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Author Morad, V.; Stelmakh, A.; Svyrydenko, M.; Feld, L.G.; Boehme, S.C.; Aebli, M.; Affolter, J.; Kaul, C.J.; Schrenker, N.J.; Bals, S.; Sahin, Y.; Dirin, D.N.; Cherniukh, I.; Raino, G.; Baumketner, A.; Kovalenko, M.V.
Title Designer phospholipid capping ligands for soft metal halide nanocrystals Type A1 Journal article
Year 2024 Publication Nature Abbreviated Journal
Volume (up) 626 Issue Pages 542-548
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The success of colloidal semiconductor nanocrystals (NCs) in science and optoelectronics is inextricable from their surfaces. The functionalization of lead halide perovskite NCs1-5 poses a formidable challenge because of their structural lability, unlike the well-established covalent ligand capping of conventional semiconductor NCs6,7. We posited that the vast and facile molecular engineering of phospholipids as zwitterionic surfactants can deliver highly customized surface chemistries for metal halide NCs. Molecular dynamics simulations implied that ligand-NC surface affinity is primarily governed by the structure of the zwitterionic head group, particularly by the geometric fitness of the anionic and cationic moieties into the surface lattice sites, as corroborated by the nuclear magnetic resonance and Fourier-transform infrared spectroscopy data. Lattice-matched primary-ammonium phospholipids enhance the structural and colloidal integrity of hybrid organic-inorganic lead halide perovskites (FAPbBr3 and MAPbBr3 (FA, formamidinium; MA, methylammonium)) and lead-free metal halide NCs. The molecular structure of the organic ligand tail governs the long-term colloidal stability and compatibility with solvents of diverse polarity, from hydrocarbons to acetone and alcohols. These NCs exhibit photoluminescence quantum yield of more than 96% in solution and solids and minimal photoluminescence intermittency at the single particle level with an average ON fraction as high as 94%, as well as bright and high-purity (about 95%) single-photon emission. Phospholipids enhance the structural and colloidal integrity of hybrid organic-inorganic lead halide perovskites and lead-free metal halide nanocrystals, which then exhibit enhanced robustness and optical properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001176943100001 Publication Date 2023-12-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0028-0836; 1476-4687 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 64.8 Times cited Open Access
Notes Approved Most recent IF: 64.8; 2024 IF: 40.137
Call Number UA @ admin @ c:irua:204796 Serial 9144
Permanent link to this record
 
 
Author Shpanchenko, R.V.; Chyornaya, V.V.; Abakumov, A.M.; Antipov, E.V.; Hadermann, J.; Van Tendeloo, G.; Kaul, E.; Geibel, C.; Sheptyakov, D.; Balagurov, A.M.
Title Crystal structure and magnetic properties of novel reduced V(IV)-based oxide Pb2V5O12 Type A1 Journal article
Year 2001 Publication Zeitschrift für anorganische und allgemeine Chemie Abbreviated Journal Z Anorg Allg Chem
Volume (up) 627 Issue Pages 2143-2150
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Leipzig Editor
Language Wos 000171339000023 Publication Date 2002-08-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0044-2313;1521-3749; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.144 Times cited 4 Open Access
Notes Approved Most recent IF: 1.144; 2001 IF: 1.165
Call Number UA @ lucian @ c:irua:36048 Serial 560
Permanent link to this record
 
 
Author Tong, J.; Fu, Y.; Domaretskiy, D.; Della Pia, F.; Dagar, P.; Powell, L.; Bahamon, D.; Huang, S.; Xin, B.; Costa Filho, R.N.; Vega, L.F.; Grigorieva, I.V.; Peeters, F.M.; Michaelides, A.; Lozada-Hidalgo, M.
Title Control of proton transport and hydrogenation in double-gated graphene Type A1 Journal Article
Year 2024 Publication Nature Abbreviated Journal Nature
Volume (up) 630 Issue 8017 Pages 619-624
Keywords A1 Journal Article; Condensed Matter Theory (CMT) ;
Abstract The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can chemically adsorb on graphene and hydrogenate it, inducing a conductor–insulator transition that has been explored intensively in graphene electronic devices. However, both processes face energy barriersand various strategies have been proposed to accelerate proton transport, for example by introducing vacancies, incorporating catalytic metalsor chemically functionalizing the lattice. But these techniques can compromise other properties, such as ion selectivity or mechanical stability. Here we show that independent control of the electric field,<italic>E</italic>, at around 1 V nm<sup>−1</sup>, and charge-carrier density,<italic>n</italic>, at around 1 × 10<sup>14</sup> cm<sup>−2</sup>, in double-gated graphene allows the decoupling of proton transport from lattice hydrogenation and can thereby accelerate proton transport such that it approaches the limiting electrolyte current for our devices. Proton transport and hydrogenation can be driven selectively with precision and robustness, enabling proton-based logic and memory graphene devices that have on–off ratios spanning orders of magnitude. Our results show that field effects can accelerate and decouple electrochemical processes in double-gated 2D crystals and demonstrate the possibility of mapping such processes as a function of<italic>E</italic>and<italic>n</italic>, which is a new technique for the study of 2D electrode–electrolyte interfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-06-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0028-0836 ISBN Additional Links
Impact Factor 64.8 Times cited Open Access
Notes This work was supported by UKRI (EP/X017745: M.L.-H; EP/X035891: A.M.), the Directed Research Projects Program of the Research and Innovation Center for Graphene and 2D Materials at Khalifa University (RIC2D-D001: M.L.-H., L.F.V. and D.B.), The Royal Society (URF\R1\201515: M.L.-H.) and the European Research Council (101071937: A.M.). Part of this work was supported by the Flemish Science Foundation (FWO-Vl, G099219N). A.M. acknowledges access to the UK national high-performance computing service (ARCHER2). Approved Most recent IF: 64.8; 2024 IF: 40.137
Call Number CMT @ cmt @ Serial 9247
Permanent link to this record
 
