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Author Karaaslan, Y.; Yapicioglu, H.; Sevik, C. doi  openurl
  Title Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials Type A1 Journal article
  Year 2020 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl  
  Volume 13 Issue 3 Pages 034027  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately 10 and 50% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000518820200003 Publication Date 2020-03-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.6 Times cited Open Access  
  Notes Approved Most recent IF: 4.6; 2020 IF: 4.808  
  Call Number UA @ admin @ c:irua:193766 Serial 7508  
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Author Do, N.H.; Pham, H.H.; Le, T.M.; Lauwaert, J.; Diels, L.; Verberckmoes, A.; Do, N.H.N.; Tran, V.T.; Le, P.K. url  doi
openurl 
  Title The novel method to reduce the silica content in lignin recovered from black liquor originating from rice straw Type A1 Journal article
  Year 2020 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk  
  Volume 10 Issue 1 Pages 21263  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Difficulties in the production of lignin from rice straw because of high silica content in the recovered lignin reduce its recovery yield and applications as bio-fuel and aromatic chemicals. Therefore, the objective of this study is to develop a novel method to reduce the silica content in lignin from rice straw more effectively and selectively. The method is established by monitoring the precipitation behavior as well as the chemical structure of precipitate by single-stage acidification at different pH values of black liquor collected from the alkaline treatment of rice straw. The result illustrates the significant influence of pH on the physical and chemical properties of the precipitate and the supernatant. The simple two-step acidification of the black liquor at pilot-scale by sulfuric acid 20w/v% is applied to recover lignin at pH 9 and pH 3 and gives a percentage of silica removal as high as 94.38%. Following the developed process, the high-quality lignin could be produced from abundant rice straw at the industrial-scale.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000608856300027 Publication Date 2020-12-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.6 Times cited Open Access  
  Notes Approved Most recent IF: 4.6; 2020 IF: 4.259  
  Call Number UA @ admin @ c:irua:176054 Serial 8655  
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Author Lin, A.; Biscop, E.; Breen, C.; Butler, S.J.; Smits, E.; Bogaerts, A.; Jakovljevic, V. pdf  url
doi  openurl
  Title Critical Evaluation of the Interaction of Reactive Oxygen and Nitrogen Species with Blood to Inform the Clinical Translation of Nonthermal Plasma Therapy Type A1 Journal article
  Year 2020 Publication Oxidative Medicine And Cellular Longevity Abbreviated Journal Oxid Med Cell Longev  
  Volume 2020 Issue Pages 1-10  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)  
  Abstract Non-thermal plasma (NTP), an ionized gas generated at ambient pressure and temperature, has been an emerging technology for medical applications. Through controlled delivery of reactive oxygen and nitrogen species (ROS/RNS), NTP can elicit hormetic cellular responses, thus stimulating broad therapeutic effects. To enable clinical translation of the promising preclinical research into NTP therapy, a deeper understanding of NTP interactions with clinical substrates is profoundly needed. Since NTP-generated ROS/RNS will inevitably interact with blood in several clinical contexts, understanding their stability in this system is crucial. In this study, two medically relevant NTP delivery modalities were used to assess the stability of NTP-generated ROS/RNS in three aqueous solutions with increasing organic complexities: phosphate-buffered saline (PBS), blood plasma (BP), and processed whole blood. NTP-generated RNS collectively (NO2−, ONOO−), H2O2, and ONOO− exclusively were analyzed over time. We demonstrated that NTP-generated RNS and H2O2 were stable in PBS but scavenged by different components of the blood. While RNS remained stable in BP after initial scavenging effects, it was completely reduced in processed whole blood. On the other hand, H2O2 was completely scavenged in both liquids over time. Our previously developed luminescent probe europium(III) was used for precision measurement of ONOO− concentration. NTP-generated ONOO− was detected in all three liquids for up to at least 30 seconds, thus highlighting its therapeutic potential. Based on our results, we discussed the necessary considerations to choose the most optimal NTP modality for delivery of ROS/RNS to and via blood in the clinical context.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000600343500001 Publication Date 2020-12-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1942-0900 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.593 Times cited Open Access  
  Notes This work was supported in part by the Research Foundation Flanders grant 12S9218N (A.L.) ,12S9221N (A.L) and G044420N (A.B. and A.L). This work was also supported by the Methusalem grant (A.B.). Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @c:irua:174000 Serial 6658  
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Author Bigiani, L.; Gasparotto, A.; Maccato, C.; Sada, C.; Verbeeck, J.; Andreu, T.; Morante, J.R.; Barreca, D. pdf  doi
openurl 
  Title Dual improvement of beta-MnO₂ oxygen evolution electrocatalysts via combined substrate control and surface engineering Type A1 Journal article
  Year 2020 Publication Chemcatchem Abbreviated Journal Chemcatchem  
