmant @c:irua:176649 Serial 6747  
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Author Zhang, Q.‐Z.; Zhang, L.; Yang, D.‐Z.; Schulze, J.; Wang, Y.‐N.; Bogaerts, A. pdf  url
doi  openurl
  Title Positive and negative streamer propagation in volume dielectric barrier discharges with planar and porous electrodes Type A1 Journal article
  Year 2021 Publication Plasma Processes And Polymers Abbreviated Journal Plasma Process Polym  
  Volume 18 Issue 4 Pages 2000234  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The spatiotemporal dynamics of volume and surface positive and negative streamers in a pintoplate volume dielectric barrier discharge is investigated in this study. The discharge characteristics are found to be completely different for positive and negative streamers. First, the spatial propagation of a positive streamer is found to rely on electron avalanches caused by photo-electrons in front of the streamer head, whereas this is not the case for negative streamers. Second, our simulations reveal an interesting phenomenon of floating positive surface discharges, which develop when a positive streamer reaches a dielectric wall and which explain the experimentally observed branching characteristics. Third, we report for the first time, the interactions between a positive streamer and dielectric pores, in which both the pore diameter and depth affect the evolution of a positive streamer.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000617876700001 Publication Date 2021-02-17  
  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 2.846 Times cited Open Access OpenAccess  
  Notes Dalian University of Technology, DUT19RC(3)045 ; National Natural Science Foundation of China, 12020101005 ; Deutsche Forschungsgemeinschaft, SFB 1316 project A5 ; Universiteit Antwerpen, TOP‐BOF ; The authors acknowledge financial support from the TOP-BOF project of the University of Antwerp. This study was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Funding by the German Research Foundation (DFG) in the frame of the Collaborative Research Center SFB 1316, project A5, National Natural Science Foundation of China (No. 12020101005), and the Scientific Research Foundation from Dalian University of Technology (DUT19RC(3)045) is also acknowledged. Approved Most recent IF: 2.846  
  Call Number (down) PLASMANT @ plasmant @c:irua:176565 Serial 6744  
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Author Lin, A.; Razzokov, J.; Verswyvel, H.; Privat-Maldonado, A.; De Backer, J.; Yusupov, M.; Cardenas De La Hoz, E.; Ponsaerts, P.; Smits, E.; Bogaerts, A. url  doi
openurl 
  Title Oxidation of Innate Immune Checkpoint CD47 on Cancer Cells with Non-Thermal Plasma Type A1 Journal article
  Year 2021 Publication Cancers Abbreviated Journal Cancers  
  Volume 13 Issue 3 Pages 579  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE)  
  Abstract Non-thermal plasma (NTP) therapy has been emerging as a promising cancer treatment strategy, and recently, its ability to locally induce immunogenic cancer cell death is being unraveled. We hypothesized that the chemical species produced by NTP reduce immunosuppressive surface proteins and checkpoints that are overexpressed on cancerous cells. Here, 3D in vitro tumor models, an in vivo mouse model, and molecular dynamics simulations are used to investigate the effect of NTP on CD47, a key innate immune checkpoint. CD47 is immediately modulated after NTP treatment and simulations reveal the potential oxidized salt-bridges responsible for conformational changes. Umbrella sampling simulations of CD47 with its receptor, signal-regulatory protein alpha (SIRPα), demonstrate that the induced-conformational changes reduce its binding affinity. Taken together, this work provides new insight into fundamental, chemical NTP-cancer cell interaction mechanisms and a previously overlooked advantage of present NTP cancer therapy: reducing immunosuppressive signals on the surface of cancer cells.  
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  Publisher Place of Publication Editor  
  Language Wos 000614960600001 Publication Date 2021-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes We thank Erik Fransen (University of Antwerp; Antwerp, Belgium) for his help and guidance on the statistical analysis. Approved Most recent IF: NA  
  Call Number (down) PLASMANT @ plasmant @c:irua:176455 Serial 6709  
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Author Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C. url  doi
openurl 
  Title Effect of chemical modification on electronic transport properties of carbyne Type A1 Journal article
  Year 2021 Publication Journal Of Computational Electronics Abbreviated Journal J Comput Electron  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000617664900001 Publication Date 2021-02-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1569-8025 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.526 Times cited Open Access OpenAccess  
  Notes Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. Approved Most recent IF: 1.526  
  Call Number (down) PLASMANT @ plasmant @c:irua:176169 Serial 6708  
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Author Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A. pdf  url
doi  openurl
  Title NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation Type A1 Journal article
  Year 2021 Publication Green Chemistry Abbreviated Journal Green Chem  
  Volume 23 Issue 4 Pages 1748-1757  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000629630600021 Publication Date 2021-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9262 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.125 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and 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 calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses. Approved Most recent IF: 9.125  
  Call Number (down) PLASMANT @ plasmant @c:irua:176022 Serial 6678  
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Author Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2at Reduced Temperature Type A1 Journal article
  Year 2021 Publication Acs Catalysis Abbreviated Journal Acs Catal  
  Volume 11 Issue 3 Pages 1765-1773  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000618540300057 Publication Date 2021-02-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 10.614 Times cited Open Access OpenAccess  
  Notes Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge financial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249]. Approved Most recent IF: 10.614  
  Call Number (down) PLASMANT @ plasmant @c:irua:175880 Serial 6675  
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Author van ‘t Veer, K.; van Alphen, S.; Remy, A.; Gorbanev, Y.; De Geyter, N.; Snyders, R.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Spatially and temporally non-uniform plasmas: microdischarges from the perspective of molecules in a packed bed plasma reactor Type A1 Journal article
  Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 54 Issue 17 Pages 174002  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Dielectric barrier discharges (DBDs) typically operate in the filamentary regime and thus exhibit great spatial and temporal non-uniformity. In order to optimize DBDs for various applications, such as in plasma catalysis, more fundamental insight is needed. Here, we consider how the millions of microdischarges, characteristic for a DBD, influence individual gas molecules. We use a Monte Carlo approach to determine the number of microdischarges to which a single molecule would be exposed, by means of particle tracing simulations through a full-scale packed bed DBD reactor, as well as an empty DBD reactor. We find that the fraction of microdischarges to which the molecules are exposed can be approximated as the microdischarge volume over the entire reactor gas volume. The use of this concept provides good agreement between a plasma-catalytic kinetics model and experiments for plasma-catalytic NH3 synthesis. We also show that the concept of the fraction of microdischarges indicates the efficiency by which the plasma power is transferred to the gas molecules. This generalised concept is also applicable for other spatially and temporally non-uniform plasmas.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000618776000001 Publication Date 2021-04-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited Open Access OpenAccess  
  Notes Excellence of Science FWO-FNRS project, FWO grant ID GoF9618n ; Flemish Government, project P2C (HBC.2019.0108) ; H2020 European Research Council, grant agreement No 810182 – SCOPE ERC Synergy pr ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No 810182—SCOPE ERC Synergy project) and by the Flemish Government through the Moonshot cSBO project P2C (HBC. 2019.0108). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Hamid Ahmadi Eshtehardi for discussions on the plasma-kinetic DBD model and Yannick Engelmann for discussions on the surface kinetics model. Approved Most recent IF: 2.588  
  Call Number (down) PLASMANT @ plasmant @c:irua:175878 Serial 6674  