 
Author Alekseeva, A.M.; Abakumov, A.M.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Van Tendeloo, G.; Antipov, E.V.; Grin, Y.
Title Mg1-xRhB, a new boridometallide with 2D polyanion Type A1 Journal article
Year 2005 Publication Zeitschrift für anorganische und allgemeine Chemie Abbreviated Journal Z Anorg Allg Chem
Volume (up) 631 Issue 6/7 Pages 1047-1054
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Leipzig Editor
Language Wos 000228931900010 Publication Date 2005-04-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0044-2313;1521-3749; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.144 Times cited 13 Open Access
Notes Iap V-1 Approved Most recent IF: 1.144; 2005 IF: 1.202
Call Number UA @ lucian @ c:irua:52374 Serial 3543
Permanent link to this record
 
 
Author Chelan, M.M.; Alijanpour, A.; Barani, H.; Motamedi, J.; Azadi, H.; Van Passel, S.
Title Economic sustainability assessment in semi-steppe rangelands Type A1 Journal article
Year 2018 Publication Science Of The Total Environment Abbreviated Journal Sci Total Environ
Volume (up) 637-638 Issue 637-638 Pages 112-119
Keywords A1 Journal article; Engineering Management (ENM)
Abstract This study was conducted to determine indices and components of economic sustainability assessment in the pastoral units of Sahand summer rangelands. The method was based on descriptive-analytical survey (experts and researchers) with questionnaires. Analysis of variance showed that the mean values of economic components are significantly different from each other and the efficiency component has the highest mean value (0.57). The analysis of rangeland pastoral unitswith the technique for order-preference by similarity to ideal solution (TOPSIS) indicated that from an economic sustainability standpoint, Garehgol (Ci = 0.519) and Badir Khan (Ci = 0.129), pastoral units ranked first and last, respectively. This study provides a clear understanding of existing resources and opportunities for policy makers that is crucial to approach economic sustainable development. Accordingly, this study can help better define sustainable development goals and monitor the progress of achieving them. (C) 2018 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000436605400012 Publication Date 2018-05-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0048-9697 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor 4.9 Times cited 7 Open Access
Notes ; ; Approved Most recent IF: 4.9
Call Number UA @ admin @ c:irua:153617 Serial 6190
Permanent link to this record
 
 
Author Borah, R.; Verbruggen, S.W.
Title Effect of size distribution, skewness and roughness on the optical properties of colloidal plasmonic nanoparticles Type A1 Journal article
Year 2022 Publication Colloids and surfaces: A: physicochemical and engineering aspects Abbreviated Journal Colloid Surface A
Volume (up) 640 Issue Pages 128521
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract It is a generally accepted idea that the particle size distribution strongly affects the optical spectra of colloidal plasmonic nanoparticles. It is often quoted as one of the main reasons while explaining the mismatch between the theoretical and experimental optical spectra of such nanoparticles. In this work, these aspects are critically analyzed by means of a bottom up statistical approach that considers variables such as mean, standard deviation and skewness of the nanoparticle size distribution independently from one another. By assuming normal and log-normal distributions of the particle size, the effect of the statistical parameters on the Mie analytical optical spectra of colloidal nanoparticles was studied. The effect of morphology was also studied numerically in order to understand to what extent it can play a role. It is our finding that the particle polydispersity, skewness and surface morphology in fact only weakly impact the optical spectra. While, the selection of suitable optical constants with regard to the crystallinity of the nanoparticles is a far more influential factor for correctly predicting both the plasmon band position and the plasmon bandwidth in theoretical simulations of the optical spectra. It is shown that the mean particle size can be correctly estimated directly from the plasmon band position, as it is the mean that determines the resonance wavelength. The standard deviation can on the other hand be estimated from the intensity distribution data obtained from dynamic light scattering experiments. The results reported herein clear the ambiguity around particle size distribution and optical response of colloidal plasmonic nanoparticles.
Address
Corporate Author Thesis
Publisher Elservier Place of Publication Editor
Language Wos 000765946900002 Publication Date 2022-02-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-7757 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.2 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.2
Call Number DuEL @ duel @c:irua:185704 Serial 6908
Permanent link to this record
 
 
Author Akamine, H.; Van den Bos, K.H.W.; Gauquelin, N.; Farjami, S.; Van Aert, S.; Schryvers, D.; Nishida, M.
Title Determination of the atomic width of an APB in ordered CoPt using quantified HAADF-STEM Type A1 Journal article
Year 2015 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd
Volume (up) 644 Issue 644 Pages 570-574
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Anti-phase boundaries (APBs) in an ordered CoPt alloy are planar defects which disturb the ordered structure in their vicinity and decrease the magnetic properties. However, it has not yet been clarified to what extend the APBs disturb the ordering. In this study, high-resolution HAADF-STEM images are statistically analysed based on the image intensities estimated by the statistical parameter estimation theory. In the procedure, averaging intensities, fitting the intensity profiles to specific functions, and assessment based on a statistical test are performed. As a result, the APBs in the stable CoPt are found to be characterised by two atomic planes, and a contrast transition range as well as the centre of an inclined APB is determined. These results show that the APBs are quite sharp and therefore may have no notable effect on the net magnetic properties due to their small volume fraction. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000357143900083 Publication Date 2015-05-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited 12 Open Access
Notes FWO G036815N; G036915N; G037413N; 278510 VORTEX; Hercules; ECASJO_; Approved Most recent IF: 3.133; 2015 IF: 2.999
Call Number c:irua:127008 c:irua:127008 Serial 675
Permanent link to this record
 