  Volume Issue Pages 1-10  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The development of catalysts with high intrinsic activity towards the oxygen evolution reaction (OER) plays a critical role in sustainable energy conversion and storage. Herein, we report on the development of efficient (photo)electrocatalysts based on functionalized MnO(2)systems. Specifically,beta-MnO(2)nanostructures grown by plasma enhanced-chemical vapor deposition on fluorine-doped tin oxide (FTO) or Ni foams were decorated with Co(3)O(4)or Fe(2)O(3)nanoparticles by radio frequency sputtering. Upon functionalization, FTO-supported materials yielded a performance increase with respect to bare MnO2, with current densities at 1.65 Vvs. the reversible hydrogen electrode (RHE) up to 3.0 and 3.5 mA/cm(2)in the dark and under simulated sunlight, respectively. On the other hand, the use of highly porous and conductive Ni foam substrates enabled to maximize cooperative interfacial effects between catalyst components. The best performing Fe2O3/MnO(2)system provided a current density of 17.9 mA/cm(2)at 1.65 Vvs. RHE, an overpotential as low as 390 mV, and a Tafel slope of 69 mV/decade under dark conditions, comparing favorably with IrO(2)and RuO(2)benchmarks. Overall, the control of beta-MnO2/substrate interactions and the simultaneous surface property engineering pave the way to an efficient energy generation from abundant natural resources.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000571229000001 Publication Date 2020-09-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1867-3880; 1867-3899 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.5 Times cited 5 Open Access Not_Open_Access  
  Notes ; This work has been financially supported by Padova University DOR 2017-2019, P-DiSC #03BIRD2016-UNIPD and #03BIRD2018-UNIPD projects. A.G. acknowledges AMGA Foundation and INSTM Consortium. J.V. gratefully acknowledges funding from the GOA project “Solarpaint” of the University of Antwerp and the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717-ESTEEM3. ; esteem3TA; esteem3reported Approved Most recent IF: 4.5; 2020 IF: 4.803  
  Call Number UA @ admin @ c:irua:171949 Serial 6493  
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Author Liu, J.-W.; Wu, S.-M.; Wang, L.-Y.; Tian, G.; Qin, Y.; Wu, J.-X.; Zhao, X.-F.; Zhang, Y.-X.; Chang, G.-G.; Wu, L.; Zhang, Y.-X.; Li, Z.-F.; Guo, C.-Y.; Janiak, C.; Lenaerts, S.; Yang, X.-Y. pdf  doi
openurl 
  Title Pd/Lewis acid synergy in macroporous Pd@Na-ZSM-5 for enhancing selective conversion of biomass Type A1 Journal article
  Year 2020 Publication Chemcatchem Abbreviated Journal Chemcatchem  
  Volume Issue Pages 1-6  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Pd nanometal particles encapsulated in macroporous Na-ZSM-5 with only Lewis acid sites have been successfully synthesized by a steam-thermal approach. The synergistic effect of Pd and Lewis acid sites have been investigated for significant enhancement of the catalytic selectivity towards furfural alcohol in furfural hydroconversion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000554645800001 Publication Date 2020-07-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1867-3880; 1867-3899 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.5 Times cited 1 Open Access  
  Notes ; We acknowledge a joint DFG-NSFC project (DFG JA466/39-1, NSFC grant 51861135313). This work was also supported by National Key R&D Program of China (2017YFC1103800), NSFC (U1662134, 21711530705), Jilin Province Science and Technology Development Plan (20180101208JC), HPNSF (2016CFA033), FRFCU (19lgzd16) and ISTCP (2015DFE52870). ; Approved Most recent IF: 4.5; 2020 IF: 4.803  
  Call Number UA @ admin @ c:irua:171178 Serial 6579  
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Author Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C. pdf  url
doi  openurl
  Title Free energy barriers from biased molecular dynamics simulations Type A1 Journal article
  Year 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 153 Issue 11 Pages 114118  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000574665600004 Publication Date 2020-09-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.4 Times cited Open Access  
  Notes Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). 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. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available. Approved Most recent IF: 4.4; 2020 IF: 2.965  
  Call Number PLASMANT @ plasmant @c:irua:172456 Serial 6420  
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Author Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. pdf  doi
openurl 
  Title Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) Type A1 Journal article
  Year 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 152 Issue 16 Pages 164116-164118  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000531819100001 Publication Date 2020-04-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.4 Times cited 14 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 4.4; 2020 IF: 2.965  
  Call Number UA @ admin @ c:irua:169543 Serial 6615  
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Author Canossa, S.; Gonzalez-Nelson, A.; Shupletsov, L.; Carmen Martin, M.; Van der Veen, M.A. url  doi
openurl 
  Title Overcoming Crystallinity Limitations of Aluminium Metal-Organic Frameworks by Oxalic Acid Modulated Synthesis Type A1 Journal article
  Year 2020 Publication Chemistry-A European Journal Abbreviated Journal Chem-Eur J  
  Volume 26 Issue 16 Pages 3564-3570  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A modulated synthesis approach based on the chelating properties of oxalic acid (H2C2O4) is presented as a robust and versatile method to achieve highly crystalline Al‐based metal‐organic frameworks. A comparative study on this method and the already established modulation by hydrofluoric acid was conducted using MIL‐53 as test system. The superior performance of oxalic acid modulation in terms of crystallinity and absence of undesired impurities is explained by assessing the coordination modes of the two modulators and the structural features of the product. The validity of our approach was confirmed for a diverse set of Al‐MOFs, namely X‐MIL‐53 (X=OH, CH3O, Br, NO2), CAU‐10, MIL‐69, and Al(OH)ndc (ndc=1,4‐naphtalenedicarboxylate), highlighting the potential benefits of extending the use of this modulator to other coordination materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000517650300001 Publication Date 2020-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0947-6539 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.3 Times cited Open Access OpenAccess  
  Notes The Elettra Synchrotron facility (CNR Trieste, Basovizza, Italy) is acknowledged for granting beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483) and the beamline staff is gratefully thanked for the precious assistance. This work was funded by the European Research Council (grant number 759 212) within the Horizon 2020 Framework Programme (H2020-EU.1.1). The work by A.G.-N. forms part of the research programme of DPI, NEWPOL project 731.015.506. Approved Most recent IF: 4.3; 2020 IF: 5.317  
