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Author Voskamp, I.M.; Spiller, M.; Stremke, S.; Bregt, A.K.; Vreugdenhil, C.; Rijnaarts, H.H.M.
Title Space-time information analysis for resource-conscious urban planning and design : a stakeholder based identification of urban metabolism data gaps Type A1 Journal article
Year 2018 Publication Resources, conservation and recycling Abbreviated Journal
Volume 128 Issue Pages 516-525
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (down) The research presented here examined at which spatial and temporal resolution urban metabolism should be analysed to generate results that are useful for implementation of urban planning and design interventions aiming at optimization of resource flows. Moreover, it was researched whether a lack of data currently hampers analysing resource flows at this desired level of detail. To facilitate a stakeholder based research approach, the SIRUP tool Space-time Information analysis for Resource-conscious Urban Planning was developed. The tool was applied in a case study of Amsterdam, focused on the investigation of energy and water flows. Results show that most urban planning and design interventions envisioned in Amsterdam require information on a higher spatiotemporal resolution than the resolution of current urban metabolism analyses, i.e., more detailed than the city level and at time steps smaller than a year. Energy-related interventions generally require information on a higher resolution than water-related interventions. Moreover, for the majority of interventions information is needed on a higher resolution than currently available. For energy, the temporal resolution of existing data proved inadequate, for water, data with both a higher spatial and temporal resolution is required. Modelling and monitoring techniques are advancing for both water and energy and these advancements are likely to contribute to closing these data gaps in the future. These advancements can also prove useful in developing new sorts of urban metabolism analyses that can provide a systemic understanding of urban resource flows and that are tailored to urban planning and design.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000417658500051 Publication Date 2016-09-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-3449 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:143927 Serial 8562
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Author Borovinskaya, O.; Aghaei, M.; Flamigni, L.; Hattendorf, B.; Tanner, M.; Bogaerts, A.; Günther, D.
Title Diffusion- and velocity-driven spatial separation of analytes from single droplets entering an ICP off-axis Type A1 Journal article
Year 2014 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 29 Issue 2 Pages 262-271
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) The reproducible temporal separation of ion signals generated from a single multi-element droplet, observed in previous studies, was investigated in detail in this work using an ICPTOFMS with high temporal resolution. It was shown that the signal peak intensities of individual elements temporally shift relative to each other only for droplets moving through the plasma off-axis. The magnitude of these shifts correlated with the vaporization temperatures of the analytes and depended on the radial position of the droplets as well as on the thermal properties and velocity profiles of the carrier gases of the ICP. The occurrence of the signal shifting was explained by a spatial separation of analytes already present in the vapor phase in the ICP from a yet unvaporized residue of the droplet. This separation is most likely driven by anisotropic diffusion of vaporized analytes towards the plasma axis and a radial velocity gradient. The proposed explanation is supported by modeling of the gas velocities inside the ICP and imaging of the atomic and ionic emissions produced from single droplets, whose patterns were sloping towards the center of the torch. The effects observed in these studies are important not only for the fundamental understanding of analyteplasma interactions but have also a direct impact on the signal intensities and stability.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000329934000006 Publication Date 2013-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477;1364-5544; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.379 Times cited 18 Open Access
Notes Approved Most recent IF: 3.379; 2014 IF: 3.466
Call Number UA @ lucian @ c:irua:112897 Serial 697
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Author Satarifard, V.; Mousaei, M.; Hadadi, F.; Dix, J.; Sobrino Fernández, M.; Carbone, P.; Beheshtian, J.; Peeters, F.M.; Neek-Amal, M.
Title Reversible structural transition in nanoconfined ice Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages 064105
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) The report on square ice sandwiched between two graphene layers by Algara-Siller et al. [Nature (London) 519, 443 (2015)] has generated a large interest in this system. By applying high lateral pressure on nanoconfined water, we found that monolayer ice is transformed to bilayer ice when the two graphene layers are separated by H = 6,7 angstrom. It was also found that three layers of a denser phase of ice with smaller lattice constant are formed if we start from bilayer ice and apply a lateral pressure of about 0.7 GPa with H = 8,9 angstrom. The lattice constant (2.5-2.6 angstrom) in both transitions is found to be smaller than those typical for the known phases of ice and water, i.e., 2.8 angstrom. We validate these results using ab initio calculations and find good agreement between ab initio O-O distance and those obtained from classical molecular dynamics simulations. The reversibility of the mentioned transitions is confirmed by decompressing the systems.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393943300005 Publication Date 2017-02-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 23 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:141994 Serial 4558
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Author Buffière, M.; Brammertz, G.; Sahayaraj, S.; Batuk, M.; Khelifi, S.; Mangin, D.; El Mel, A.A.; Arzel, L.; Hadermann, J.; Meuris, M.; Poortmans, J.;
Title KCN chemical etch for interface engineering in Cu2ZnSnSe4 solar cells Type A1 Journal article
Year 2015 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter
Volume 7 Issue 7 Pages 14690-14698
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (down) The removal of secondary phases from the surface of the kesterite crystals is one of the major challenges to improve the performances of Cu2ZnSn(S,Se)(4) (CZTSSe) thin film solar cells. In this Contribution, the KCN/KOH Chemical etching approach, originally developed for the removal of CuxSe phases in Cu(In,Ga)(S,Se)(2) thin films) is applied to CZTSe absorbers exhibiting various chemical compositions. Two distinct electrical behaviors were observed on CZTSe/CdS solar cells after treatment: (i) the improvement of the fill factor (FF) after 30 s of etching for the CZTSe absorbers showing initially a distortion of the electrical characteristic; (ii) the progressive degradation Of the FF after long treatment time for all Cu-poor CZTSe solar cell samples. The first effect can be attributed to the action of KCN on the absorber, that is found to clean the absorber free surface from most of the secondary phases surrounding the kesterite grains (e.g., Se-0, CuxSe, SnSex, SnO2, Cu2SnSe3 phases, excepting the ZnSe-based phases). The second observation was identified as a consequence of the preferential etching of Se, Sn, and Zn from the CZTSe surface by the KOH solution, combined with the modification of the alkali content of the absorber. The formation of a Cu-rich shell at the absorber/buffer layer interface, leading to the increase of the recombination rate at the interface, and the increase in the doping of the absorber layer after etching are found to be at the origin of the deterioration of the FF of the solar cells.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000358395200019 Publication Date 2015-06-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1944-8244;1944-8252; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.504 Times cited 34 Open Access
Notes Approved Most recent IF: 7.504; 2015 IF: 6.723
Call Number c:irua:127153 Serial 1755
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Author Schuddinck, W.; Van Tendeloo, G.; Barnabé, A.; Hervieu, M.; Raveau, B.