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Author Loenders, B.; Engelmann, Y.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Catalytic Partial Oxidation of Methane on Pt(111): A Microkinetic Study on the Role of Different Plasma Species Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 5 Pages 2966-2983  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract We use microkinetic modeling to examine the potential of plasma-catalytic partial oxidation (POX) of CH4 as a promising new approach to produce oxygenates. We study how different plasma species affect POX of CH4 on the Pt(111) surface, and we discuss the associated kinetic and mechanistic changes. We discuss the effect of vibrationally excited CH4 and O2, as well as plasma-generated radicals and stable intermediates. Our results show that vibrational excitation enhances the turnover frequency (TOF) of catalytic CH4 dissociation and has good potential for improving the selectivities toward CH3OH, HCOOH, and C2 hydrocarbons. Nevertheless, when also considering plasma-generated radicals, we find that these species mainly govern the surface chemistry. Additionally, we find that plasma-generated radicals and stable intermediates enhance the TOFs of COx and oxygenates, increase the selectivity toward oxygenates, and make the formation of HCOOH more significant on Pt(111). We also briefly illustrate the potential impact of Eley−Rideal reactions that involve plasma-generated radicals. Finally, we reveal how various radicals affect the catalyst surface chemistry and we link this to the formation of different products. This allows us to make suggestions on how the plasma composition should be altered to improve the formation of desired products.  
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  Corporate Author Thesis  
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  Language Wos 000619760700017 Publication Date 2021-02-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access OpenAccess  
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; We thank Tom Butterworth for the interesting discussions regarding the calculation of the vibrational populations of methane and for taking the time to share his thoughts and experiences on the matter. This research is supported by the FWO-SBO project PLASMACATDesign (grant number S001619N). We also acknowledge financial support from the TOP-BOF project of the University of Antwerp and from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Approved Most recent IF: 4.536  
  Call Number (down) PLASMANT @ plasmant @c:irua:175873 Serial 6672  
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Author Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. url  doi
openurl 
  Title Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers Type A1 Journal article
  Year 2021 Publication npj 2D Materials and Applications Abbreviated Journal npj 2D Mater Appl  
  Volume 5 Issue 1 Pages 17  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000613258900001 Publication Date 2021-01-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2397-7132 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. Approved Most recent IF: NA  
  Call Number (down) PLASMANT @ plasmant @c:irua:175871 Serial 6671  
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Author Khalilov, U.; Neyts, E.C. pdf  url
doi  openurl
  Title Mechanisms of selective nanocarbon synthesis inside carbon nanotubes Type A1 Journal article
  Year 2021 Publication Carbon Abbreviated Journal Carbon  
  Volume 171 Issue Pages 72-78  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000598371500009 Publication Date 2020-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 6.337 Times cited Open Access OpenAccess  
  Notes Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. Approved Most recent IF: 6.337  
  Call Number (down) PLASMANT @ plasmant @c:irua:172459 Serial 6414  
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Author Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A. pdf  url
doi  openurl
  Title On the kinetics and equilibria of plasma-based dry reforming of methane Type A1 Journal article
  Year 2021 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J  
  Volume 405 Issue Pages 126630  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma reactors are interesting for gas-based chemical conversion but the fundamental relation between the plasma chemistry and selected conditions remains poorly understood. Apparent kinetic parameters for the loss and formation processes of individual components of gas conversion processes, can however be extracted by performing experiments in an extended residence time range (2–75 s) and fitting the gas composition to a firstorder kinetic model of the evolution towards partial chemical equilibrium (PCE). We specifically investigated the differences in kinetic characteristics and PCE state of the CO2 dissociation and CH4 reforming reactions in a dielectric barrier discharge reactor (DBD), how these are mutually affected when combining both gases in the dry reforming of methane (DRM) reaction, and how they change when a packing material (non-porous SiO2) is added to the reactor. We find that CO2 dissociation is characterized by a comparatively high reaction rate of 0.120 s−1 compared to CH4 reforming at 0.041 s−1; whereas CH4 reforming reaches higher equilibrium conversions, 82% compared to 53.6% for CO2 dissociation. Combining both feed gases makes the DRM reaction to proceed at a relatively high rate (0.088 s−1), and high conversion (75.4%) compared to CO2 dissociation, through accessing new chemical pathways between the products of CO2 and CH4. The addition of the packing material can also distinctly influence the conversion rate and position of the equilibrium, but its precise effect depends strongly on the gas composition. Comparing different CO2:CH4 ratios reveals the delicate balance of the combined chemistry. CO2 drives the loss reactions in DRM, whereas CH4 in the mixture suppresses back reactions. As a result, our methodology provides some of the insight necessary to systematically tune the conversion process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000621197700003 Publication Date 2020-08-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited Open Access OpenAccess  
  Notes The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientific Research (FWO; grant number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp. Approved Most recent IF: 6.216  
  Call Number (down) PLASMANT @ plasmant @c:irua:172458 Serial 6411  
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Author Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. pdf  url
doi  openurl
  Title Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles Type A1 Journal article
  Year 2021 Publication Carbon Abbreviated Journal Carbon  
  Volume 171 Issue Pages 806-813  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000598371500084 Publication Date 2020-09-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0008-6223 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.337 Times cited Open Access OpenAccess  
  Notes Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 Approved Most recent IF: 6.337  
  Call Number (down) PLASMANT @ plasmant @c:irua:172452 Serial 6421  
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Author Uytdenhouwen, Y.; Hereijgers, J.; Breugelmans, T.; Cool, P.; Bogaerts, A. pdf  url
doi  openurl
  Title How gas flow design can influence the performance of a DBD plasma reactor for dry reforming of methane Type A1 Journal article
  Year 2021 Publication Chemical Engineering Journal Abbreviated Journal Chem Eng J  
  Volume 405 Issue Pages 126618  
  Keywords A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract DBD plasma reactors are commonly used in a static ‘one inlet – one outlet’ design that goes against reactor design principles for multi-component reactions, such as dry reforming of methane (DRM). Therefore, in this paper we have developed a novel reactor design, and investigated how the shape and size of the reaction zone, as well as gradual gas addition, and the method of mixing CO2 and CH4 can influence the conversion and product com­ position of DRM. Even in the standard ‘one inlet – one outlet’ design, the direction of the gas flow (i.e. short or long path through the reactor, which defines the gas velocity at fixed residence time), as well as the dimensions of the reaction zone and the power delivery to the reactor, largely affect the performance. Using gradual gas addition and separate plasma activation zones for the individual gases give increased conversions within the same operational parameters, by optimising mixing ratios and kinetics. The choice of the main (pre-activated) gas and the direction of gas flow largely affect the conversion and energy cost, while the gas inlet position during separate addition only influences the product distribution.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000626511800005 Publication Date 2020-08-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.216 Times cited Open Access OpenAccess  
  Notes Interreg; Flanders; FWO; University of Antwerp; The authors acknowledge financial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund 13 for Scientific Research (FWO; grant number: G.0254.14N), and an IOFSBO (SynCO2Chem) project from the University of Antwerp. Approved Most recent IF: 6.216  
  Call Number (down) PLASMANT @ plasmant @c:irua:170609 Serial 6410  
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Author Kleinhans, K.; Hallemans, M.; Huysveld, S.; Thomassen, G.; Ragaert, K.; Van Geem, K.M.; Roosen, M.; Mys, N.; Dewulf, J.; De Meester, S. pdf  doi
openurl 
  Title Development and application of a predictive modelling approach for household packaging waste flows in sorting facilities Type A1 Journal Article
  Year 2021 Publication Waste Management Abbreviated Journal Waste Management  
  Volume 120 Issue Pages 290-302  
  Keywords A1 Journal Article; Engineering Management (ENM) ;  
  Abstract Household packaging waste sorting facilities consist of complex networks of processes to separate diverse waste streams. These facilities are a key first step to re-enter materials into the recycling chain. However, so far there are no general methods to predict the performance of such sorting facilities, i.e.