  Call Number EMAT @ emat @c:irua:167706 Serial 6388  
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Author Bogaerts, A. pdf  url
doi  openurl
  Title Modeling plasmas in analytical chemistry—an example of cross-fertilization Type A1 Journal article
  Year 2020 Publication Analytical And Bioanalytical Chemistry Abbreviated Journal Anal Bioanal Chem  
  Volume 412 Issue 24 Pages 6059-6083  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This paper gives an overview of the modeling work developed in our group in the last 25 years for various plasmas used in analytical spectrochemistry, i.e., glow discharges (GDs), inductively coupled plasmas (ICPs), and laser ablation (LA) for sample introduction in the ICP and for laser-induced breakdown spectroscopy (LIBS). The modeling approaches are briefly presented, which are different for each case, and some characteristic results are illustrated. These plasmas are used not only in analytical chemistry but also in other applications, and the insights obtained in these other fields were quite helpful for us to develop models for the analytical plasmas. Likewise, there is now a huge interest in plasma–liquid interaction, atmospheric pressure glow discharges (APGDs), and dielectric barrier discharges (DBDs) for environmental, medical, and materials applications of plasmas. The insights obtained in these fields are also very relevant for ambient desorption/ionization sources and for liquid sampling, which are nowadays very popular in analytical chemistry, and they could be very helpful in developing models for these sources as well.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000522701700005 Publication Date 2020-03-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.3 Times cited Open Access  
  Notes M. Aghaei, Z. Chen, D. Autrique, T. Martens, and P. Heirman are gratefully acknowledged for their valuable efforts in the model developments illustrated in this paper. Approved Most recent IF: 4.3; 2020 IF: 3.431  
  Call Number PLASMANT @ plasmant @c:irua:168600 Serial 6412  
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Author Moro, G.; Barich, H.; Driesen, K.; Montiel, N.F.; Neven, L.; Mendonca, C.D.; Thiruvottriyur Shanmugam, S.; Daems, E.; De Wael, K. pdf  doi
openurl 
  Title Unlocking the full power of electrochemical fingerprinting for on-site sensing applications Type A1 Journal article
  Year 2020 Publication Analytical And Bioanalytical Chemistry Abbreviated Journal Anal Bioanal Chem  
  Volume Issue Pages 1-14  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Electrochemical sensing for the semi-quantitative detection of biomarkers, drugs, environmental contaminants, food additives, etc. shows promising results in point-of-care diagnostics and on-site monitoring. More specifically, electrochemical fingerprint (EF)-based sensing strategies are considered an inviting approach for the on-site detection of low molecular weight molecules. The fast growth of electrochemical sensors requires defining the concept of direct electrochemical fingerprinting in sensing. The EF can be defined as the unique electrochemical signal or pattern, mostly recorded by voltammetric techniques, specific for a certain molecule that can be used for its quantitative or semi-quantitative identification in a given analytical context with specified circumstances. The performance of EF-based sensors can be enhanced by considering multiple features of the signal (i.e., oxidation or reduction patterns), in combination with statistical data analysis or sample pretreatments or by including electrode surface modifiers to enrich the EF. In this manuscript, some examples of EF-based sensors, strategies to improve their performances, and open challenges are discussed to unlock the full power of electrochemical fingerprinting for on-site sensing applications.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000523396300002 Publication Date 2020-04-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1618-2642 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.3 Times cited 3 Open Access  
  Notes ; The presented review is the result of a concerted effort and fruitful discussions among enthusiastic, young, and (for the occasion) female researchers of the AXES research group, each of them with specific expertise and background, under the guidance of the corresponding author. The authors acknowledge FWO-Flanders, BOF-UA, IOF-UA, FAPESP and EU for funding. ; Approved Most recent IF: 4.3; 2020 IF: 3.431  
  Call Number UA @ admin @ c:irua:168563 Serial 6647  
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Author de Jong, M.; Florea, A.; Daems, D.; Van Loon, J.; Samyn, N.; De Wael, K. url  doi
openurl 
  Title Electrochemical Analysis of Speedball-like Polydrug Samples Type A1 Journal article
  Year 2020 Publication Analyst Abbreviated Journal Analyst  
  Volume Issue Pages  
  Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development  
  Abstract Increasing global production, trafficking and consumption of drugs of abuse cause an emerging threat to people’s health and safety. Electrochemical approaches have proven to be useful for on-site analysis of drugs of abuse. However, few attention has been focused on the analysis of polydrug samples, despite these samples causing severe health concerns, certainly when stimulants and depressants are combined, as is the case for Speedball, a mixture of cocaine and heroin. In this work, we provide solutions for the selective detection of cocaine (stimulant) in polydrug samples adulterated with heroin and codeine (depressants). The presence of either one of these compounds in cocaine street samples leads to an overlap with the cocaine signal in square-wave voltammetry measurements at unmodified carbon screen-printed electrodes, leading to inconclusive screening results in the field. The provided solutions to this problem consist of two parallel approaches: (i) cathodic pretreatment of the carbon screen-printed electrode surface prior to measurement in both alkaline and neutral conditions; (ii) electropolymerization of orthophenylenediamine on graphene modified carbon screen-printed electrodes prior to measurement in neutral conditions. Both strategies allow simultaneous detection of cocaine and heroin in speedball samples as well as simultaneous detection of cocaine and codeine. Implementing these strategies in portable devices holds great potential for significantly improved accuracy of on-site cocaine screening in polydrug samples.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000568961600011 Publication Date 2020-07-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2654 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.2 Times cited Open Access  