Title Relation between structure, charge ordering and magnetotransport properties in Nd0.5Ca0.5Mn1-xCrxO3 manganites Type A1 Journal article
Year 2000 Publication Journal of magnetism and magnetic materials T2 – Symposium G Material Physics Issues and Applications of Magnetic Oxides, at the E-MRS Spring Meeting, JUN 01-04, 1999, Strasbourg, France Abbreviated Journal J Magn Magn Mater
Volume 211 Issue 1-3 Pages 105-110
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The relationships between incommensurability, charge ordering and magnetotransport properties in Nd0.5Ca0.5Mn1-xCrxO3 manganites have been studied by electron diffraction and lattice imaging versus temperature with 0.02 less than or equal to x less than or equal to 0.07. All compositions show an incommensurate superstructure over the whole temperature domain, despite the fact that they are ferromagnetic and conductive below 140 K, The q-vector (1/2 – delta)a* decreases with increasing temperature for all compositions x. For a given temperature q also decreases with x. Lattice images obtained at low temperature give a clear view of the characteristics of the incommensurate structure. They also provide a better understanding of the charge ordering process. The low-temperature form of the Cr-doped manganites is not a perfectly doubled cell [[2a(p)root 2 x 2a(p) x a(p)root 2]], but defects inducing a tripled cell occur pseudo-periodically. (C) 2000 Elsevier Science B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000085772100017 Publication Date 2002-07-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-8853; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.63 Times cited 16 Open Access
Notes Approved Most recent IF: 2.63; 2000 IF: 0.996
Call Number UA @ lucian @ c:irua:104256 Serial 2858
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Author Zewdie, M.C.; Van Passel, S.; Moretti, M.; Annys, S.; Tenessa, D.B.; Ayele, Z.A.; Tsegaye, E.A.; Cools, J.; Minale, A.S.; Nyssen, J.
Title Pathways how irrigation water affects crop revenue of smallholder farmers in northwest Ethiopia: A mixed approach Type A1 Journal article
Year 2020 Publication Agricultural Water Management Abbreviated Journal Agr Water Manage
Volume 233 Issue Pages 106101
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL)
Abstract (down) The relationship between irrigation water availability and crop revenue is multifaceted. However, most of the previous studies focused only on the direct effect of irrigation water on crop revenue or considered that the indirect effect passes only through the farmers’ improved farm inputs usage. Nevertheless, unlike previous studies, this study argues that a one-sided argument that irrigation water directly causes high crop revenue or indirectly affects crop revenue only via the farmers’ improved farm inputs usage is incomplete, as irrigation water not only directly contributes to crop revenue but also indirectly conduces to crop revenue via both the type of crops produced and the farmers’ improved farm inputs usage. Considering the previous studies’ limitations, this study investigates pathways how small-scale irrigation water affects crop revenue and identifies challenges of small-scale irrigation farming in Fogera district, Ethiopia. Results endorsed that irrigation water has both direct and indirect effects on crop revenue. The indirect effect is 67 percent of the total effect and it is mediated by both the type of crops produced and farmers’ improved farm inputs usage. The result also indicated that irrigation user farmers have a higher income, more livestock assets and resources and better food, housing, and cloths than the non-users. Moreover, challenges related to agricultural output and input market were identified as the most severe problem followed by crop disease. The findings of our study suggest that to utilize the benefits of irrigation water properly, it is crucial to encourage farmers to use more improved farm inputs and to shift from staple to cash crop production. Moreover, farmers are frequently exposed to cheating by illegal brokers in the output market, therefore it is also important to increase farmers’ accessibility to output and input markets, the quality of improved farm inputs, and the bargaining power of farmers with market information.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000525291200025 Publication Date 2020-02-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0378-3774 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited Open Access
Notes Bahir Dar University – Institutional University Cooperation; Approved Most recent IF: 6.7; 2020 IF: 2.848
Call Number ENM @ enm @c:irua:167592 Serial 6353
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Author Krstajie, P.M.; Peeters, F.M.
Title Energy-momentum dispersion relation of plasmarons in bilayer graphene Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 88 Issue 16 Pages 165420-165424
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) The relation between the energy and momentum of plasmarons in bilayer graphene is investigated within the Overhauser approach, where the electron-plasmon interaction is described as a field theoretical problem. We find that the Dirac-like spectrum is shifted by Delta E(k) similar to 100 divided by 150 meV depending on the electron concentration n(e) and electron momentum. The shift increases with electron concentration as the energy of plasmons becomes larger. The dispersion of plasmarons is more pronounced than in the case of single layer graphene, which is explained by the fact that the energy dispersion of electrons is quadratic and not linear. We expect that these predictions can be verified using angle-resolved photoemission spectroscopy (ARPES).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000326089400004 Publication Date 2013-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 3 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the ESF-EuroGRAPHENE project CON-GRAN, and by the Serbian Ministry of Education and Science, within the Project No. TR 32008. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:112224 Serial 1042
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Author Ben Abdallah, M.A.; Bacchi, A.; Parisini, A.; Canossa, S.; Bergamonti, L.; Balestri, D.; Kamoun, S.
