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Author (down) Alekseeva, A.M.; Abakumov, A.M.; Chizhov, P.S.; Leithe-Jasper, A.; Schnelle, W.; Prots, Y.; Hadermann, J.; Antipov, E.V.; Grin, Y.
Title Ternary magnesium rhodium boride Mg2Rh1-xB6+2x with a modified Y2ReB6-type crystal structure Type A1 Journal article
Year 2007 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 46 Issue 18 Pages 7378-7386
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Easton, Pa Editor
Language Wos 000248984500026 Publication Date 2007-08-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0020-1669;1520-510X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.857 Times cited 12 Open Access
Notes Approved Most recent IF: 4.857; 2007 IF: 4.123
Call Number UA @ lucian @ c:irua:65595 Serial 3510
Permanent link to this record
 
 
Author (down) Alejo, ellys; Morales, M.C.; Nuñez, V.; Bencs, L.; Van Grieken, R.; van Espen, P.
Title Monitoring of tropospheric ozone in the ambient air with passive samplers Type A1 Journal article
Year 2011 Publication Microchemical journal Abbreviated Journal
Volume 99 Issue 2 Pages 383-387
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Two sampling campaigns in suburban places in the north zone of Santa Clara city, Cuba, have been carried out on a weekly base with the use of Radiello passive diffusion tubes in order to monitor the tropospheric ozone (O3) levels in 2010. The first campaign was scheduled from February to April (cold season) and the second one in August and October (warm season), both of them at two sampling sites, i.e., Farm and School of Art Instructors. After aqueous extraction, the samples were analyzed by UVVIS spectrophotometry. A seasonal trend was observed with the maximum O3 concentrations in the cold season and the minimum levels in the warm season. Samples collected during the cold season showed the highest O3 levels. Higher levels were reached at the Farm site with average values of about 58 ± 12 μg/m3, which exceeded the limit of the Cuban Standard 99:1999. In the warm season, the O3 concentrations were similar for both sites, but lower than those observed in the cold season. The overall, seasonal average value was found to be 24 μg/m3. Despite the higher weekly average temperatures in August, the O3 concentrations during this month showed the lowest values of the whole sampling period, which finding is in agreement with that reported by the Meteorological Institute of Cuba. Mathematical models, based on the Cochrane-Orcutt algorithm, were fitted to the acquired data set to explain the change in the tropospheric ozone concentrations under various meteorological conditions during the two campaigns. The correlation coefficients for both the cold and the warm seasons demonstrated a strong correlation, i.e., 0.779 and 0.951, respectively. The high correlation of wind speed in the model from the first sampling campaign explains the sharp decrease in O3 concentrations at the SAI sampling site from the sixth week of sampling.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000295770700034 Publication Date 2011-06-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-265x; 0026-265x 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:93294 Serial 8277
Permanent link to this record
 
 
Author (down) Alejo, D.; Morales, M.C.; de la Torre, J.B.; Grau, R.; Bencs, L.; Van Grieken, R.; van Espen, P.; Sosa, D.; Nuñez, V.
Title Seasonal trends of atmospheric nitrogen dioxide and sulfur dioxide over North Santa Clara, Cuba Type A1 Journal article
Year 2013 Publication Environmental monitoring and assessment Abbreviated Journal
Volume 185 Issue 7 Pages 6023-6033
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Atmospheric nitrogen dioxide (NO2) and sulfur dioxide (SO2) levels were monitored simultaneously by means of Radiello passive samplers at six sites of Santa Clara city, Cuba, in the cold and the warm seasons in 2010. The dissolved ionic forms of NO2 and SO2 as nitrate and sulfite plus sulfate, respectively, were determined by means of ion chromatography. Analysis of NO2 as nitrite was also performed by UVVis spectrophotometry. For NO2, significant t tests show good agreement between the results of IC and UVVis methods. The NO2 and SO2 concentrations peaked in the cold season, while their minimum levels were experienced in the warm season. The pollutant levels do not exceed the maximum allowable limit of the Cuban Standard 39:1999, i.e., 40 μg/m3 and 50 μg/m3 for NO2 and SO2, respectively. The lowest pollutant concentrations obtained in the warm season can be attributed to an increase in their removal via precipitation (scavenging) while to the decreased traffic density and industrial emission during the summer holidays (e.g., July and August).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000319753600053 Publication Date 2012-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1420-2026; 1573-2967 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:107293 Serial 8501
Permanent link to this record
 