  Notes This work was supported by IOF-SBO and IOF-POC from University of Antwerp, Antwerp, Belgium; and VLAIO IM [HBC.2019.2181], Brussels, Belgium. Approved Most recent IF: 4.2; 2020 IF: 3.885  
  Call Number AXES @ axes @c:irua:170444 Serial 6395  
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Author Thiruvottriyur Shanmugam, S.; Trashin, S.; De Wael, K. url  doi
openurl 
  Title Gold-sputtered microelectrodes with built-in gold reference and counter electrodes for electrochemical DNA detection Type A1 Journal article
  Year 2020 Publication Analyst Abbreviated Journal Analyst  
  Volume Issue Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract Gold-sputtered microelectrodes with built-in gold reference and counter electrodes represent a promising platform for the development of disposable DNA sensors. Pretreating gold electrode surfaces and immobilization of DNA thereon is commonly employed in biosensing applications. However, with no scientific or practical guidelines to prepare a DNA sensor using these miniature gold-sputtered microelectrodes, cleaning and immobilization steps need to be systematically optimized and updated. In this work, we present efficient cleaning and modification of miniaturized gold-sputtered microelectrodes with thiolated DNA probes for DNA detection. Additional discussions on subtleties and nuances involved at each stage of pretreating and modifying gold-sputtered microelectrodes are included to present a robust, well-founded protocol. It was evident that the insights on cleaning polycrystalline gold disk electrodes with a benchmark electrode surface for DNA sensors, cannot be transferred to clean these miniature gold-sputtered microelectrodes. Therefore, a comparison between five different cleaning protocols was made to find the optimal one for gold-sputtered microelectrodes. Additionally, two principally different immobilization techniques for gold-sputtered microelectrode modification with thiolated ssDNA were compared i.e., immobilization through passive chemisorption and potential perturbation were compared in terms of thiol-specific attachment and thiol-unspecific adsorption through nitrogenous bases. The hybridization performance of these prepared electrodes was characterized by their sensitive complementary DNA capturing ability, detected by a standard alkaline phosphatase assay. Immobilization through passive chemisorption proved to be efficient in capturing the complementary target DNA with a detection limit of 0.14 nM and sensitivity of 9.38 A M−1 cm2. In general, this work presents a comprehensive understanding of cleaning, modification and performance of gold-sputtered microelectrodes with built-in gold reference and counter electrodes for both fundamental investigations and practical DNA sensing applications.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000592315100017 Publication Date 2020-09-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-2654 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.2 Times cited Open Access  
  Notes Approved Most recent IF: 4.2; 2020 IF: 3.885  
  Call Number UA @ admin @ c:irua:172447 Serial 6527  
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Author Almohammadi, G.; O'Modhrain, C.; Kelly, S.; Sullivan, J.A. url  doi
openurl 
  Title Ti-doped SBA-15 catalysts used in phenol oxidation reactions Type A1 Journal article
  Year 2020 Publication ACS Omega Abbreviated Journal  
  Volume 5 Issue 1 Pages 791-798  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Two Ti-SBA-15 catalysts are synthesized using techniques that should either deposit Ti atoms specifically at the SBA-15 surface or allow Ti-containing species to exist at both the surface and within the bulk of SBA-15. The materials have been characterized by Fourier transform infrared (FTIR), Raman and UV visible spectroscopies, transmission electron microscopy, scanning electron microscopy/energy-dispersive X-ray spectrometry microscopies, and N-2 physisorption experiments. They have been applied in the total oxidation of phenol under catalytic wet air oxidation (CWAO) conditions and using photo- and plasma promotion. The materials retain the structure of SBA-15 following the doping in both cases and Ti incorporation is confirmed. The nature of the incorporated Ti remains unclear-with evidence for anatase TiO2 (from Raman and UV vis analysis) and evidence for atomically dispersed Ti from FTIR. In terms of reactivity, the presence of Ti in the in situ-prepared catalyst improves reactivity in the photopromoted reaction (increasing conversion from 28 to 60%), while both Ti catalysts improve reactivity in the CWAO reaction (by 7% over the in situ catalyst and by 25% over the grafted material). The presence of Ti has no beneficial effect on conversion in the plasma-promoted reaction. Here, however, Ti does affect the nature of the oxidized intermediates formed during the total phenol oxidation.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000507578300086 Publication Date 2019-12-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-1343 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4.1 Times cited Open Access  
  Notes ; The KSA Ministry of Higher Education is acknowledged for providing G.A.'s studentship, and IRC funded the plasma work under grant ref: GOIPD/2017/1000. ; Approved Most recent IF: 4.1; 2020 IF: NA  
  Call Number UA @ admin @ c:irua:166578 Serial 6629  
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Author Wang, J.; Gauquelin, N.; Huijben, M.; Verbeeck, J.; Rijnders, G.; Koster, G. pdf  url
doi  openurl