how efficiently the heterogeneous packaging waste is sorted into fractions with value for further recycling. In this paper, a model of the material flow in a sorting facility is presented, which allows changing the incoming waste composition, split factors on the sorting units as well as the setup of the sorting facility. The performance of the sorting facility is judged based on the purity of the output material (grade) and the recovery of the input material. A validation of the model was performed via a case study on Belgian post-consumer packaging waste with a selection of typical waste items that can be found in this stream. Moreover, the model was used to predict the possible sorting qualities of future Belgian postconsumer packaging waste after an extension of the allowed waste packaging items in the waste stream. Finally, a sensitivity analysis was performed on the split factors, which are a key data source in the model. Overall, the developed model is flexible and able to predict the performance of packaging waste sorting facilities as well as support waste management and design for recycling decisions, including future

design of packaging, to ensure proper sorting and separation.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2020-12-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0956053X ISBN Additional Links  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes We would like to thank Indaver (https://www.indaver.com/been/home/), especially Erik Huybrechts, Eric Goddaert, Eline Meyvis and Erik Moerman, for their great support on this research. Furthermore, we would like to acknowledge the help of Colruyt (https://www.colruyt.be/) and CEFLEX (https://ceflex.eu/) for the pre-studies for this research. Moreover, we would like to show our appreciation for the financial support by the Catalisti-ICON project (HBC.2018.0262) MATTER (Mechanical and Thermochemical Recycling of mixed plastic waste) funded by Flanders Innovation & Entrepreneurship (VLAIO). We also thank the Interreg 2 Seas program PlastiCity that is co-funded by the European Regional Development Fund under subsidy contract No. 2S05-021 and the province of East-Flanders for funding this research. Approved Most recent IF: NA  
  Call Number (down) ENM @ enm @ Serial 6667  
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Author Buchmayr, A.; Verhofstadt, E.; Van Ootegem, L.; Sanjuan Delmás, D.; Thomassen, G.; Dewulf, J. url  doi
openurl 
  Title The path to sustainable energy supply systems: Proposal of an integrative sustainability assessment framework Type A1 Journal Article
  Year 2021 Publication Renewable & Sustainable Energy Reviews Abbreviated Journal Renew Sust Energ Rev  
  Volume 138 Issue Pages 110666  
  Keywords A1 Journal Article; Engineering Management (ENM) ;  
  Abstract Energy supply is essential for the functioning and well-being of a society. Decision-makers are faced with the challenge to balance burdens and benefits of energy supply practices with the aim to achieve environmental, economic, and social sustainability. Literature exhibits a broad variety of sustainability assessment frameworks for energy supply technologies. However, there is no consensus on which aspects need to be covered for a comprehensive assessment of sustainability. While some aspects, such as environmental emission damage, receive predominant attention, there is a lack of coverage and adequate quantification for others. This led in the past to an unbalanced basis for decision-making.