Title Crystal structure, vibrational, electrical, optical and DFT study of C₂H₁0N₂(IO₃)₂.HIO₃ Type A1 Journal article
Year 2020 Publication Journal Of Molecular Structure Abbreviated Journal J Mol Struct
Volume 1215 Issue Pages 128254-12
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The reinvestigation of the EDA-HIO3-H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)(2 center dot)HIO3 denoted as EBIMIA. In this study, we reported the structural properties of ethylenediammonium bis iodate mono iodic acid using X-ray powder and single crystal diffraction at room temperature. The Hirshfeld and the potential energy surface analysis reveal that I center dot center dot center dot O and N-H center dot center dot center dot O are the most noticeable interactions that took place inside the crystal and contribute to the cohesion and stability of the synthesized compound. The DSC measurement shows that this iodate salt undergoes two structural phase transitions, the first occurs at T = 290 K while the second occurs at T = 363 K. However, the dielectric analysis confirms only the second transition because it lies in the studied temperature domain 338-413K. Besides, the impedance data obey a circuit model consisting of a parallel combination of a bulk resistance and CPE. The frequency dispersion of the conductivity follows Jonscher's law and the charge carrier transport may be interpreted using the correlation barrier hopping mechanism (CBH). Finally, the electronic properties and the vibrational analysis of this novel iodate salt are studied using DFT and compared to the experimental data given by the FT-IR, Raman and UV-visible spectroscopies. (C) 2020 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537221300012 Publication Date 2020-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2860 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access OpenAccess
Notes ; The authors are grateful to Pr. Giovani Predieri, Pr. Pier Paolo Lottici, and Pr. Danilo Bersani, for their help with the vibrational measurement. Moreover, authors wish to thank, Pr. Salvatore Vantaggio and Dr. Silvio Scaravonati for their contribution in carrying out the impedance spectroscopy measurements. The authors acknowledge also the Analytical Chemistry, Cultural Heritage, Inorganic Chemistry and Crystallography Unit (SCVSA department, university of Parma, Italy) and the Tunisian Ministry of Higher Education and Scientific Research (LR11ES46) for their support. ; Approved Most recent IF: 3.8; 2020 IF: 1.753
Call Number UA @ admin @ c:irua:170148 Serial 6480
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Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Mortazavi, B.; Ziabari, A.A.; Khatibani, A.B.; Nguyen, C., V; Ghergherehchi, M.; Gogova, D.
Title Point defects in a two-dimensional ZnSnN₂ nanosheet : a first-principles study on the electronic and magnetic properties Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 23 Pages 13067-13075
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract (down) The reduction of dimensionality is a very effective way to achieve appealing properties in two-dimensional materials (2DMs). First-principles calculations can greatly facilitate the prediction of 2DM properties and find possible approaches to enhance their performance. We employed first-principles calculations to gain insight into the impact of different types of point defects (vacancies and substitutional dopants) on the electronic and magnetic properties of a ZnSnN2 (ZSN) monolayer. We show that Zn, Sn, and N + Zn vacancy-defected structures are p-type conducting, while the defected ZSN with a N vacancy is n-type conducting. For substitutional dopants, we found that all doped structures are thermally and energetically stable. The most stable structure is found to be B-doping at the Zn site. The highest work function value (5.0 eV) has been obtained for Be substitution at the Sn site. Li-doping (at the Zn site) and Be-doping (at the Sn site) are p-type conducting, while B-doping (at the Zn site) is n-type conducting. We found that the considered ZSN monolayer-based structures with point defects are magnetic, except those with the N vacancy defects and Be-doped structures. The ab initio molecular dynamics simulations confirm that all substitutionally doped and defected structures are thermally stable. Thus, our results highlight the possibility of tuning the magnetism in ZnSnN2 monolayers through defect engineering.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000664312500063 Publication Date 2021-06-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:179741 Serial 7012
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Author Arisnabarreta, N.; Hao, Y.; Jin, E.; Salame, A.; Muellen, K.; Robert, M.; Lazzaroni, R.; Van Aert, S.; Mali, K.S.; De Feyter, S.
Title Single-layered imine-linked porphyrin-based two-dimensional covalent organic frameworks targeting CO₂ reduction Type A1 Journal article
Year 2024 Publication Advanced energy materials Abbreviated Journal
Volume Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (down) The reduction of carbon dioxide (CO2) using porphyrin-containing 2D covalent organic frameworks (2D-COFs) catalysts is widely explored nowadays. While these framework materials are normally fabricated as powders followed by their uncontrolled surface heterogenization or directly grown as thin films (thickness >200 nm), very little is known about the performance of substrate-supported single-layered (approximate to 0.5 nm thickness) 2D-COFs films (s2D-COFs) due to its highly challenging synthesis and characterization protocols. In this work, a fast and straightforward fabrication method of porphyrin-containing s2D-COFs is demonstrated, which allows their extensive high-resolution visualization via scanning tunneling microscopy (STM) in liquid conditions with the support of STM simulations. The as-prepared single-layered film is then employed as a cathode for the electrochemical reduction of CO2. Fe porphyrin-containing s2D-COF@graphite used as a single-layered heterogeneous catalyst provided moderate-to-high carbon monoxide selectivity (82%) and partial CO current density (5.1 mA cm(-2)). This work establishes the value of using single-layered films as heterogene ous catalysts and demonstrates the possibility of achieving high performance in CO2 reduction even with extremely low catalyst loadings.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001177577200001 Publication Date 2024-02-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1614-6832; 1614-6840 ISBN Additional Links UA library record; WoS full record
Impact Factor 27.8 Times cited Open Access
Notes N.A. acknowledges a postdoctoral fellowship from the Research Foundation- Flanders (FWO) via grant 12ZS623N. S.D.F. acknowledges support from FWO (G0A4120N, G0H2122N, G0A5U24N), KU Leuven Internal Funds (grants C14/18/06, C14/19/079, C14/23/090), European Union under the Horizon Europe grant 101046231 (FantastiCOF), and M-ERA.NET via FWO (G0K9822N). S.D.F., K.M., Y.H., R.L., and S.V.A. were thankful to the FWO and FNRS for the financial support through the EOS program (grant 30489208, 40007495). Research in Mons was also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif- CÉCI, and by the Walloon Region (ZENOBE and LUCIA Tier-1 supercomputers). E.J. appreciated the support from the Alexander von Humboldt Foundation, the Max Planck Society, the FLAG-ERA Grant OPERA by DFG 437130745, the National Natural Science Foundation of China (22288101), and the 111 Project (B17020). Partial financial support to M.R. from the Institut Universitaire de France (IUF) was warmly thanked. Approved Most recent IF: 27.8; 2024 IF: 16.721
Call Number UA @ admin @ c:irua:204856 Serial 9172
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Author Radepont, M.; Coquinot, Y.; Janssens, K.; Ezrati, J.-J.; de Nolf, W.; Cotte, M.