  Title Metal-insulator transition of SrVO 3 ultrathin films embedded in SrVO 3 / SrTiO 3 superlattices Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 117 Issue 13 Pages 133105  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The metal-insulator transition (MIT) in strongly correlated oxides is a topic of great interest for its potential applications, such as Mott field effect transistors and sensors. We report that the MIT in high quality epitaxial SrVO3 (SVO) thin films is present as the film thickness is reduced, lowering the dimensionality of the system, and electron-electron correlations start to become the dominant interactions. The critical thickness of 3 u.c is achieved by avoiding effects due to off-stoichiometry using optimal growth conditions and excluding any surface effects by a STO capping layer. Compared to the single SVO thin films, conductivity enhancement in SVO/STO superlattices is observed. This can be explained by the interlayer coupling effect between SVO sublayers in the superlattices. Magnetoresistance and Hall measurements indicate that the dominant driving force of MIT is the electron–electron interaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000577126100001 Publication Date 2020-09-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited 8 Open Access OpenAccess  
  Notes Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 13HTSM01 ; Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number EMAT @ emat @c:irua:172461 Serial 6415  
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Author Vanherck, J.; Bacaksiz, C.; Sorée, B.; Milošević, M.V.; Magnus, W. pdf  doi
openurl 
  Title 2D ferromagnetism at finite temperatures under quantum scrutiny Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 117 Issue 5 Pages 052401  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which were verified experimentally. However, most of the theoretical predictions to date rely on ab initio methods, at zero temperature and fluctuation-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here, we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, which answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayers CrI3, CrBr3, and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000559330100001 Publication Date 2020-08-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited 8 Open Access  
  Notes ; This work was supported by the Research Foundation-Flanders (FWO) and the special research funds of the University of Antwerp (BOF-UA). ; Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number UA @ admin @ c:irua:171176 Serial 6445  
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Author Paulus, A.; Hendrickx, M.; Bercx, M.; Karakulina, O.M.; Kirsanova, M.A.; Lamoen, D.; Hadermann, J.; Abakumov, A.M.; Van Bael, M.K.; Hardy, A. url  doi
openurl 
  Title An in-depth study of Sn substitution in Li-rich/Mn-rich NMC as a cathode material for Li-ion batteries Type A1 Journal article
  Year 2020 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal  
  Volume 49 Issue 30 Pages 10486-10497  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Layered Li-rich/Mn-rich NMC (LMR-NMC) is characterized by high initial specific capacities of more than 250 mA h g(-1), lower cost due to a lower Co content and higher thermal stability than LiCoO2. However, its commercialisation is currently still hampered by significant voltage fade, which is caused by irreversible transition metal ion migration to emptied Li positionsviatetrahedral interstices upon electrochemical cycling. This structural change is strongly correlated with anionic redox chemistry of the oxygen sublattice and has a detrimental effect on electrochemical performance. In a fully charged state, up to 4.8 Vvs.Li/Li+, Mn4+ is prone to migrate to the Li layer. The replacement of Mn4+ for an isovalent cation such as Sn4+ which does not tend to adopt tetrahedral coordination and shows a higher metal-oxygen bond strength is considered to be a viable strategy to stabilize the layered structure upon extended electrochemical cycling, hereby decreasing voltage fade. The influence of Sn4+ on the voltage fade in partially charged LMR-NMC is not yet reported in the literature, and therefore, we have investigated the structure and the corresponding electrochemical properties of LMR-NMC with different Sn concentrations. We determined the substitution limit of Sn4+ in Li1.2Ni0.13Co0.13Mn0.54-xSnxO2 by powder X-ray diffraction and transmission electron microscopy to be x approximate to 0.045. The limited solubility of Sn is subsequently confirmed by density functional theory calculations. Voltage fade for x= 0 andx= 0.027 has been comparatively assessed within the 3.00 V-4.55 V (vs.Li/Li+) potential window, from which it is concluded that replacing Mn4+ by Sn4+ cannot be considered as a viable strategy to inhibit voltage fade within this window, at least with the given restricted doping level.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000555330900018 Publication Date 2020-07-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0300-9246; 1477-9226; 1472-7773 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited Open Access OpenAccess  
  Notes ; The authors acknowledge Research Foundation Flanders (FWO) project number G040116N for funding. The authors are grateful to Dr Ken Elen and Greet Cuyvers (imo-imomec, UHasselt and imec) for respectively preliminary PXRD measurements and performing ICP-AES on the monometal precursors. Dr Dmitry Rupasov (Skolkovo Institute of Science and Technology) is acknowledged for performing TGA measurements on the metal sulfate precursors. 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: 4; 2020 IF: 4.029  
  Call Number UA @ admin @ c:irua:171149 Serial 6450  
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Author Li, L.; Kong, X.; Chen, X.; Li, J.; Sanyal, B.; Peeters, F.M. pdf  doi
openurl 
  Title Monolayer 1T-LaN₂ : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 117 Issue 14 Pages 143101  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000578551800001 Publication Date 2020-10-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited 19 Open Access  
  Notes ; This work was supported by the Natural Science Foundation of Hebei Province (Grant No. A2020202031), the FLAG-ERA project TRANS2DTMD, the Swedish Research Council project grant (No. 2016-05366), and the Swedish Research Links program grant (No. 2017-05447). The resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government, and Swedish National Infrastructure for Computing (SNIC). A portion of this research (Xiangru Kong) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Xin Chen thanks the China scholarship council for financial support from the China Scholarship Council (CSC, No. 201606220031). ; Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number UA @ admin @ c:irua:172674 Serial 6564  
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Author Dong, H.M.; Tao, Z.H.; Li, L.L.; Huang, F.; Xu, W.; Peeters, F.M. pdf  doi