Based on an analysis of literature, 12 impact categories were identified for the assessment of energy technologies. The analysis included the judgement of quantification approaches regarding their significance for describing the impact categories and their maturity resulting in the proposal of 12 concrete indicators. A framework is proposed to manage and integrate the assessment of single impact categories. The framework produces normalized and weighted output indicators to use in the form of a dashboard or alternatively a single sustainability index for informed decision-making.

Finally, the proposed sustainability assessment framework relies on life cycle, local impact, and supply chain risks assessment. It consists of both well-established assessment methods as well as suggestions for new indicators in order to allow a full assessment of all impact categories. It thereby goes beyond the isolated assessment of impacts and offers the basis for comparison of complete energy supply mixes.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2020-12-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1364-0321 ISBN Additional Links  
  Impact Factor 8.05 Times cited Open Access Not_Open_Access  
  Notes The authors acknowledge the financial support received from the Special Research Fund (Bijzonder Onderzoeksfonds – BOF) of Ghent University under grant agreement number BOF.24Y.2018.003. Approved Most recent IF: 8.05  
  Call Number (down) ENM @ enm @ Serial 6680  
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Author Thomassen, G.; Huysveld, S.; Boone, L.; Vilain, C.; Geysen, D.; Huysman, K.; Cools, B.; Dewulf, J. url  doi
openurl 
  Title The environmental impact of household's water use: A case study in Flanders assessing various water sources, production methods and consumption patterns Type A1 Journal Article
  Year 2021 Publication Science Of The Total Environment Abbreviated Journal Sci Total Environ  
  Volume 770 Issue Pages 145398  
  Keywords A1 Journal Article; Engineering Management (ENM) ;  
  Abstract Responsible water use and sustainable consumption and production are high on the agenda of multiple stakeholders. Different water supply sources are available, including tap water, bottled water, domestically harvested rainwater and domestically abstracted groundwater. The extent to which each of these water supply sources is used, differs over consumption patterns in various housing types, being detached houses, semi-detached houses, terraced houses and apartments. To identify the environmental impact of a household's water use and potential environmental impact reduction strategies, a holistic assessment is required. In this paper, the environmental impact of a household's water use in Flanders (Belgium) was assessed including four different water supply sources and four different consumption patterns by means of a life cycle assessment. The outcomes of this study reveal a large difference between the environmental impact of bottled water use, having a global warming impact of 259 kg CO2-eq.·m−3, compared to the other three supply sources. Tap water supply had the lowest global warming impact (0.17 kg CO2-eq.·m−3) and resource footprint (6.51 MJex·m−3) of all water supply sources. The most efficient strategy to reduce the environmental impact of household's water use is to shift the water consumption from bottled to tap water consumption. This would induce a reduction in global warming impact of the water use of an inhabitant in Flanders by on average 80%, saving 0.1 kg CO2-eq.·day−1 in case of groundwater-based tap water. These results provide insights into sustainable water use for multiple consumption patterns and can be used to better frame the environmental benefits of tap water use.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2021-01-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0048-9697 ISBN Additional Links  
  Impact Factor 4.9 Times cited Open Access Not_Open_Access  
  Notes This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Approved Most recent IF: 4.9  
  Call Number (down) ENM @ enm @ Serial 6681  
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Author Altantzis, T.; Wang, D.; Kadu, A.; van Blaaderen, A.; Bals, S. url  doi
openurl 
  Title Optimized 3D Reconstruction of Large, Compact Assemblies of Metallic Nanoparticles Type A1 Journal article
  Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 47 Pages 26240-26246  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract 3D characterization of assemblies of nanoparticles is of great importance to determine their structure-property connection. Such investigations become increasingly more challenging when the assemblies become larger and more compact. In this paper, we propose an optimized approach for electron tomography to minimize artefacts related to beam broadening in High Angle Annular Dark-Field Scanning Transmission Electron Microscopy mode. These artefacts are typically present at one side of the reconstructed 3D data set for thick nanoparticle assemblies. To overcome this problem, we propose a procedure in which two tomographic tilt series of the same sample are acquired. After acquiring the first series, the sample is flipped over 180o, and a second tilt series is acquired. By merging the two reconstructions, blurring in the reconstructed volume is minimized. Next, this approach is combined with an advanced three-dimensional reconstruction algorithm yielding quantitative structural information. Here, the approach is applied to a thick and compact assembly of spherical Au nanoparticles, but the methodology can we used to investigate a broad range of samples.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000752810100031 Publication Date 2021-12-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 4 Open Access OpenAccess  
  Notes This work was supported by the European Research Council (grant No. 815128−REALNANO to S.B.). T.A. acknowledges the University of Antwerp Research fund (BOF). D.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union’s Seventh Framework Program (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom).; sygmaSB Approved Most recent IF: 4.536  
  Call Number (down) EMAT @ emat @c:irua:185224 Serial 6904  