 
Author De Backer, A.; De Wael, A.; Gonnissen, J.; Martinez, G.T.; Béché, A.; MacArthur, K.E.; Jones, L.; Nellist, P.D.; Van Aert, S.
Title Quantitative annular dark field scanning transmission electron microscopy for nanoparticle atom-counting: What are the limits? Type P1 Proceeding
Year 2015 Publication Journal of physics : conference series Abbreviated Journal
Volume (up) 644 Issue 644 Pages 012034
Keywords P1 Proceeding; Electron microscopy for materials research (EMAT)
Abstract Quantitative atomic resolution annular dark field scanning transmission electron microscopy (ADF STEM) has become a powerful technique for nanoparticle atom-counting. However, a lot of nanoparticles provide a severe characterisation challenge because of their limited size and beam sensitivity. Therefore, quantitative ADF STEM may greatly benefit from statistical detection theory in order to optimise the instrumental microscope settings such that the incoming electron dose can be kept as low as possible whilst still retaining single-atom precision. The principles of detection theory are used to quantify the probability of error for atom-counting. This enables us to decide between different image performance measures and to optimise the experimental detector settings for atom-counting in ADF STEM in an objective manner. To demonstrate this, ADF STEM imaging of an industrial catalyst has been conducted using the near-optimal detector settings. For this experiment, we discussed the limits for atom-counting diagnosed by combining a thorough statistical method and detailed image simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000366826200034 Publication Date 2015-10-13
Series Editor Series Title Abbreviated Series Title Electron Microscopy and Analysis Group Conference (EMAG), JUN 02-JUL 02, 2015, Manchester, ENGLAND
Series Volume Series Issue Edition
ISSN 1742-6588 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0368.15N, G.0369.15N, and G.0374.15N) and a PhD research grant to A De Backer. The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3), ERC Starting Grant 278510 Vortex, and the UK Engineering and Physical Sciences Research Council (EP/K032518/1). The authors acknowledge Johnson-Matthey for providing the sample and PhD funding to K E MacArthur. A Rosenauer is acknowledged for providing the STEMsim program.; esteem2jra2; ECASJO; Approved Most recent IF: NA
Call Number c:irua:130314 c:irua:130314 Serial 4050
Permanent link to this record
 
 
Author de Backer, A.; De wael, A.; Gonnissen, J.; Martinez, G.T.; Béché, A.; MacArthur, K.E.; Jones, L.; Nellist, P.D.; Van Aert, S.
Title Quantitative annular dark field scanning transmission electron microscopy for nanoparticle atom-counting : what are the limits? Type A1 Journal article
Year 2015 Publication Journal of physics : conference series Abbreviated Journal
Volume (up) 644 Issue Pages 012034-4
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Quantitative atomic resolution annular dark field scanning transmission electron microscopy (ADF STEM) has become a powerful technique for nanoparticle atom-counting. However, a lot of nanoparticles provide a severe characterisation challenge because of their limited size and beam sensitivity. Therefore, quantitative ADF STEM may greatly benefit from statistical detection theory in order to optimise the instrumental microscope settings such that the incoming electron dose can be kept as low as possible whilst still retaining single-atom precision. The principles of detection theory are used to quantify the probability of error for atom-counting. This enables us to decide between different image performance measures and to optimise the experimental detector settings for atom-counting in ADF STEM in an objective manner. To demonstrate this, ADF STEM imaging of an industrial catalyst has been conducted using the near-optimal detector settings. For this experiment, we discussed the limits for atomcounting diagnosed by combining a thorough statistical method and detailed image simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6588; 1742-6596 ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:129198 Serial 4506
Permanent link to this record
 
 
Author Deyneko, D.V.; Morozov, V.A.; Hadermann, J.; Savon, A.E.; Spassky, D.A.; Stefanovich, S.Y.; Belik, A.A.; Lazoryak, B.I.
Title A novel red Ca8.5Pb0.5Eu(PO4)7 phosphor for light emitting diodes application Type A1 Journal article
Year 2015 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd
Volume (up) 647 Issue 647 Pages 965-972
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Ca9-xPbxEu(PO4)(7) (0 <= x <= 1) solid solutions with a whitlockite-type (or beta-Ca-3(PO4)(2)-type) structure (sp.gr. R3c) were prepared by a standard solid-state method in air. Their luminescent properties under near-ultraviolet (n-UV) light were investigated. Excitation spectra of Ca9-xPbxEu(PO4)(7) showed the strongest absorption at about 395 nm, which matches well with commercially available n-UV-emitting GaN-based LED chips. Emission spectra indicated an intense red emission due to the D-5(0) -> F-7(2) transition of Eu3+, with a maximum in the intensity for Ca8.5Pb0.5Eu(PO4)(7). The emission intensity of Ca8.5Pb0.5Eu(PO4)(7) was about 1.8 times higher than that of a Ca9Eu(PO4)(7) phosphor. We suggest that the introduction of Pb2+ is an efficient approach to enhance luminescence properties of such phosphors. We clarified the influence of the Ca2+/Pb2+ substitution on intensities of three bands for the D-5(0) -> F-7(0) transition in excitation spectra of Ca9-xPbxEu(PO4)(7). In addition, we found a reversible first-order phase transition from R3c to R (3) over barc symmetry by second-harmonic generation in the range from 753 K (x = 1) to 846 K (x = 0). (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000361156400135 Publication Date 2015-06-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited 18 Open Access
Notes Approved Most recent IF: 3.133; 2015 IF: 2.999
Call Number UA @ lucian @ c:irua:128720 Serial 4215
Permanent link to this record
 