openurl 
  Title Substrate dependent terahertz response of monolayer WS₂ Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 116 Issue 20 Pages 1-4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate experimentally the terahertz (THz) optoelectronic properties of monolayer (ML) tungsten disulfide (WS2) placed on different substrates using THz time-domain spectroscopy (TDS). We find that the THz optical response of n-type ML WS2 depends sensitively on the choice of the substrate. This dependence is found to be a consequence of substrate induced charge transfer, extra scattering centers, and electronic localization. Through fitting the experimental results with the Drude-Smith formula, we can determine the key sample parameters (e.g., the electronic relaxation time, electron density, and electronic localization factor) of ML WS2 on different substrates. The temperature dependence of these parameters is examined. Our results show that the THz TDS technique is an efficient non-contact method that can be utilized to characterize and investigate the optoelectronic properties of nano-devices based on ML WS2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000536282300001 Publication Date 2020-05-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited 17 Open Access  
  Notes ; This work was supported by the Fundamental Research Funds for the Central Universities (Grant No. 2018GF09) and by the National Natural Science foundation of China (Nos. U1930116 and 11574319). ; Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number UA @ admin @ c:irua:170255 Serial 6620  
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Author Kong, X.; Li, L.; Liang, L.; Peeters, F.M.; Liu, X.-J. pdf  doi
openurl 
  Title The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂ (X=Cl, Br, I) monolayers Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 116 Issue 19 Pages 192404-192405  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000533500900001 Publication Date 2020-05-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited 18 Open Access  
  Notes ; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (Nos. 11574008, 11761161003, 11825401, and 11921005), the Strategic Priority Research Program of Chinese Academy of Science (Grant No. XDB28000000), the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-Department EWI-and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. This research also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. X.K. and L.L. also acknowledge the work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. ; Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number UA @ admin @ c:irua:169496 Serial 6623  
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Author Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J. doi  openurl
  Title Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ Type A1 Journal article
  Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett  
  Volume 117 Issue 26 Pages 262903  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000608049700003 Publication Date 2020-12-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 4 Times cited Open Access  
  Notes Approved Most recent IF: 4; 2020 IF: 3.411  
  Call Number UA @ admin @ c:irua:176053 Serial 6766  
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Author Idrissi, H.; Samaee, V.; Lumbeeck, G.; Werf, T.; Pardoen, T.; Schryvers, D.; Cordier, P. pdf  url
doi  openurl
  Title In Situ Quantitative Tensile Testing of Antigorite in a Transmission Electron Microscope Type A1 Journal article
  Year 2020 Publication Journal Of Geophysical Research-Solid Earth Abbreviated Journal J Geophys Res-Sol Ea  
  Volume 125 Issue 3 Pages  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The determination of the mechanical properties of serpentinites is essential toward the understanding of the mechanics of faulting and subduction. Here we present the first in situ tensile tests on antigorite in a transmission electron microscope. A push‐to‐pull deformation device is used to perform quantitative tensile tests, during which force and displacement are measured, while the evolving microstructure is imaged with the microscope. The experiments have been performed at room temperature on 2 × 1 × 0.2 μm3 beams prepared by focused ion beam. The specimens are not single crystals despite their small sizes. Orientation mapping indicated that several grains were well oriented for plastic slip. However, no dislocation activity has been observed even though the engineering tensile stress went up to 700 MPa. We show also that antigorite does not exhibit a purely elastic‐brittle behavior since, despite the presence of defects, the specimens accumulate permanent deformation and did not fail within the elastic regime. Instead, we observe that strain localizes at grain boundaries. All observations concur to show that under these experimental conditions, grain boundary sliding is the dominant deformation mechanism. This study sheds a new light on the mechanical properties of antigorite and calls for further studies on the structure and properties of grain boundaries in antigorite and more generally in phyllosilicates.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000530895800023 Publication Date 2020-02-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2169-9313 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited Open Access OpenAccess  
  Notes We thank S. Guillot for having kindly provided us with the two antigorite samples investigated in this study. We acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program under Grant Agreement 787198—TimeMan. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR‐FNRS). We acknowledge fruitful discussions with A. Baronnet. We thank J. Gasc and an anonymous reviewer for their critical comments. Data (movies of the three in situ deformation experiments) can be downloaded (from https://doi.org/10.5281/zenodo.3583135). Approved Most recent IF: 3.9; 2020 IF: 3.35  
  Call Number EMAT @ emat @c:irua:167594 Serial 6355  
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Author Uytdenhouwen, Y.; Meynen, V.; Cool, P.; Bogaerts, A. pdf  url
doi  openurl
  Title The Potential Use of Core-Shell Structured Spheres in a Packed-Bed DBD Plasma Reactor for CO2 Conversion Type A1 Journal article
  Year 2020 Publication Catalysts Abbreviated Journal Catalysts  
  Volume 10 Issue 5 Pages 530  
  Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This work proposes to use core-shell structured spheres to evaluate whether it allows to individually optimize bulk and surface effects of a packing material, in order to optimize conversion and energy efficiency. Different core-shell materials have been prepared by spray coating, using dense spheres (as core) and powders (as shell) of SiO2, Al2O3, and BaTiO3. The materials are investigated for their performance in CO2 dissociation and compared against a benchmark consisting of a packed-bed reactor with the pure dense spheres, as well as an empty reactor. The results in terms of CO2 conversion and energy efficiency show various interactions between the core and shell material, depending on their combination. Al2O3 was found as the best core material under the applied conditions here, followed by BaTiO3 and SiO2, in agreement with their behaviour for the pure spheres. Applying a thin shell layer on the cores showed equal performance between the different shell materials. Increasing the layer thickness shifts this behaviour, and strong combination effects were observed depending on the specific material. Therefore, this method of core-shell spheres has the potential to allow tuning of the packing properties more closely to the application by designing an optimal combination of core and shell.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000546007000092 Publication Date 2020-05-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited Open Access  
  Notes Interreg, Project EnOp ; Fonds Wetenschappelijk Onderzoek, G.0254.14N ; Universiteit Antwerpen, Project SynCO2Chem ; We want to thank Jasper Lefevre (VITO) for assistance in the development of the coating suspension for the core-shell spheres. Approved Most recent IF: 3.9; 2020 IF: 3.082  
  Call Number PLASMANT @ plasmant @c:irua:169222 Serial 6364  
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Author Finizola e Silva, M.; Van Passel, S. url  doi
openurl 
  Title Climate-Smart Agriculture in the Northeast of Brazil: An Integrated Assessment of the Aquaponics Technology Type A1 Journal Article
  Year 2020 Publication Sustainability Abbreviated Journal Sustainability-Basel  
  Volume 12 Issue 9 Pages 3734  
  Keywords A1 Journal Article; aquaponics; Aquaponova; Brazil; semi-arid region; food insecurity; cost–benefit analysis; socio-economic approach; climate-smart agriculture; Engineering Management (ENM) ;  
  Abstract The purpose of this study is to determine if aquaponic systems can reduce food insecurity in the semi-arid regions of Brazil and generate income for the beneficiaries. Aquaponics is a potentially sustainable way to produce food based on gardening, hydroponics and aquaculture. A case study, based on a project called Aquaponova, was developed. The aquaponic systems currently used in the project are non-commercial and designed for households with limited resources. The data based on six existing systems within this project were used to compare the costs and the benefits. The cost–benefit analysis covers four scenarios and three financing options. The results show that aquaponic systems have a large potential and can reduce food insecurity in semi-arid regions while generating income for the beneficiaries. Even if the system only produces 40% of the total estimated production, the system will still be feasible. However, the low opportunity cost of labour is an essential factor for obtaining these positive results. Moreover, the social benefits, such as a community spirit and the health benefits of the system, should not be underestimated.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000537476200232 Publication Date 2020-05-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2071-1050 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited Open Access  
  Notes We would like to express our gratitude to Francisco Fechine Borges who introduced Maíra Finizola e Silva the basics of aquaponics and gave her the opportunity to base her research on the data from the Aquaponova project. We would also like to thank the participants of the 2nd LA SDEWES conference in Buenos Aires (9–12 February 2020) for the useful comments and suggestions. Approved Most recent IF: 3.9; 2020 IF: 1.789  
  Call Number ENM @ enm @c:irua:170074 Serial 6382  
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Author Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M. pdf  url
doi  openurl
  Title Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface Type A1 Journal article
  Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv  
  Volume 10 Issue 52 Pages 31261-31270  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000566579400025 Publication Date 2020-08-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited 1 Open Access OpenAccess  
  Notes Vlaamse regering, Hercules Fund ; Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja, III 45006 ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Ministerio de Ciencia, Innovación y Universidades; Universiteit Antwerpen, GOA project Solarpaint ; F.R.S.-FNRS, PDR project PROMOSPAN ; Consejo Superior de Investigaciones Cientificas; University of Liège, ARC project AIMED ; Ministry of Education, Science and Sport, M.ERA-NET project SIOX ; Approved Most recent IF: 3.9; 2020 IF: 3.108  
  Call Number EMAT @ emat @c:irua:172059 Serial 6416  
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. pdf  url
doi  openurl
  Title How do nitrated lipids affect the properties of phospholipid membranes? Type A1 Journal article
  Year 2020 Publication Archives Of Biochemistry And Biophysics Abbreviated Journal Arch Biochem Biophys  
  Volume 695 Issue Pages 108548  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro­ ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro­ degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phos­pholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000594173400010 Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited Open Access  
  Notes CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computa­tional resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foun­dation (grant 1200219N) for financial support. Approved Most recent IF: 3.9; 2020 IF: 3.165  
  Call Number PLASMANT @ plasmant @c:irua:173861 Serial 6440  
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Author Reijniers, J.; Partoens, B.; Steckel, J.; Peremans, H. doi  openurl