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Author Chen, B.; Gauquelin, N.; Green, R.J.; Verbeeck, J.; Rijnders, G.; Koster, G. url  doi
openurl 
  Title Asymmetric Interfacial Intermixing Associated Magnetic Coupling in LaMnO3/LaFeO3 Heterostructures Type A1 Journal article
  Year 2021 Publication Frontiers in physics Abbreviated Journal Front. Phys.  
  Volume 9 Issue Pages  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The structural and magnetic properties of LaMnO<sub>3</sub>/LaFeO<sub>3</sub>(LMO/LFO) heterostructures are characterized using a combination of scanning transmission electron microscopy, electron energy-loss spectroscopy, bulk magnetometry, and resonant x-ray reflectivity. Unlike the relatively abrupt interface when LMO is deposited on top of LFO, the interface with reversed growth order shows significant cation intermixing of Mn<sup>3+</sup>and Fe<sup>3+</sup>, spreading ∼8 unit cells across the interface. The asymmetric interfacial chemical profiles result in distinct magnetic properties. The bilayer with abrupt interface shows a single magnetic hysteresis loop with strongly enhanced coercivity, as compared to the LMO plain film. However, the bilayer with intermixed interface shows a step-like hysteresis loop, associated with the separate switching of the “clean” and intermixed LMO sublayers. Our study illustrates the key role of interfacial chemical profile in determining the functional properties of oxide heterostructures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000745284500001 Publication Date 2021-12-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2296-424X ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited 1 Open Access OpenAccess  
  Notes This work is supported by the international M-ERA.NET project SIOX (project 4288) and H2020 project ULPEC (project 732642). The X-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. NG and JV acknowledge funding from GOA project “Solarpaint” of the University of Antwerp. RG was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC). Part of the research described in this paper was performed at the Canadian Light Source, a national research facility of the University of Saskatchewan, which is supported by the Canada Foundation for Innovation (CFI), NSERC, the National Research Council (NRC), the Canadian Institutes of Health Research (CIHR), the Government of Saskatchewan, and the University of Saskatchewan. Approved Most recent IF: NA  
  Call Number (down) EMAT @ emat @c:irua:185176 Serial 6901  
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Author Zheng, Y.-R.; Vernieres, J.; Wang, Z.; Zhang, K.; Hochfilzer, D.; Krempl, K.; Liao, T.-W.; Presel, F.; Altantzis, T.; Fatermans, J.; Scott, S.B.; Secher, N.M.; Moon, C.; Liu, P.; Bals, S.; Van Aert, S.; Cao, A.; Anand, M.; Nørskov, J.K.; Kibsgaard, J.; Chorkendorff, I. url  doi
openurl 
  Title Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts Type A1 Journal article
  Year 2021 Publication Nature Energy Abbreviated Journal Nat Energy  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract Development of low-cost and high-performance oxygen evolution reaction catalysts is key to implementing polymer electrolyte membrane water electrolyzers for hydrogen production. Iridium-based oxides are the state-of-the-art acidic oxygen evolution reactio catalysts but still suffer from inadequate activity and stability, and iridium's scarcity motivates the discovery of catalysts with lower iridium loadings. Here we report a mass-selected iridium-tantalum oxide catalyst prepared by a magnetron-based cluster source with considerably reduced noble-metal loadings beyond a commercial IrO2 catalyst. A sensitive electrochemistry/mass-spectrometry instrument coupled with isotope labelling was employed to investigate the oxygen production rate under dynamic operating conditions to account for the occurrence of side reactions and quantify the number of surface active sites. Iridium-tantalum oxide nanoparticles smaller than 2 nm exhibit a mass activity of 1.2 ± 0.5 kA “g” _“Ir” ^“-1” and a turnover frequency of 2.3 ± 0.9 s-1 at 320 mV overpotential, which are two and four times higher than those of mass-selected IrO2, respectively. Density functional theory calculations reveal that special iridium coordinations and the lowered aqueous decomposition free energy might be responsible for the enhanced performance.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000728458000001 Publication Date 2021-12-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2058-7546 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 95 Open Access OpenAccess  
  Notes Y.-R.Z. and Z.W acknowledge funding from the Toyota Research Institute. This project has received funding from VILLUM FONDEN (grant no. 9455) and the European Research Council under the European Union’s Horizon 2020 research and innovation programme (grants no. 741860-CLUNATRA, no. 815128−REALNANO and no. 770887−PICOMETRICS). S.B. and S.V.A. acknowledge funding from the Research Foundation Flanders (FWO, G026718N and G050218N). T.A. acknowledges the University of Antwerp Research Fund (BOF). STEM measurements were supported by the European Union's Horizon 2020 Research Infrastructure-Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3.; sygmaSB Approved Most recent IF: NA  
  Call Number (down) EMAT @ emat @c:irua:184794 Serial 6903  
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Author Mushtaq, A.; Pradhan, B.; Kushavah, D.; Zhang, Y.; Wolf, M.; Schrenker, N.; Fron, E.; Bals, S.; Hofkens, J.; Debroye, E.; Pal, S.K. pdf  url
doi  openurl
  Title Third-Order Nonlinear Optical Properties and Saturation of Two-Photon Absorption in Lead-Free Double Perovskite Nanocrystals under Femtosecond Excitation Type A1 Journal article
  Year 2021 Publication Acs Photonics Abbreviated Journal Acs Photonics  
  Volume 8 Issue 11 Pages 3365-3374  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Lead halide perovskites have been widely explored

in the field of photovoltaics, light-emitting diodes, and lasers due to

their outstanding linear and nonlinear optical (NLO) properties.

But, the presence of lead toxicity and low chemical stability remain

serious concerns. Lead-free double perovskite with excellent

optical properties and chemical stability could be an alternative.