 
Author Wang, Y.-T.; Wu, S.-M.; Luo, G.-Q.; Tian, G.; Wang, L.-Y.; Xiao, S.-T.; Wu, J.-X.; Wu, A.; Wu, K.-J.; Lenaerts, S.; Yang, X.-Y.
Title A core-shell confined Pd@TS-1 @meso-SiO2 catalyst and its synergy effect on styrene oxidation Type A1 Journal article
Year 2023 Publication Applied catalysis : A : general Abbreviated Journal
Volume (up) 650 Issue Pages 119016-6
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Dual active sites from acidic zeolite and Pd are not only capable of catalyzing multiple type of reactions, but could also generate unique functions owing to the synergy between metals and acidic sites. However, there are only a few reports on the investigation of the synergy of acid/Pd dual sites in TS-1. Herein, TS-1 confined Pd catalyst with mesoporous silica shell (Pd@TS-1 @meso-SiO2) has been successfully synthesized and its synergy effect contributes to the enhanced conversion rate (19.2%) and selectivity (74.7%) on styrene oxidation. The interaction between Pd and TS-1 has been investigated by EPR and 1H NMR techniques, the experimental measurements show an obvious change in the signal distribution of weakly acidic terminal hydroxyls and hydrogen-bonding silanols. The schematic illustration of selective styrene oxidation in the model of Pd@TS-1 @meso-SiO2 is proposed to clarify the synergistic effect on styrene oxidation between TS-1 and Pd nanoparticles at an atomic-/nanoscale.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001015700000001 Publication Date 2022-12-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-860x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.5 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 5.5; 2023 IF: 4.339
Call Number UA @ admin @ c:irua:197805 Serial 8826
Permanent link to this record
 
 
Author Moretti, M.; Van Passel, S.; Camposeo, S.; Pedrero, F.; Dogot, T.; Lebailly, P.; Vivaldi, G.A.
Title Modelling environmental impacts of treated municipal wastewater reuse for tree crops irrigation in the Mediterranean coastal region Type A1 Journal article
Year 2019 Publication Science Of The Total Environment Abbreviated Journal Sci Total Environ
Volume (up) 660 Issue 660 Pages 1513-1521
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
Abstract Wastewater reuse provides valuable solutions to solve the societal challenges of decreasing availability and limiting access to secure water resources. The present study quantifies the environmental performance of nectarine orchards irrigation using treated municipal wastewater (TMW) and surface water using a unique dataset based on field experimental data. Climate change, toxicity (for human and freshwater), eutrophication (marine and freshwater) and acidification impacts were analysed using the impact assessment method suggested by the International Reference Life Cycle Data System (ILCD). The water footprint associated to the life cycles of each system has been estimated using the Available WAter REmaining (AWARE) method. Monte Carlo simulation was used to assess data uncertainty. The irrigation of nectarine orchards using TMW performs better than the irrigation using surface water for eutrophication impact categories. Compared with surface water resources, the potential impacts of TMW reuse in agriculture on climate change and toxicity are affected by the wastewater treatment phase (WWT). Only eutrophication and acidification burdens are generated by in-field substitution of surface water with TMW. Considering human and ecosystem water demand, the irrigation with TMW increases water consumption of 19.12 m3 per kg of nectarine produced. Whereas, it shows a positive contribution to water stress (−0.19 m3) if only human water demand is considered. This study provides important results that allow for a better understanding of the potential environmental consequences of TMW reuse in agriculture. It suggests that embracing the type of WWTs, the replacement of fertilizers, the effects on water scarcity and ecosystem quality might be useful to redefine water reuse regulations and increase public acceptance for the reuse of TMW in agriculture. Moreover, this study reveals the need for developing consensus and standardized guidance for life cycle analysis of water reuse applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000457725700145 Publication Date 2019-01-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0048-9697 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor 4.9 Times cited 4 Open Access
Notes ; The authors would like to thank the EU, MIUR and FNRS for funding, in the frame of the collaborative international Consortium DESERT financed under the ERA-NET WaterWorks2014 Cofunded Call. This ERA-NET is an integral part of the 2015 Joint Activities developed by the “Water Challenges for a Changing World Joint Programme Initiative (Water JPI)”. G.A. Vivaldi would like to thank also the Regione Puglia for the support from the “Fondo di Sviluppo e Coesione” 2007-2013 – APQ Ricerca Regione Puglia “Programma regionale a sostegno della specializzazione intelligente e della sostenibilita sociale ed ambientale – FutureInResearch”. ; Approved Most recent IF: 4.9
Call Number UA @ admin @ c:irua:156931 Serial 6227
Permanent link to this record
 
 
Author Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
Title Transport of cystine across xC-antiporter Type A1 Journal article
Year 2019 Publication Archives of biochemistry and biophysics Abbreviated Journal Arch Biochem Biophys
Volume (up) 664 Issue Pages 117-126
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000461411200014 Publication Date 2019-02-07
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 3.165 Times cited 3 Open Access OpenAccess
Notes Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. Approved Most recent IF: 3.165
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:158571 Serial 5183
Permanent link to this record
 
 
Author Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
Title The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules Type A1 Journal article
Year 2018 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume (up) 672-673 Issue 672-673 Pages 39-46
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000432614700007 Publication Date 2018-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.062 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 2.062
Call Number UA @ lucian @ c:irua:151478 Serial 5044
Permanent link to this record
 