  Title HRTF measurement by means of unsupervised head movements with respect to a single fixed speaker Type A1 Journal article
  Year 2020 Publication Ieee Access Abbreviated Journal Ieee Access  
  Volume 8 Issue Pages 92287-92300  
  Keywords A1 Journal article; Mass communications; Engineering Management (ENM); Condensed Matter Theory (CMT); Co-Design of Cyber-Physical Systems (Cosys-Lab)  
  Abstract In a standard state-of-the-art measurement the head-related transfer function (HRTF) is obtained in an anechoic room with an elaborate setup involving multiple calibrated loudspeakers. In search for a simplified method that would open up the possibility for an HRTF measurement in a home environment, it has been suggested that this setup could be replaced with one with a single, fixed loudspeaker. In such a setup, the subject samples different directions by moving the head with respect to this loudspeaker, while the head movements are tracked in some way. In this paper, the feasibility of such an approach is studied. To this end, the HRTF is measured in an unmodified (non-anechoic) room by means of a single external speaker and a high resolution head tracking system. The differences between the dynamically obtained HRTF and the standard static HRTF are investigated, and are shown to be mostly due to variable torso reflections.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000539041600001 Publication Date 2020-05-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2169-3536 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited 4 Open Access  
  Notes ; This work was supported in part by the Research Foundation Flanders (FWO) under Grant G023619N, and in part by the Agency for Innovation and Entrepreneurship (VLAIO). ; Approved Most recent IF: 3.9; 2020 IF: 3.244  
  Call Number UA @ admin @ c:irua:170318 Serial 6539  
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Author Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. url  doi
openurl 
  Title Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study Type A1 Journal article
  Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv  
  Volume 10 Issue 46 Pages 27743-27751  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers.  
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  Language Wos 000553911800053 Publication Date 2020-07-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited 11 Open Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108  
  Call Number UA @ admin @ c:irua:172111 Serial 6553  
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Author Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. url  doi
openurl 
  Title The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations Type A1 Journal article
  Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv  
  Volume 10 Issue 51 Pages 30398-30405  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators.  
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  Corporate Author Thesis  
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  Language Wos 000561344000009 Publication Date 2020-08-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited 2 Open Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108  
  Call Number UA @ admin @ c:irua:172074 Serial 6624  
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Author Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. url  doi
openurl 
  Title Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties Type A1 Journal article
  Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv  
  Volume 10 Issue 53 Pages 31894-31900  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices.  
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  Language Wos 000565206400027 Publication Date 2020-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.9 Times cited 8 Open Access  
  Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108  
  Call Number UA @ admin @ c:irua:172045 Serial 6644  
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Author Sun, S.R.; Wang, H.X.; Bogaerts, A. pdf  url
doi  openurl
  Title Chemistry reduction of complex CO2chemical kinetics: application to a gliding arc plasma Type A1 Journal article
  Year 2020 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T  
  Volume 29 Issue 2 Pages 025012  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A gliding arc (GA) plasma has great potential for CO2 conversion into value-added chemicals, because of its high energy efficiency. To improve the application, a 2D/3D fluid model is needed to investigate the CO2 conversion mechanisms in the actual discharge geometry. Therefore, the complex CO2 chemical kinetics description must be reduced due to the huge computational cost associated with 2D/3D models. This paper presents a chemistry reduction method for CO2 plasmas, based on the so-called directed relation graph method. Depending on the defined threshold values, some marginal species are identified. By means of a sensitivity analysis, we can further reduce the chemistry set by removing one by one the marginal species. Based on the socalled flux-sensitivity coupling, we obtain a reduced CO2 kinetics model, consisting of 36 or 15 species (depending on whether the 21 asymmetric mode vibrational states of CO2 are explicitly included or lumped into one group), which is applied to a GA discharge. The results are compared with those predicted with the full chemistry set, and very good agreement is reached. Moreover, the range of validity of the reduced CO2 chemistry set is checked, telling us that this reduced set is suitable for low power GA discharges. Finally, the time and spatial evolution of the CO2 plasma characteristics are presented, based on a 2D model with the reduced kinetics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000525600600001 Publication Date 2020-02-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor (down) 3.8 Times cited Open Access  
  Notes We acknowledge financial support from the Fund for Scientific Research Flanders (FWO; Grant No. G.0383.16 N). 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. This work was also supported by the National Natural Science Foundation of China. (Grant Nos. 11735004, 11575019). SR Sun thanks the financial support from the National Postdoctoral Program for Innovative Talents (BX20180029). Approved Most recent IF: 3.8; 2020 IF: 3.302  
  Call Number PLASMANT @ plasmant @c:irua:167135 Serial 6338  
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