However, proper examination of the NLO properties of such a

material is crucial to identify their utility for future nonlinear device

applications. Herein, we have made use of femtosecond (fs) Z-scan

technique to explore the NLO properties of Cs2AgIn0.9Bi0.1Cl6

nanocrystals (NCs). Our measurements suggest that under

nonresonant fs excitation, perovskite NCs exhibit strong twophoton

absorption (TPA). The observed saturation of TPA at high

light intensities has been explained by a customized model. Furthermore, we have demonstrated a change in the nonlinear refractive

index of the NCs under varying input intensities. The strong TPA absorption of lead-free double perovskite NCs could be used for

Kerr nonlinearity-based nonlinear applications such as optical shutters for picosecond lasers.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000757024100028 Publication Date 2021-11-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2330-4022 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.756 Times cited 25 Open Access OpenAccess  
  Notes A.M. is thankful to IIT Mandi for his fellowship and Advanced Materials Research Centre for the experimental facilities. A.M. is also thankful to Torbjörn Pascher (Pascher Instrument) for writing the Z-scan data acquisition program. J.H. acknowledges financial support from the Research Foundation-Flanders (FWO, Grant No. G983.19N, G0A5817N, and G0H6316N) and the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04). B.P. acknowledges postdoctoral fellowship from the Research Foundation- Flanders (FWO Grant No. 1275521N). D.K. acknowledges the financial support from Science and Engineering Research Board (Grant No. PDF/2018/003146), India. N.J.S. acknowledges financial support from the Research Foundation- Flanders via a postdoctoral fellowship (FWO Grant No. 1238622N). Approved Most recent IF: 6.756  
  Call Number (down) EMAT @ emat @c:irua:184249 Serial 6832  
Permanent link to this record
 

 
Author Mustonen, K.; Hofer, C.; Kotrusz, P.; Markevich, A.; Hulman, M.; Mangler, C.; Susi, T.; Pennycook, T.J.; Hricovini, K.; Richter, C.M.; Meyer, J.C.; Kotakoski, J.; Skákalová, V. url  doi
openurl 
  Title Towards Exotic Layered Materials: 2D Cuprous Iodide Type A1 Journal article
  Year 2021 Publication Advanced materials Abbreviated Journal Adv Mater  
  Volume Issue Pages 2106922  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is increased. So far, only a few dozen 2D crystals have been extracted from materials that exhibit a layered phase in ambient conditions, omitting entirely the large number of layered materials that may exist in other temperatures and pressures. Here, we demonstrate how these structures can be stabilized in 2D van der Waals stacks under room temperature via growing them directly in graphene encapsulation by using graphene oxide as the template material. Specifically, we produce an ambient stable 2D structure of copper and iodine, a material that normally only occurs in layered form at elevated temperatures between 645 and 675 K. Our results establish a simple route to the production of more exotic phases of materials that would otherwise be difficult or impossible to stabilize for experiments in ambient.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000744012500001 Publication Date 2021-12-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0935-9648 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 19.791 Times cited Open Access OpenAccess  
  Notes We acknowledge funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme Grant agreements No.~756277-ATMEN (A.M. and T.S.) and No.802123-HDEM (C.H. and T.J.P.). Computational resources from the Vienna Scientific Cluster (VSC) are gratefully acknowledged. V.S. was supported by the Austrian Science Fund (FWF) (project no. I2344-N36), the Slovak Research and Development Agency (APVV-16-0319), the project CEMEA of the Slovak Academy of Sciences, ITMS project code 313021T081 of the Research & Innovation Operational Programme and from the V4-Japan Joint Research Program (BGapEng). J.K. acknowledges the FWF funding within project P31605-N36 and M.H. the funding from Slovak Research and Development Agency via the APVV-15-0693 and APVV-19-0365 project grants. Danubia NanoTech s.r.o. has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 101008099 (CompSafeNano project) and also thanks Mr. Kamil Bernath for his support. Approved Most recent IF: 19.791  
  Call Number (down) EMAT @ emat @c:irua:183956 Serial 6834  
Permanent link to this record
 

 
Author Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D. pdf  url
doi  openurl
  Title Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66 Type A1 Journal article
  Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume Issue Pages jacs.1c05357  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The differentiation between missing linker defects

and missing cluster defects in MOFs is difficult, thereby limiting the

ability to correlate materials properties to a specific type of defects.

Herein, we present a novel and easy synthesis strategy for the

creation of solely “missing cluster defects” by preparing mixed-metal

(Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn

nodes. The resulting material has the reo UiO-66 structure, typical

for well-defined missing cluster defects. The missing clusters are

thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM

at a low dose (1.5 pA), and XANES/EXAFS analysis. We

show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster

UiO-66 in CO2 sorption and heterogeneous catalysis.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000730569500001 Publication Date 2021-12-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited 29 Open Access OpenAccess  
  Notes Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB Approved Most recent IF: 13.858  
  Call Number (down) EMAT @ emat @c:irua:183951 Serial 6833  
Permanent link to this record
 