Title Thermodynamic and experimental study of the degradation of the red pigment mercury sulfide Type A1 Journal article
Year 2015 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 30 Issue 3 Pages 599-612
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (down) The red pigment mercury sulfide, called cinnabar or vermilion, is well known to suffer from an alteration giving rise to a grey, grey-white or black color at the surface of degraded works of art. This phenomenon can dramatically affect the esthetical value of artworks. This work aims at assessing the factors (light, halides) influencing the instability of red mercury sulfide and understanding (by combining thermodynamic and experimental approaches) the chemical equilibria governing the formation and evolution of the different degradation compounds. From the thermodynamic study of the Hg-S-Cl-H2O system, it was concluded that Hg(0), Hg3S2Cl2, and Hg2Cl2 can be formed from the reaction of alpha-HgS with ClO(g). In the second part, the artificial ageing experiments presented were carried out on model samples following the conditions assessed in the first part, in order to reproduce natural ageing observed on red mercury sulfide. Similarly to degradation compounds detected on original works of art, mercury chlorine compounds such as calomel (Hg2Cl2) and corderoite (alpha-Hg3S2Cl2) were identified on the surface of alpha-HgS model samples, when exposed to light and a sodium hypochlorite solution. Sulfates were detected as well, and more particularly gypsum (CaSO4 center dot 2H(2)O) when Ca was originally present in the model sample. The relationship between color and composition is discussed as well.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000350650800005 Publication Date 2015-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.379 Times cited 26 Open Access
Notes ; The authors gratefully acknowledge the ESRF for granting beamtime under proposal no. EC720. Michel Dubus is thanked for providing precious advices concerning ageing protocols. This research was supported by Belgian Science Policy project S2-ART (BELSPO S4DA), the GOA “SOLARPAINT” (Research Fund University of Antwerp, Belgium) and FWO (Brussels, Belgium) projects no. G.0C12.13, G.0704.08 and G.01769.09. ; Approved Most recent IF: 3.379; 2015 IF: 3.466
Call Number UA @ admin @ c:irua:125474 Serial 5877
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Author Raveau, B.; Michel, C.; Hervieu, M.; Van Tendeloo, G.; Maignan, A.
Title Stabilization of mercury-based superconductors by foreign cations Type A1 Journal article
Year 1994 Publication Annales de chimie (1914) T2 – 4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO Abbreviated Journal 4th North-African Materials Science Symposium (JMSM 94), NOV 23-24, 1994, CASABLANCA, MOROCCO
Volume 19 Issue 7-8 Pages 487-492
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The recently discovered superconducting mercury-based cuprates HgBa2Can-1CunO2n+2+delta have proved difficult to synthesize as single phases and are sensitive to environment (CO2, moisture). The present paper gives an overview of new series mercury based superconductors, whose stabilisation is based on the fact that a foreign cation with a higher valency than Hg(II) must be introduced in the mercury layers, in order to fill up partially the oxygen vacancies of these layers. By this method, several new series of superconductors involving strontium instead of barium with critical temperatures ranging from 27 K to 95 K have been isolated : Hg0.5Bi0.5Sr2-xLaxCuO4+delta, Hg(0.5)Bi(0.5)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R Y, Nd, Pr), Pb0.7Hg0.3Sr2-xLaxCuO4+delta, Pb(0.7)Hg(0.3)Sr(2)Ca(1-x)R(x)Cu(2)O(6+delta) (R = Y, Nd) Hg(1-x)Pr(x)Sr(2)A(1-x')Pr(x') Cu2O6+delta (A = Sr, Ca), Pb0.7Hg0.3Sr2Cu2CO3O7 and Hg1-xCrxSr2CuO4+delta. The behaviour of the praseodymium cuprates that exhibit a rather sharp transition and reach a Tc of 85 K is especially discussed. A method to synthesize new ''Ba-Hg'' superconducting cuprates with the 1212 structure at normal pressure with a Tc up to 110 K is also presented.
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos A1994RC75300027 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0151-9107 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 2 Open Access
Notes Approved PHYSICS, APPLIED 28/145 Q1 #
Call Number UA @ lucian @ c:irua:104472 Serial 3137
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Author Schattschneider, P.; Ennen, I.; Stoger-Pollach, M.; Verbeeck, J.; Mauchamp, V.; Jaouen, M.
Title Real space maps of magnetic moments on the atomic scale: theory and feasibility Type A1 Journal article
Year 2010 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 110 Issue 8 Pages 1038-1041
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The recently discovered EMCD technique (energy loss magnetic chiral dichroism) can detect atom specific magnetic moments with nanometer resolution, exploiting the spin selectivity of electronic transitions in energy loss spectroscopy. Yet, direct imaging of magnetic moments on the atomic scale is not possible. In this paper we present an extension of EMCD that can overcome this limit. As a model system we chose bcc Fe. We present image simulations of the L3 white line signal, based on the kinetic equation for the density matrix of the 200 kV probe electron. With actual progress in instrumentation (high brightness sources, aberration corrected lenses) this technique should allow direct imaging of spin moments on the atomic scale.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000281216600016 Publication Date 2009-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 10 Open Access
Notes --- Approved Most recent IF: 2.843; 2010 IF: 2.063
Call Number UA @ lucian @ c:irua:84439UA @ admin @ c:irua:84439 Serial 2830
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Author Perez, A.J.; Batuk, D.; Saubanère, M.; Rousse, G.; Foix, D.; Mc Calla, E.; J. Berg, E.; Dugas, R.; van den Bos, K. H. W.; Doublet, M.-L.; Gonbeau, D.; Abakumov, A.M.; Van Tendeloo, G.; Tarascon, J.-M.