 
Author Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
Title Effect of oxidative stress on cystine transportation by xC‾ antiporter Type A1 Journal article
Year 2019 Publication Archives of biochemistry and biophysics Abbreviated Journal Arch Biochem Biophys
Volume (up) 674 Issue Pages 108114
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We performed computer simulations to investigate the effect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Specifically, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) configuration of xCT, and to study the effect of oxidation, we modified the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more effective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000525439700011 Publication Date 2019-09-23
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 3.165 Times cited Open Access
Notes Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant number 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript. Approved Most recent IF: 3.165
Call Number PLASMANT @ plasmant @c:irua:163474 Serial 5372
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Author Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
Title The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes Type A1 Journal article
Year 2017 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume (up) 687 Issue Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000412453700030 Publication Date 2017-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 2 Open Access Not_Open_Access: Available from 01.11.2019
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 1.815
Call Number UA @ lucian @ c:irua:146646 Serial 4795
Permanent link to this record
 
 
Author Bez, R.; Zehani, K.; Batuk, M.; Van Tendeloo, G.; Mliki, N.; Bessais, L.
Title Structure and magnetic properties of Sm(Fe,Si)(9)C/alpha-Fe nanocomposite magnets Type A1 Journal article
Year 2017 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd
Volume (up) 695 Issue 695 Pages 810-817
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract SmFe8.75 Si-0.25 C/alpha-Fe nanocomposites have been successfully synthesized using high energy milling, followed by annealing at 750 degrees C. The crystal structure of these compounds was characterized by the Rietveld method using powder X-ray diffraction data. By increasing the concentration of Sm, we observed a decrease in the amount of alpha-Fe phase. The morphology of the samples was determined by scanning and transmission electron microscopy. The average grain size is about 20 nm. The magnetic properties were investigated at room temperature and at 10 K. A ferromagnetic behavior was observed in all samples at both temperatures. An increase of the soft magnetic phase alpha-Fe induced an increase in the magnetization and a decrease in coercivity. (C) 2016 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000391817600098 Publication Date 2016-10-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited 1 Open Access Not_Open_Access
Notes ; This work is main supported by the CNRS and the “Ministere de l'Enseignement Superieur, de la Recherche Scientifique” (LR99ES17) (Tunisia), PHC-Utique (Project 11/G 1301) and PHC-Maghreb (Project 15MAG07). The authors acknowledge the French SIE doctoral school of the University Paris Est for its support. ; Approved Most recent IF: 3.133
Call Number UA @ lucian @ c:irua:140380 Serial 4448
Permanent link to this record
 
 
Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
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 (up) 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 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 Belik, A.A.; Morozov, V.A.; Deyneko, D.V.; Savon, A.E.; Baryshnikova, O.V.; Zhukovskaya, E.S.; Dorbakov, N.G.; Katsuya, Y.; Tanaka, M.; Stefanovich, S.Y.; Hadermann, J.; Lazoryak, B.I.
Title Antiferroelectric properties and site occupations ofR3+ cations in Ca8MgR(PO4)7 luminescent host materials Type A1 Journal article
Year 2017 Publication Journal of alloys and compounds Abbreviated Journal
Volume (up) 699 Issue Pages 928-937
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Ca8MgR(PO4)(7) = La, Pr, Nd, Sm-Lu, and Y) phosphates with a beta-Ca-3(PO4)(2) related structure were prepared by a standard solid-state method in air. Second-harmonic generation, differential scanning calorimetry, and dielectric measurements led to the conclusion that all Ca8MgR(PO4)(7) are centrosymmetric and go to another centrosymmetric phase in the course of a first-order antiferroelectric phase transition well above room temperature (RT). High-temperature electron diffraction showed that the symmetry changes from R (3) over barc to R (3) over barm during the phase transition. Structures of Ca8MgR(PO4)(7) at RT were refined by the Rietveld method in centrosymmetric space group R (3) over barc. Mg2+ cations occupy the M5 site; the occupancy of the M1 site by R3+ cations increases monotonically from 0.0389 for R = La to 0.1667 for R = Er-Lu, whereas the occupancy of the M3 site by R3+ cations decreases monotonically from 0.1278 for R = La to 0 for R = Er-Lu. In the case of R = Er-Lu, the M3 site is occupied only by Ca2+ cations. P1O(4) tetrahedra and cations at the M3 site are disordered in the R (3) over barc structure of Ca8MgEu(PO4)(7). Using synchrotron X-ray powder diffraction, we found that annealing conditions do not significantly affect the distribution of Ca2+ and Eu3+ cations between the structure positions of Ca8MgEu(PO4)(7). Luminescent properties of CasMgEu(PO4)(7) powder samples were investigated under near-ultraviolet (n-UV) light. Excitation spectra of CasMgEu(PO4)(7) show the strongest absorption at about 395 nm that matches with commercially available n-UV-emitting GaN-based LED chips. Emission spectra show an intense red emission due to the D-5(0) -> F-7(2) transition of Eu3+. (C) 2016 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393727500129 Publication Date 2016-12-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 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:152665 Serial 7464
Permanent link to this record
 