 
Author Walters, A.A.; Santacana-Font, G.; Li, J.; Routabi, N.; Qin, Y.; Claes, N.; Bals, S.; Tzu-Wen Wang, J.; Al-Jamal, K.T. pdf  url
doi  openurl
  Title Nanoparticle-MediatedIn SituMolecular Reprogramming of Immune Checkpoint Interactions for Cancer Immunotherapy Type A1 Journal article
  Year 2021 Publication Acs Nano Abbreviated Journal Acs Nano  
  Volume 15 Issue 11 Pages 17549-17564  
  Keywords A1 Journal article; Pharmacology. Therapy; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Immune checkpoint blockade involves targeting immune

regulatory molecules with antibodies. Preclinically, complex multiantibody

regimes of both inhibitory and stimulatory targets are a promising

candidate for the next generation of immunotherapy. However, in this

setting, the antibody platform may be limited due to excessive toxicity

caused by off target effects as a result of systemic administration. RNA

can be used as an alternate to antibodies as it can both downregulate

immunosuppressive checkpoints (siRNA) or induce expression of

immunostimulatory checkpoints (mRNA). In this study, we demonstrate

that the combination of both siRNA and mRNA in a single

formulation can simultaneously knockdown and induce expression of

immune checkpoint targets, thereby reprogramming the tumor

microenvironment from immunosuppressive to immunostimulatory

phenotype. To achieve this, RNA constructs were synthesized and

formulated into stable nucleic acid lipid nanoparticles (SNALPs); the SNALPs produced were 140−150 nm in size with >80%

loading efficiency. SNALPs could transfect macrophages and B16F10 cells in vitro resulting in 75% knockdown of inhibitory

checkpoint (PDL1) expression and simultaneously express high levels of stimulatory checkpoint (OX40L) with minimal

toxicity. Intratumoral treatment with the proposed formulation resulted in statistically reduced tumor growth, a greater

density of CD4+ and CD8+ infiltrates in the tumor, and immune activation within tumor-draining lymph nodes. These data

suggest that a single RNA-based formulation can successfully reprogram multiple immune checkpoint interactions on a

cellular level. Such a candidate may be able to replace future immune checkpoint therapeutic regimes composed of both

stimulatory- and inhibitory-receptor-targeting antibodies.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000747115200039 Publication Date 2021-11-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 11 Open Access OpenAccess  
  Notes A.A.W. is the grateful recipient of a Maplethorpe Fellowship. K.A.J. acknowledges funding from the British Council (Newton Fund, 337313), Wellcome Trust (WT103913), and the Cancer Research UK King’s Health Partners Centre at King’s College London. Financial support is acknowledged from the European Commission under the Horizon 2020 Programme, by means of Grant Agreement No. 731019 (EUSMI). Images were drawn on BioRender.com. Approved Most recent IF: 13.942  
  Call Number (down) EMAT @ emat @c:irua:183950 Serial 6829  
Permanent link to this record
 

 
Author Herzog, M.J.; Gauquelin, N.; Esken, D.; Verbeeck, J.; Janek, J. url  doi
openurl 
  Title Increased Performance Improvement of Lithium-Ion Batteries by Dry Powder Coating of High-Nickel NMC with Nanostructured Fumed Ternary Lithium Metal Oxides Type A1 Journal article
  Year 2021 Publication ACS applied energy materials Abbreviated Journal ACS Appl. Energy Mater.  
  Volume 4 Issue 9 Pages 8832-8848  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Dry powder coating is an effective approach to protect the surfaces of layered cathode active materials (CAMs) in lithium-ion batteries. Previous investigations indicate an incorporation of lithium ions in fumed Al2O3, ZrO2, and TiO2 coatings on LiNi0.7Mn0.15Co0.15O2 during cycling, improving the cycling performance. Here, this coating approach is transferred for the first time to fumed ternary LiAlO2, Li4Zr3O8, and Li4Ti5O12 and directly compared with their lithium-free equivalents. All materials could be processed equally and their nanostructured small aggregates accumulate on the CAM surfaces to quite homogeneous coating layers with a certain porosity. The LiNixMnyCozO2 (NMC) coated with lithium-containing materials shows an enhanced improvement in overall capacity, capacity retention, rate performance, and polarization behavior during cycling, compared to their lithium-free analogues. The highest rate performance was achieved with the fumed ZrO2 coating, while the best long-term cycling stability with the highest absolute capacity was obtained for the fumed LiAlO2-coated NMC. The optimal coating agent for NMC to achieve a balanced system is fumed Li4Ti5O12, providing a good compromise between high rate capability and good capacity retention. The coating agents prevent CAM particle cracking and degradation in the order LiAlO2 ≈ Al2O3 > Li4Ti5O12 > Li4Zr3O8 > ZrO2 > TiO2. A schematic model for the protection and electrochemical performance enhancement of high-nickel NMC with fumed metal oxide coatings is sketched. It becomes apparent that physical and chemical characteristics of the coating significantly influence the performance of NMC. A high degree of coating-layer porosity is favorable for the rate capability, while a high coverage of the surface, especially in vulnerable grain boundaries, enhances the long-term cycling stability and improves the cracking behavior of NMCs. While zirconium-containing coatings possess the best chemical properties for high rate performances, aluminum-containing coatings feature a superior chemical nature to protect high-nickel NMCs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000703338600018 Publication Date 2021-09-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2574-0962 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 15 Open Access OpenAccess  
  Notes For his support in scanning electron microscopy analysis, the authors thank Erik Peldszus. N. G. and J. V. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp and from the Flemish Research Fund (FWO) project G0F1320N. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government Approved Most recent IF: NA  
  Call Number (down) EMAT @ emat @c:irua:183949 Serial 6823  
Permanent link to this record
 