Title Strong oxygen participation in the redox governing the structural and electrochemical properties of Na-rich layered oxide Na2IrO3 Type A1 Journal article
Year 2016 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 28 Issue 28 Pages 8278-8288
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The recent revival of the Na-ion battery concept has prompted intense activities in the search for new Na-based layered oxide positive electrodes. The largest capacity to date was obtained for a Na-deficient layered oxide that relies on cationic redox processes only. To go beyond this limit, we decided to chemically manipulate these Na-based layered compounds in a way to trigger the participation of the anionic network. We herein report the electrochemical properties of a Na-rich phase Na2IrO3, which can reversibly cycle 1.5 Na+ per formula unit while not suffering from oxygen release nor cationic migrations. Such large capacities, as deduced by complementary XPS, X-ray/neutron diffraction and transmission electron microscopy measurements, arise from cumulative cationic and anionic redox processes occurring simultaneously at potentials as low as 3.0 V. The inability to remove more than 1.5 Na+ is rooted in the formation of an O1-type phase having highly stabilized Na sites as confirmed by DFT calculations, which could rationalize as well the competing metal/oxygen redox processes in Na2IrO3. This work will help to define the most fertile directions in the search for novel high energy Na-rich materials based on more sustainable elements than Ir.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000388914500021 Publication Date 2016-10-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 45 Open Access
Notes The authors thank Montse Casas-Cabanas and Marine Reynaud for discussions about the FAULTS program, Sandra Van Aert for her great help in guiding us towards the use of the statistical parameter estimation method for establishing the O-O histogram, and Thomas Hansen and Vladimir Pomjakushin for their precious help in neutron diffraction experiments. This work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland, and at Institut Laue Langevin, Grenoble, France. Use of the 11-BM mail service of the APS at Argonne National Laboratory was supported by the U.S. department of Energy under contract No. DE-AC02-06CH11357 and is greatly acknowledged. Approved Most recent IF: 9.466
Call Number EMAT @ emat @ c:irua:135994 Serial 4287
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Author Recham, N.; Casas-Cabanas, M.; Cabana, J.; Grey, C.P.; Jumas, J.-C.; Dupont, L.; Armand, M.; Tarascon, J.-M.
Title Formation of a complete solid solution between the triphylite and fayalite olivine structures Type A1 Journal article
Year 2008 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 20 Issue 21 Pages 6798-6809
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The recent infatuation for LiFePO4 as positive electrode material in Li-ion batteries has prompted a renewed interest in olivine-type structures, with a view to enhance their conduction proper-ties. We show that the dual substitution of Li for Fe and of P for Si in the olivine LiFePO4 phase leads to a complete solid solution Li1-xFe1+xP1-xSixO4 as deduced from combined X-ray diffraction, Mossbauer, and NMR experiments. Our findings challenge the common belief that the anionic network cannot be substituted. Moreover. it is found that such a substitution promotes Li intersite mixing between the olivine M1 and M2 sites. Such mixing, together with the worsening of the conducting properties of the dually substituted samples, is believed to be responsible for the poor electrochemical performances of the member's series. Beyond x = 0.20, the samples were electrochemically inactive. While the current materials are disappointing application-wise, such a study provides clues to the rich chemistry remaining to be unveiled with olivine-type structures in particular and polyanionic compounds in general.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000260658100036 Publication Date 2008-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 35 Open Access
Notes Approved Most recent IF: 9.466; 2008 IF: 5.046
Call Number UA @ lucian @ c:irua:103082 Serial 1255
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Author Adhami Sayad Mahaleh, M.; Narimisa, M.; Nikiforov, A.; Gromov, M.; Gorbanev, Y.; Bitar, R.; Morent, R.; De Geyter, N.
Title Nitrogen Oxidation in a Multi-Pin Plasma System in the Presence and Absence of a Plasma/Liquid Interface Type A1 Journal Article
Year 2023 Publication Applied Sciences Abbreviated Journal Applied Sciences
Volume 13 Issue 13 Pages 7619
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (down) The recent energy crisis revealed that there is a strong need to replace hydrocarbon-fueled industrial nitrogen fixation processes by alternative, more sustainable methods. In light of this, plasma-based nitrogen fixation remains one of the most promising options, considering both theoretical and experimental aspects. Lately, plasma interacting with water has received considerable attention in nitrogen fixation applications as it can trigger a unique gas- and liquid-phase chemistry. Within this context, a critical exploration of plasma-assisted nitrogen fixation with or without water presence is of great interest with an emphasis on energy costs, particularly in plasma reactors which have potential for large-scale industrial application. In this work, the presence of water in a multi-pin plasma system on nitrogen oxidation is experimentally investigated by comparing two pulsed negative DC voltage plasmas in metal–metal and metal–liquid electrode configurations. The plasma setups are designed to create similar plasma properties, including plasma power and discharge regime in both configurations. The system energy cost is calculated, considering nitrogen-containing species generated in gas and liquid phases as measured by a gas analyzer, nitrate sensor, and a colorimetry method. The energy cost profile as a function of specific energy input showed a strong dependency on the plasma operational frequency and the gas flow rate, as a result of different plasma operation regimes and initiated reverse processes. More importantly, the presence of the plasma/liquid interface increased the energy cost up to 14 ± 8%. Overall, the results showed that the presence of water in the reaction zone has a negative impact on the nitrogen fixation process.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001031217300001 Publication Date 2023-06-28
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 2.7 Times cited Open Access Not_Open_Access
Notes NITROPLASM FWO-FNRS Excellence of Science, 30505023 ; European Union-NextGenerationEU, G0G2322N ; Approved Most recent IF: 2.7; 2023 IF: 1.679
Call Number PLASMANT @ plasmant @c:irua:198153 Serial 8802
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Author Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
Title Axion insulator states in a topological insulator proximitized to magnetic insulators : a tight-binding characterization Type A1 Journal article
Year 2022 Publication Physical review materials Abbreviated Journal
Volume 6 Issue 7 Pages 074205-74208
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) The recent discovery of axion states in materials such as antiferromagnetic topological insulators has boosted investigations of the magnetoelectric response in topological insulators and their promise towards realizing dissipationless topological electronics. In this paper, we develop a tight-binding methodology to explore the emergence of axion states in Bi2Se3 in proximity to magnetic insulators on the top and bottom surfaces. The topological protection of the surface states is lifted by a time-reversal-breaking perturbation due to the proximity of a magnetic insulator, and a gap is opened on the surfaces, giving rise to half-quantized Hall conductance and a zero Hall plateau-evidencing an axion insulator state. We developed a real-space tight-binding Hamiltonian for Bi2Se3 using first-principles data. Transport properties of the system were obtained within the Landauer-Buttiker formalism, and we discuss the creation of axion states through Hall conductance and a zero Hall plateau at the surfaces, as a function of proximitized magnetization and corresponding potentials at the surfaces, as well as the thickness of the topological insulator.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000832387000006 Publication Date 2022-07-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2475-9953 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.4 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 3.4
Call Number UA @ admin @ c:irua:189498 Serial 7130
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Author Sabani, D.; Bacaksiz, C.; Milošević, M.V.