 
Author Buydens, L.; van Espen, P.; Rutan, S.
Title CAC-2010 : Twelfth international conference on chemometrics in analytical chemistry Type Editorial
Year 2011 Publication Analytica chimica acta Abbreviated Journal
Volume (up) 705 Issue 1/2 Pages 1
Keywords Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000295993900001 Publication Date 2011-08-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2670; 1873-4324 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:93573 Serial 7570
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Author Batuk, D.; Batuk, M.; Morozov, V.A.; Meert, K.W.; Smet, P.F.; Poelman, D.; Abakumov, A.M.; Hadermann, J.
Title Effect of cation vacancies on the crystal structure and luminescent properties of Ca(0.85-1.5x)Gd(x)Eu(0.1)_(0.05+0.5x)WO(4) (0<x<0.567) scheelite-based red phosphors Type A1 Journal article
Year 2017 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd
Volume (up) 706 Issue 706 Pages 358-369
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The Ca0.85-1.5xGdxEu0.1_0.05-0.5xWO4 (0 < x < 0.567) series of cation-deficient scheelites is investigated to unveil the influence of the cation vacancies on the crystal structure and luminescent properties. The concentration of the vacancies is varied by the heterovalent substitution of Gd3+ for Ca2+, keeping the concentration of the Eu3+ luminescent centers constant in all compounds of the series. The crystal structure of the materials is studied using a combination of transmission electron microscopy and synchrotron X-ray powder diffraction. At low vacancy concentration (x = 0.1, 0.2), cations and cation vacancies are randomly distributed in the structure, and the materials preserve the I41/a symmetry of the parent scheelite structure [x = 0.1: a = 5.25151(1) Å, c = 11.39479(2) Å; x = 0.2: a = 5.25042(1) Å, c = 11.41335(2) Å]. At higher concentration, the cation-vacancy ordering gives rise to incommensurately modulated structures. The x = 0.3 structure has a (3 + 2)D tetragonal symmetry [superspace group I41/a(a,b,0)00(-b,a,0)00, a = 5.24700(1) Å, c = 11.45514(3) Å, q1 = 0.51637(14)a* + 0.80761(13)b*, q2 = -0.80761a* + 0.51637b*]. At x = 0.4, the scheelite basic cell undergoes a monoclinic distortion with the formation of the (3 + 1)D structure [superspace group I2/b(a,b,0)00, a = 5.23757(1) Å, b = 5.25035(1) Å, c = 11.45750(2) Å, g = 90.5120(2) o, q = 0.54206(8)a* + 0.79330(8)b*]. In both structures, the antiphase Ca and (Gd,Eu) occupancy modulations indicate that the ordering between the A cations and vacancies also induces partial Ca/(Gd,Eu) cation ordering. Further increase of the Gd3þ content up to x = 0.567 leads to the formation of a monoclinic phase (space group C2/c) with the Eu2/3WO4-type structure. Despite the difference in the cation-vacancy ordering patterns, all materials in the series demonstrate very similar quantum efficiency and luminescence decay lifetimes. However, the difference in the local coordination environment of the A cation species noticeably affects the line width and the multiplet splitting of the 4f6-4f6 transitions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000397997300045 Publication Date 2017-02-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited 2 Open Access OpenAccess
Notes This research was supported by FWO (Flanders Research Foundation, project G039211N). V.A.M. is grateful for financial support of the Russian Foundation for Basic Research (Grant 15-03-07741).We are grateful to the ESRF for granting the beamtime at the ID22 beamline and to Andy Fitch for the support during the experiment. Approved Most recent IF: 3.133
Call Number EMAT @ emat @ c:irua:142367 Serial 4581
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Author Lumbeeck, G.; Delvaux, A.; Idrissi, H.; Proost, J.; Schryvers, D.
Title Analysis of internal stress build-up during deposition of nanocrystalline Ni thin films using transmission electron microscopy Type A1 Journal article
Year 2020 Publication Thin solid films : an international journal on the science and technology of thin and thick films Abbreviated Journal Thin Solid Films
Volume (up) 707 Issue Pages 138076
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Ni thin films sputter-deposited at room temperature with varying Ar pressures were investigated with automated crystal orientation mapping in a transmission electron microscope to uncover the mechanisms controlling the internal stress build-up recorded in-situ during deposition. Large grains were found to induce behaviour similar to a stress-free nucleation layer. The measurements of grain size in most of the Ni thin films are in agreement with the island coalescence model. Low internal stress was observed at low Ar pressure and was explained by the presence of large grains. Relaxation of high internal stress was also noticed at the highest Ar pressure, which was attributed to a decrease of Σ3 twin boundary density due to a low deposition rate. The results provide insightful information to better understand the relationship between structural boundaries and the evolution of internal stress upon deposition of thin films.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000539312200011 Publication Date 2020-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes This work was supported by the Hercules Foundation [Grant No. AUHA13009], the Flemish Research Fund (FWO) [Grant No. G.0365.15N], and the Flemish Strategic Initiative for Materials (SIM) under the project InterPoCo. Thin film deposition has been realised as part of the WallonHY project, funded by the Public Service of Wallonia – Department of Energy and Sustainable Building. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). Approved Most recent IF: NA
Call Number EMAT @ emat @c:irua:169708 Serial 6370
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Author Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H.
Title Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study Type A1 Journal article
Year 2021 Publication Surface Science Abbreviated Journal Surf Sci
Volume (up) 707 Issue Pages 121796
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000626633500001 Publication Date 2020-12-31
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.062 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.062
Call Number UA @ admin @ c:irua:177623 Serial 7026
Permanent link to this record
 
 
Author Peeters, F.M.; Schweigert, V.A.; Bedanov, V.M.
Title Classical two-dimensional atoms Type A1 Journal article
Year 1995 Publication Physica: B : condensed matter Abbreviated Journal Physica B
Volume (up) 710 Issue Pages 237-244
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1995RT41700009 Publication Date 2003-05-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-4526; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.319 Times cited 31 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:12202 Serial 372
Permanent link to this record
 