 
Author Jannis, D.; Müller-Caspary, K.; Béché, A.; Verbeeck, J. pdf  url
doi  openurl
  Title Coincidence Detection of EELS and EDX Spectral Events in the Electron Microscope Type A1 Journal article
  Year 2021 Publication Applied Sciences-Basel Abbreviated Journal Appl Sci-Basel  
  Volume 11 Issue 19 Pages 9058  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Recent advances in the development of electron and X-ray detectors have opened up the possibility to detect single events from which its time of arrival can be determined with nanosecond resolution. This allows observing time correlations between electrons and X-rays in the transmission electron microscope. In this work, a novel setup is described which measures individual events using a silicon drift detector and digital pulse processor for the X-rays and a Timepix3 detector for the electrons. This setup enables recording time correlation between both event streams while at the same time preserving the complete conventional electron energy loss (EELS) and energy dispersive X-ray (EDX) signal. We show that the added coincidence information improves the sensitivity for detecting trace elements in a matrix as compared to conventional EELS and EDX. Furthermore, the method allows the determination of the collection efficiencies without the use of a reference sample and can subtract the background signal for EELS and EDX without any prior knowledge of the background shape and without pre-edge fitting region. We discuss limitations in time resolution arising due to specificities of the silicon drift detector and discuss ways to further improve this aspect.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000710160300001 Publication Date 2021-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2076-3417 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.679 Times cited 9 Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G042920 ; Horizon 2020 Framework Programme, 101017720 ; Helmholtz-Fonds, VH-NG-1317 ; Approved Most recent IF: 1.679  
  Call Number (down) EMAT @ emat @c:irua:183336 Serial 6821  
Permanent link to this record
 

 
Author Arslan Irmak, E.; Liu, P.; Bals, S.; Van Aert, S. pdf  url
doi  openurl
  Title 3D Atomic Structure of Supported Metallic Nanoparticles Estimated from 2D ADF STEM Images: A Combination of Atom – Counting and a Local Minima Search Algorithm Type A1 Journal article
  Year 2021 Publication Small methods Abbreviated Journal Small Methods  
  Volume Issue Pages 2101150  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Determining the three-dimensional (3D) atomic structure of nanoparticles (NPs) is critical to understand their structure-dependent properties. It is hereby important to perform such analyses under conditions relevant for the envisioned application. Here, we investigate the 3D structure of supported Au NPs at high temperature, which is of importance to understand their behavior during catalytic reactions. To overcome limitations related to conventional high-resolution electron tomography at high temperature, 3D characterization of NPs with atomic resolution has been performed by applying atom-counting using atomic resolution annular darkfield scanning transmission electron microscopy (ADF STEM) images followed by structural relaxation. However, at high temperatures, thermal displacements, which affect the ADF STEM intensities, should be taken into account. Moreover, it is very likely that the structure of a NP investigated at elevated temperature deviates from a ground state configuration, which is difficult to determine using purely computational energy minimization approaches. In this paper, we therefore propose an optimized approach using an iterative local minima search algorithm followed by molecular dynamics (MD) structural relaxation of candidate structures associated with each local minimum. In this manner, it becomes possible to investigate the 3D atomic structure of supported NPs, which may deviate from their ground state configuration.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000716511600001 Publication Date 2021-11-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2366-9608 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 12 Open Access OpenAccess  
  Notes This work was supported by the European Research Council (Grant 815128 REALNANO to SB, Grant 770887 PICOMETRICS to SVA, Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0267.18N, G.0502.18N, G.0346.21N).; sygmaSB; esteem3jra; esteem3reported Approved Most recent IF: NA  
  Call Number (down) EMAT @ emat @c:irua:183289 Serial 6820  
Permanent link to this record
 

 
Author Hudry, D.; De Backer, A.; Popescu, R.; Busko, D.; Howard, I.A.; Bals, S.; Zhang, Y.; Pedrazo‐Tardajos, A.; Van Aert, S.; Gerthsen, D.; Altantzis, T.; Richards, B.S. pdf  url
doi  openurl
  Title Interface Pattern Engineering in Core‐Shell Upconverting Nanocrystals: Shedding Light on Critical Parameters and Consequences for the Photoluminescence Properties Type A1 Journal article
  Year 2021 Publication Small Abbreviated Journal Small  
  Volume Issue Pages 2104441  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)  
  Abstract Advances in controlling energy migration pathways in core-shell lanthanide (Ln)-based hetero-nanocrystals (HNCs) have relied heavily on assumptions about how optically active centers are distributed within individual HNCs. In this article, it is demonstrated that different types of interface patterns can be formed depending on shell growth conditions. Such interface patterns are not only identified but also characterized with spatial resolution ranging from the nanometer- to the atomic-scale. In the most favorable cases, atomic-scale resolved maps of individual particles are obtained. It is also demonstrated that, for the same type of core-shell architecture, the interface pattern can be engineered with thicknesses of just 1 nm up to several tens of nanometers. Total alloying between the core and shell domains is also possible when using ultra-small particles as seeds. Finally, with different types of interface patterns (same architecture and chemical composition of the core and shell domains) it is possible to modify the output color (yellow, red, and green-yellow) or change (improvement or degradation) the absolute upconversion quantum yield. The results presented in this article introduce an important paradigm shift and pave the way toward the emergence of a new generation of core-shell Ln-based HNCs with better control over their atomic-scale organization.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000710758000001 Publication Date 2021-10-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1613-6810 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.643 Times cited 17 Open Access OpenAccess  
  Notes The authors would like to acknowledge the financial support provided by the Helmholtz Recruitment Initiative Fellowship (B.S.R.) and the Helmholtz Association's Research Field Energy (Materials and Technologies for the Energy Transition program, Topic 1 Photovoltaics and Wind Energy). The authors would like to thank the Karlsruhe Nano Micro Facility (KNMF) for STEM access. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 Research and Innovation Programme (Grant agreement no. 770887 PICOMETRICS to S.V.A. and Grant agreement no. 815128 REALNANO to S.B.). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through Projects no. G.0502.18N, G.0267.18N, and a postdoctoral grant to A.D.B. T.A. acknowledges funding from the University of Antwerp Research fund (BOF). This project had received funding (EUSMI proposal #E181100205) from the European Union's Horizon 2020 Research and Innovation Programme under Grant agreement no 731019 (EUSMI). D.H. would like to thank “CGFigures” for helpful tutorials on 3D graphics with Blender.; sygmaSB Approved Most recent IF: 8.643  
  Call Number (down) EMAT @ emat @c:irua:183285 Serial 6817  
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