Title Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 1 Pages 014457-14458
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (down) The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000554409500002 Publication Date 2020-07-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 13 Open Access
Notes ; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:171203 Serial 6448
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Author Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
Title Clogging and unclogging of hydrocarbon-contaminated nanochannels Type A1 Journal article
Year 2022 Publication The journal of physical chemistry letters Abbreviated Journal J Phys Chem Lett
Volume 13 Issue 49 Pages 11454-11463
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000893147700001 Publication Date 2022-12-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.7
Call Number UA @ admin @ c:irua:192815 Serial 7263
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Author Roesler, C.; Dissegna, S.; Rechac, V.L.; Kauer, M.; Guo, P.; Turner, S.; Ollegott, K.; Kobayashi, H.; Yamamoto, T.; Peeters, D.; Wang, Y.; Matsumura, S.; Van Tendeloo, G.; Kitagawa, H.; Muhler, M.; Llabres i Xamena, F.X.; Fischer, R.A.
Title Encapsulation of bimetallic metal nanoparticles into robust zirconium-based metal-organic frameworks : evaluation of the catalytic potential for size-selective hydrogenation Type A1 Journal article
Year 2017 Publication Chemistry: a European journal Abbreviated Journal Chem-Eur J
Volume 23 Issue 15 Pages 3583-3594
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The realization of metal nanoparticles (NPs) with bimetallic character and distinct composition for specific catalytic applications is an intensively studied field. Due to the synergy between metals, most bimetallic particles exhibit unique properties that are hardly provided by the individual monometallic counterparts. However, as small-sized NPs possess high surface energy, agglomeration during catalytic reactions is favored. Sufficient stabilization can be achieved by confinement of NPs in porous support materials. In this sense, metal-organic frameworks (MOFs) in particular have gained a lot of attention during the last years; however, encapsulation of bimetallic species remains challenging. Herein, the exclusive embedding of preformed core-shell PdPt and RuPt NPs into chemically robust Zr-based MOFs is presented. Microstructural characterization manifests partial retention of the core-shell systems after successful encapsulation without harming the crystallinity of the microporous support. The resulting chemically robust NP@UiO-66 materials exhibit enhanced catalytic activity towards the liquid-phase hydrogenation of nitrobenzene, competitive with commercially used Pt on activated carbon, but with superior size-selectivity for sterically varied substrates.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000397502900010 Publication Date 2016-12-06
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 5.317 Times cited 13 Open Access Not_Open_Access
Notes ; This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft (DFG). ; Approved Most recent IF: 5.317
Call Number UA @ lucian @ c:irua:142485 Serial 4653
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Author Eckert, M.; Neyts, E.; Bogaerts, A.
Title Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films Type A1 Journal article
Year 2008 Publication Chemical vapor deposition Abbreviated Journal Chem Vapor Depos
Volume 14 Issue 7/8 Pages 213-223
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000259302700008 Publication Date 2008-08-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.333 Times cited 25 Open Access
Notes Approved Most recent IF: 1.333; 2008 IF: 1.483
Call Number UA @ lucian @ c:irua:70001 Serial 2177
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Author Neira, I.S.; Kolen'ko, Y.V.; Lebedev, O.I.; Van Tendeloo, G.; Gupta, H.S.; Matsushita, N.; Yoshimura, M.; Guitian, F.
Title Rational synthesis of a nanocrystalline calcium phosphate cement exhibiting rapid conversion to hydroxyapatite Type A1 Journal article
Year 2009 Publication Materials science and engineering: part C: biomimetic materials Abbreviated Journal Mat Sci Eng C-Mater
Volume 29 Issue 7 Pages 2124-2132
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The rational synthesis, comprehensive characterization, and mechanical and micromechanical properties of a calcium phosphate cement are presented. Hydroxyapatite cement biomaterial was synthesized from reactive sub-micrometer-sized dicalcium phosphate dihydrate and tetracalcium phosphate via a dissolution-precipitation reaction using water as the liquid phase. As a result nanostructured, Ca-deficient and carbonated B-type hydroxyapatite is formed. The cement shows good processibility, sets in 22 ± 2 min and entirely transforms to the end product after 6 h of setting reaction, one of the highest conversion rates among previously reported for calcium phosphate cements based on dicalcium and tetracalcium phosphates. The combination of all elucidated physical-chemical traits leads to an essential bioactivity and biocompatibility of the cement, as revealed by in vitro acellular simulated body fluid and cell culture studies. The compressive strength of the produced cement biomaterial was established to be 25 ± 3 MPa. Furthermore, nanoindentation tests were performed directly on the cement to probe its local elasticity and plasticity at sub-micrometer/micrometer level. The measured elastic modulus and hardness were established to be Es = 23 ± 3.5 and H = 0.7 ± 0.2 GPa, respectively. These values are in close agreement with those reported in literature for trabecular and cortical bones, reflecting good elastic and plastic coherence between synthesized cement biomaterial and human bones.