 
Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
Title Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study Type A1 Journal article
Year 2022 Publication Archives Of Biochemistry And Biophysics Abbreviated Journal Arch Biochem Biophys
Volume (up) 717 Issue Pages 109136
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000767632000001 Publication Date 2022-01-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.9 Times cited Open Access OpenAccess
Notes We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. 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. Approved Most recent IF: 3.9
Call Number PLASMANT @ plasmant @c:irua:185874 Serial 6905
Permanent link to this record
 
 
Author Vladimirova, S.A.; Rumyantseva, M.N.; Filatova, D.G.; Chizhov, A.S.; Khmelevsky, N.O.; Konstantinova, E.A.; Kozlovsky, V.F.; Marchevsky, A.V.; Karakulina, O.M.; Hadermann, J.; Gaskov, A.M.
Title Cobalt location in p -CoO x / n -SnO 2 nanocomposites: Correlation with gas sensor performances Type A1 Journal Article
Year 2017 Publication Journal Of Alloys And Compounds Abbreviated Journal J Alloy Compd
Volume (up) 721 Issue Pages 249-260
Keywords A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Abstract Nanocomposites CoOx/SnO2 based on tin oxide powders with different crystallinity have been prepared by wet chemical synthesis and characterized in detail by ICP-MS, XPS, EPR, XRD, HAADF-STEM imaging and EDX-STEM mapping. It was shown that cobalt is distributed differently between the bulk and surface of SnO2 nanocrystals, which depends on the crystallinity of the SnO2 matrix. The measurements of gas sensor properties have been carried out during exposure to CO (10 ppm), and H2S (2 ppm) in dry air. The decrease of sensor signal toward CO was attributed to high catalytic activity of Co3O4 leading to oxidation of carbon monoxide entirely on the surface of catalyst particles. The formation of a p-CoOx/n-SnO2 heterojunction results in high sensitivity of nanocomposites in H2S detection. The conductance significantly changed in the presence of H2S, which was attributed to the formation of metallic cobalt sulfide and removal of the p – n junction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000405252400030 Publication Date 2017-06-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited Open Access Not_Open_Access
Notes This work was supported by ERA-Net.Plus grant N 096 FONSENS. EPR experiments were performed using the facilities of the Collective Use Center at the Moscow State University. Approved Most recent IF: 3.133
Call Number EMAT @ emat @ Serial 4711
Permanent link to this record
 
 
Author Vladimirova, S.A.; Rumyantseva, M.N.; Filatova, D.G.; Chizhov, A.S.; Khmelevsky, N.O.; Konstantinova, E.A.; Kozlovsky, V.F.; Marchevsky, A.V.; Karakulina, O.M.; Hadermann, J.; Gaskov, A.M.
Title Cobalt location in p-CoOxIn-SnO2 nanocomposites : correlation with gas sensor performances Type A1 Journal article
Year 2017 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd
Volume (up) 721 Issue Pages 249-260
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nanocomposites CoOx/SnO2 based on tin oxide powders with different crystallinity have been prepared by wet chemical synthesis and characterized in detail by ICP-MS, XPS, EPR, XRD, HAADF-STEM imaging and EDX-STEM mapping. It was shown that cobalt is distributed differently between the bulk and surface of SnO2 nanocrystals, which depends on the crystallinity of the SnO2 matrix. The measurements of gas sensor properties have been carried out during exposure to CO (10 ppm), and H2S (2 ppm) in dry air. The decrease of sensor signal toward CO was attributed to high catalytic activity of Co3O4 leading to oxidation of carbon monoxide entirely on the surface of catalyst particles. The formation of a p-CoOx/n-SnO2 heterojunction results in high sensitivity of nanocomposites in H2S detection. The conductance significantly changed in the presence of H2S, which was attributed to the formation of metallic cobalt sulfide and removal of the p – n junction. (C) 2017 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0925-8388 ISBN Additional Links UA library record; ; WoS full record; WoS citing articles
Impact Factor 3.133 Times cited Open Access Not_Open_Access: Available from 10.10.2019
Notes ; This work was supported by ERA-Net.Plus grant N 096 FON-SENS. EPR experiments were performed using the facilities of the Collective Use Center at the Moscow State University. ; Approved Most recent IF: 3.133
Call Number UA @ lucian @ c:irua:145142 Serial 4714
Permanent link to this record
 
 
Author Verberck, B.; Nikolaev, A.V.; Michel, K.H.
Title Orientational charge density waves and the metal-insulator transition in polymerized KC60 Type A1 Journal article
Year 2004 Publication AIP conference proceedings Abbreviated Journal
Volume (up) 723 Issue Pages 339-342
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Polymerized KC60 undergoes a structural phase transition accompanied by a metal-insulator transition around 50 K. To explain the structural aspect, a mechanism involving small orientational deviations of the valence electron density on every C-60 monomer orientational charge density waves (OCDWs) – has already been proposed earlier. In the present work, we address the metal-insulator transition using the OCDW concept. We are inspired by the analogy between a polymer chain exhibiting an OCDW and a linear atomic chain undergoing a static lattice deformation doubling the unit cell: such a deformation implies a band gap at the zone boundary, yielding an insulating state (Peierls instability). Within our view, a similar mechanism occurs in polymerized KC60; the OCDW plays the role of the lattice deformation. We present tight-binding band structure calculations and conclude that the metal-insulator transition can indeed be explained using OCDWs, but that the threedimensionality of the crystal plays an unexpected key role.
Address
Corporate Author Thesis
Publisher Place of Publication New York Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0094-243x ISBN Additional Links UA library record; WoS full record;
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:94831 Serial 2513
Permanent link to this record
 