Address
Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000270159200008 Publication Date 2009-04-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0928-4931; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.164 Times cited 18 Open Access
Notes Esteem 026019 Approved Most recent IF: 4.164; 2009 IF: NA
Call Number UA @ lucian @ c:irua:79312 Serial 2812
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Author Bal, K.M.; Neyts, E.C.
Title Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption Type A1 Journal Article;plasma catalysis
Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys
Volume 54 Issue 39 Pages 394004
Keywords A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (down) The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000674464100001 Publication Date 2021-09-30
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 Fonds Wetenschappelijk Onderzoek, 12ZI420N ; 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. HLDA calculations were performed with a script provided by G Piccini. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @c:irua:179830 Serial 6808
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Author Neek-Amal, M.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K.
Title Commensurability Effects in Viscosity of Nanoconfined Water Type A1 Journal article
Year 2016 Publication ACS nano Abbreviated Journal Acs Nano
Volume 10 Issue 10 Pages 3685-3692
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract (down) The rate of water flow through hydrophobic nanocapillaries is greatly enhanced as compared to that expected from macroscopic hydrodynamics. This phenomenon is usually described in terms of a relatively large slip length, which is in turn defined by such microscopic properties as the friction between water and capillary surfaces and the viscosity of water. We show that the viscosity of water and, therefore, its flow rate are profoundly affected by the layered structure of confined water if the capillary size becomes less than 2 nm. To this end, we study the structure and dynamics of water confined between two parallel graphene layers using equilibrium molecular dynamics simulations. We find that the shear viscosity is not only greatly enhanced for subnanometer capillaries, but also exhibits large oscillations that originate from commensurability between the capillary size and the size of water molecules. Such oscillating behavior of viscosity and, consequently, the slip length should be taken into account in designing and studying graphene-based and similar membranes for desalination and filtration.
Address School of Physics and Astronomy, University of Manchester , Manchester M13 9PL, United Kingdom
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000372855400073 Publication Date 2016-02-16
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 160 Open Access
Notes ; M.N.A. was support by Shahid Rajaee Teacher Training University under contract number 29605. ; Approved Most recent IF: 13.942
Call Number c:irua:133237 Serial 4012
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Author Baly, L.; Quesada, I.; Murray, A.S.; Martin, G.; van Espen, P.; Arteche, R.; Jain, M.
Title Modeling the charge deposition in quartz grains during natural irradiation and its influence on the optically stimulated luminescence signal Type A1 Journal article
Year 2021 Publication Radiation Measurements Abbreviated Journal Radiat Meas
Volume 142 Issue Pages 106564
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (down) The rate of charge deposition in quartz grains irradiated in natural conditions is computed by radiation transport modeling. Quartz luminescence models are modified with the addition of the resulting charge deposition term, and the influence of this process on the optically stimulated luminescence (OSL) signal is analyzed. The results indicate that the charge deposition occurring in the quartz grain during the time of residence within rock could lead to the depletion of trapped holes in the recombination centres. For the two different quartz models investigated here, complete depletion is expected to occur for rock ages between 500 Ma and 1100 Ma. It is predicted that for sedimentary quartz derived from such rocks, the OSL signal is dominated by the slow component. It was also found that the shape and saturation level of the natural sensitivity-corrected dose response curve (DRC) of quartz is affected by the charge deposition; specifically, a linear reduction of the saturation level with the age of the rock is observed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000639160300003 Publication Date 2021-03-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1350-4487 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.442 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 1.442
Call Number UA @ admin @ c:irua:178307 Serial 8265
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Author Guzzinati, G.; Altantzis, T.; Batuk, M.; De Backer, A.; Lumbeeck, G.; Samaee, V.; Batuk, D.; Idrissi, H.; Hadermann, J.; Van Aert, S.; Schryvers, D.; Verbeeck, J.; Bals, S.
Title Recent Advances in Transmission Electron Microscopy for Materials Science at the EMAT Lab of the University of Antwerp Type A1 Journal article
Year 2018 Publication Materials Abbreviated Journal Materials
Volume 11 Issue 11 Pages 1304
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The rapid progress in materials science that enables the design of materials down to the nanoscale also demands characterization techniques able to analyze the materials down to the same scale, such as transmission electron microscopy. As Belgium’s foremost electron microscopy group, among the largest in the world, EMAT is continuously contributing to the development of TEM techniques, such as high-resolution imaging, diffraction, electron tomography, and spectroscopies, with an emphasis on quantification and reproducibility, as well as employing TEM methodology at the highest level to solve real-world materials science problems. The lab’s recent contributions are presented here together with specific case studies in order to highlight the usefulness of TEM to the advancement of materials science.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000444112800041 Publication Date 2018-07-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1996-1944 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.654 Times cited 15 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N AUHA13009 ; European Research Council, COLOURATOM 335078 ; Universiteit Antwerpen, GOA Solarpaint ; G. Guzzinati, T. Altantzis and A. De Backer have been supported by postdoctoral fellowship grants from the Research Foundation Flanders (FWO). Funding was also received from the European Research Council (starting grant no. COLOURATOM 335078), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 770887), the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0502.18N, G.0267.18N, G.0120.12N, G.0365.15N, G.0934.17N, S.0100.18N, G.0401.16N) and from the University of Antwerp through GOA project Solarpaint. Funding for the TopSPIN precession system under grant AUHA13009, as well as for the Qu-Ant-EM microscope, is acknowledged from the HERCULES Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (F.R.S.-FNRS). (ROMEO:green; preprint:; postprint:can ; pdfversion:can); saraecas; ECAS_Sara; Approved Most recent IF: 2.654
Call Number EMAT @ emat @c:irua:153737UA @ admin @ c:irua:153737 Serial 5064
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Author Pinera, I.; Cruz, C.M.; Abreu, Y.; Leyva, A.; van Espen, P.; Diaz, A.; Cabal, A.E.; Van Remortel, N.
Title Gamma induced atom displacements in LYSO and LuYAP crystals as used in medical imaging applications Type A1 Journal article
Year 2015 Publication Interactions With Materials And Atoms Abbreviated Journal
Volume 356 Issue Pages 46-52
Keywords A1 Journal article; Engineering sciences. Technology; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (down) The radiation damage, in terms of atom displacements, induced by gamma irradiation in LYSO and LuYAP crystals is presented. Sc-44, Na-22 and V-48 are used as gamma sources for this study. The energy of gammas from the electron positron annihilation processes (511 keV) is also included in the study. The atom displacements distributions inside each material are calculated following the Monte Carlo assisted Classical Method introduced by the authors. This procedure also allows to study the atom displacements in-depth distributions inside each crystal. The atom displacements damage in LYSO crystals is found to be higher than in LuYAP crystals, mainly provoked by the displacements of silicon and oxygen atoms. But the difference between atom displacements produced in LYSO and LuYAP decreases when more energetic sources are used. On the other hand, the correlation between the atom displacements and energy deposition in-depth distributions is excellent. The atom displacements to energy deposition ratio is found to increases with more energetic photon sources. LYSO crystals are then more liable to the atom displacements damage than LuYAP crystals. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000356990400008 Publication Date 2015-05-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0168-583x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:127012 Serial 7987
Permanent link to this record
 
 
Author Abreu, Y.; Cruz, C.M.; van Espen, P.; Piñera, I.; Leyva, A.; Cabal, A.E.
Title Multiscale modeling of radiation damage and annealing in Si samples implanted with 57-Mn radioactive ions Type P1 Proceeding
Year 2011 Publication IEEE conference record T2 – IEEE Nuclear Science Symposium/Medical Imaging Conference (NSS/MIC)/18th, International Workshop on Room-Temperature Semiconductor X-Ray and, Gamma-Ray Detectors, OCT 23-29, 2011, Valencia, SPAIN Abbreviated Journal
Volume Issue Pages 1754-1756
Keywords P1 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (down) The radiation damage created in silicon materials by Mn-57 -> Fe-57 ion implantation has been studied and characterized by Mossbauer spectroscopy showing four main lines, assigned to: substitutional, interstitial and damaged configuration sites of the implanted ions. Nevertheless, the Mossbauer spectrum of Fe-57 in this materials remains with some ambiguous identification regarding the implantation configurations before and after annealing, specially the damaged configurations and its evolution. In the present work some possible implantation configurations are suggested and evaluated using a multiscale approach by Monte Carlo ion transport and electronic structure calculations within DFT. The proposed implantation environments were evaluated in terms of stability and the Fe-57 hyperfine parameters were calculated to establish the connections with the experimental observations. Good agreement was found between the experimental and the calculated hyperfine parameters for some configurations; suggesting which ones could be the implantation environments before and after sample annealing.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000304755601202 Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-4673-0120-6 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:113073 Serial 8289
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Author Morozov, V.A.; Raskina, M.V.; Lazoryak, B.I.; Meert, K.W.; Korthout, K.; Smet, P.F.; Poelman, D.; Gauquelin, N.; Verbeeck, J.; Abakumov, A.M.; Hadermann, J.;
Title Crystal Structure and Luminescent Properties of R2-xEux(MoO4)(3) (R = Gd, Sm) Red Phosphors Type A1 Journal article
Year 2014 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 26 Issue 24 Pages 7124-7136
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (down) The R-2(MoO4)(3) (R = rare earth elements) molybdates doped with Eu3+ cations are interesting red-emitting materials for display and solid-state lighting applications. The structure and luminescent properties of the R2-xEux(MoO4)(3) (R = Gd, Sm) solid solutions have been investigated as a function of chemical composition and preparation conditions. Monoclinic (alpha) and orthorhombic (beta') R2-xEux(MoO4)(3) (R = Gd, Sm; 0 <= x <= 2) modifications were prepared by solid-state reaction, and their structures were investigated using synchrotron powder X-ray diffraction and transmission electron microscopy. The pure orthorhombic beta'-phases could be synthesized only by quenching from high temperature to room temperature for Gd2-xEux(MoO4)(3) in the Eu3+-rich part (x > 1) and for all Sm2-xEux(MoO4)(3) solid solutions. The transformation from the alpha-phase to the beta'-phase results in a notable increase (similar to 24%) of the unit cell volume for all R2-xEux(MoO4)(3) (R = Sm, Gd) solid solutions. The luminescent properties of all R2-xEux(MoO4)(3) (R = Gd, Sm; 0 <= x <= 2) solid solutions were measured, and their optical properties were related to their structural properties. All R2-xEux(MoO4)(3) (R = Gd, Sm; 0 <= x <= 2) phosphors emit intense red light dominated by the D-5(0)-> F-7(2) transition at similar to 616 nm. However, a change in the multiplet splitting is observed when switching from the monoclinic to the orthorhombic structure, as a consequence of the change in coordination polyhedron of the luminescent ion from RO8 to RO7 for the alpha- and beta'-modification, respectively. The Gd2-xEux(MoO4)(3) solid solutions are the most efficient emitters in the range of 0 < x < 1.5, but their emission intensity is comparable to or even significantly lower than that of Sm2-xEux(MoO4)(3) for higher Eu3+ concentrations (1.5 <= x <= 1.75). Electron energy loss spectroscopy (EELS) measurements revealed the influence of the structure and element content on the number and positions of bands in the ultraviolet-visible-infrared regions of the EELS spectrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000347139700027 Publication Date 2014-11-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 24 Open Access
Notes Fwo G039211n; G004413n; 278510 Vortex ECASJO_; Approved Most recent IF: 9.466; 2014 IF: 8.354
Call Number UA @ lucian @ c:irua:122829UA @ admin @ c:irua:122829 Serial 558
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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Accurate ab initio quartic force fields and thermochemistry of FNO and CINO Type A1 Journal article
Year 1994 Publication The journal of physical chemistry Abbreviated Journal
Volume 98 Issue 44 Pages 11394-11400
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (down) The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos A1994PP89400022 Publication Date 2005-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3654;1541-5740; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 21 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12310 Serial 44
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