 
Author Byrnes, I.; Lind, O.C.; Hansen, E.L.; Janssens, K.; Salbu, B.
Title Characterization of radioactive particles from the Dounreay nuclear reprocessing facility Type A1 Journal article
Year 2020 Publication Science Of The Total Environment Abbreviated Journal Sci Total Environ
Volume (up) 727 Issue Pages 138488-12
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Radioactive particles originating from nuclear fuel reprocessing at the United Kingdom Atomic Energy Authority's Dounreay Facility were inadvertently released to the environment in the late 1950s to 1970s and have subsequently been found on site grounds and local beaches. Previous assessments of risk associated with encountering a particle have been based on conservative assumptions related to particle composition and speciation. To reduce uncertainties associated with environmental impact assessments from Dounreay particles, further characterization is relevant. Results of particles available for this study showed variation between Dounreay Fast Reactor (DFR) and Materials Test Reactor (MTR) particles, reflecting differences in fuel design, release scenarios, and subsequent environmental influence. Analyses of DFR particles showed they are small (100-300 mu m) and contain spatially correlated U and Nb. Molybdenum, part of the DFR fuel, was identified at atomic concentrations below 1%. Based on SR-based micrometer-scale X-ray Absorption Near Edge Structure spectroscopy (mu-XANES), U may be present as U (IV), and, based on a measured Nb/U atom ratio of similar to 2, stoichiometric considerations are commensurable with the presence of UNb2O7. The MTR particles were larger (740-2000 mu m) and contained U and Al inhomogeneously distributed. Neodymium (Nd) was identified in atomic concentrations of around 1-2%, suggesting it was part of the fuel design. The presence of U(IV) in MTR particles, as indicated by mu-XANES analysis, may be related to oxidation of particle surfaces, as could be expected due to corrosion of UAlx fuel particles in air. High U-235/U-238 atom ratios in individual DFR (3.2 +/- 0.8) and MTR (2.6 +/- 0.4) particles reflected the presence of highly enriched uranium. The DFR particles featured lower Cs-137 activity levels (2.00-9.58 kBq/particle) than the MTR (43.2-641 kBq Cs-137/particle) particles. The activities of the dose contributing radionuclides Sr-90/Y-90 were proportional to Cs-137 (Sr-90/Cs-137 activity ratio approximate to 0.8) and particle activities were roughly proportional to the size. Based on direct beta measurements, gamma spectrometry, and the VARSKIN6 model, contact dose rates were calculated to be approximately 74 mGy/h for the highest activity MTR particle, in agreement with previously published estimates. (C) 2020 The Authors. Published by Elsevier B.V.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537414400014 Publication Date 2020-04-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0048-9697 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.8 Times cited 1 Open Access
Notes ; This study has been funded by the Research Council of Norway through its Centre of Excellence (CoE) funding scheme (Project No. 223268/F50). The authors are grateful to the Scottish Environmental Protection Agency for providing the samples examined in this study and Deutsches Elektronen-Synchrotron (DESY) for granting beamtime at HASYLAB BL. The authors would like to thank Prof. D.H. Oughton for fruitful discussions on dosimetry, Dr. K. Proost for assistance with micro-XANES measurements, Dr. T. Gavfert for assistance with calibration of the Canberra SPAB15 instrument, and Dr. E. Reinoso-Maset for support on the Bruker M4 Tornado mu-XRF. The authors also thank Karl Andreas Jensen for guidance and support on ICP-MS. Finally, the authors express gratitude to Dr. D. Hamby and the RAMP organization for providing access to the VARSKIN6 code. ; Approved Most recent IF: 9.8; 2020 IF: 4.9
Call Number UA @ admin @ c:irua:170154 Serial 6467
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Author Weng, Y.; Jia, Z.; Ding, L.; Muraishi, S.; Liu, Q.
Title Clustering behavior during natural aging and artificial aging in Al-Mg-Si alloys with different Ag and Cu addition Type A1 Journal article
Year 2018 Publication Microstructure And Processing Abbreviated Journal Mat Sci Eng A-Struct
Volume (up) 732 Issue 732 Pages 273-283
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The effect of Ag and Cu addition on clustering behavior of Al-Mg-Si alloys during natural aging (NA) and artificial aging (AA) was investigated by hardness measurement, tensile test and atom probe tomography analysis. The results show that both Ag and Cu atoms could enter clusters and GP-zones, change the Mg/Si ratio and increase their volume fractions. Compared with the Al base alloy, the clusters in the Ag/Cu-added alloys more easily transform to beta" phases for size and compositional similarity, and the strengthening ability of these particles is enhanced by the increased volume fraction and shear modulus. In NA condition, Cu is greater in improving the volume fraction of clusters than Ag and thus produces higher T4 temper hardness. In AA condition, in contrary, Ag is more effective in facilitating the formation and growth of particles than Cu due to the stronger Ag-Mg interaction and the high diffusivity of Ag atoms in Al matrix, leading to highest hardening response. Compared to the Cu-added alloy, the Ag-added alloy shows higher precipitation kinetics during AA treatment and maintains a lower T4 temper hardness.
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Corporate Author Thesis
Publisher Place of Publication Lausanne Editor
Language Wos 000441486100032 Publication Date 2018-07-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-5093 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.094 Times cited 11 Open Access OpenAccess
Notes ; This work was supported by the Special major R & D Projects for Key Technology Innovation of Key Industries in Chongqing (Grant no. cstc2017zdcy-zdzxX0006), the Fundamental Research Funds for the Central Universities of China (Grant no. 106112016CDJXZ338825 and 106112017CDJQJ308822) and the program of China Scholarships Council (No. 201706050125). ; Approved Most recent IF: 3.094
Call Number UA @ lucian @ c:irua:153107 Serial 5083
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