 
Author (down) Albrechts, M.; Tsonev, I.; Bogaerts, A.
Title Investigation of O atom kinetics in O2plasma and its afterglow Type A1 Journal Article
Year 2024 Publication Plasma Sources Science and Technology Abbreviated Journal Plasma Sources Sci. Technol.
Volume 33 Issue 4 Pages 045017
Keywords A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001209453500001 Publication Date 2024-04-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access
Notes This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491). Approved Most recent IF: 3.8; 2024 IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:205920 Serial 9125
Permanent link to this record
 
 
Author (down) Albrecht, W.; Goris, B.; Bals, S.; Hutter, E.M.; Vanmaekelbergh, D.; van Huis, M.A.; van Blaaderen, A.
Title Morphological and chemical transformations of single silica-coated CdSe/CdS nanorods upon fs-laser excitation Type A1 Journal article
Year 2017 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 9 Issue 9 Pages 4810-4818
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Radiation-induced modifications of nanostructures are of fundamental interest and constitute a viable out-of-equilibrium approach to the development of novel nanomaterials. Herein, we investigated the structural transformation of silica-coated CdSe/CdS nanorods (NRs) under femtosecond (fs) illumination. By comparing the same nanorods before and after illumination with different fluences we found that the silica-shell did not only enhance the stability of the NRs but that the confinement of the NRs also led to novel morphological and chemical transformations. Whereas uncoated CdSe/CdS nanorods were found to sublimate under such excitations the silica-coated nanorods broke into fragments which deformed towards a more spherical shape. Furthermore, CdS decomposed which led to the formation of metallic Cd, confirmed by high-resolution electron microscopy and energy dispersive X-ray spectrometry (EDX), whereby an epitaxial interface with the remaining CdS lattice was formed. Under electron beam exposure similar transformations were found to take place which we followed in situ.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000398954800022 Publication Date 2017-03-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.367 Times cited 4 Open Access OpenAccess
Notes ; The authors acknowledge financial support from the European Research Council under the European Unions Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. The authors furthermore acknowledge financial support from the European Research Council (ERC Starting Grant 335078-COLOURATOMS and ERC Consolidator Grant 683076 NANO-INSITU). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). This work was supported by the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant to B. G. The authors furthermore thank Dave J. van den Heuvel and Hans C. Gerritsen for use of the Thorlabs powermeter. We furthermore thank Ernest van der Wee for the simulation of the confocal point spread functions. ; ecas_sara Approved Most recent IF: 7.367
Call Number UA @ lucian @ c:irua:142384UA @ admin @ c:irua:142384 Serial 4670
Permanent link to this record
 
 
Author (down) Albrecht, W.; Deng, T.-S.; Goris, B.; van Huis, M.A.; Bals, S.; van Blaaderen, A.
Title Single Particle Deformation and Analysis of Silica-Coated Gold Nanorods before and after Femtosecond Laser Pulse Excitation Type A1 Journal article
Year 2016 Publication Nano letters Abbreviated Journal Nano Lett
Volume 16 Issue 16 Pages 1818-1825
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract We performed single particle deformation experiments on silica-coated gold nanorods under femtosecond (fs) illumination. Changes in the particle shape were analyzed by electron microscopy and associated changes in the plasmon resonance by electron energy loss spectroscopy. Silica-coated rods were found to be more stable compared to uncoated rods but could still be deformed via an intermediate bullet-like shape for silica shell thicknesses of 14 nm. Changes in the size ratio of the rods after fs-illumination resulted in blue-shifting of the longitudinal plasmon resonances. Two-dimensional spatial mapping of the plasmon resonances revealed that the flat side of the bullet-like particles showed a less pronounced longitudinal plasmonic electric field enhancement. These findings were confirmed by finite-difference time-domain (FDTD) simulations. Furthermore, at higher laser fluences size reduction of the particles was found as well as for particles that were not completely deformed yet.
Address Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University , Princetonplein 5, 3584 CC Utrecht, The Netherlands
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000371946300045 Publication Date 2016-02-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 55 Open Access OpenAccess
Notes We thank Dr. Nicolas Gauquelin for his assistance during the EELS measurements and Thomas Atlantzis for the high-resolution images of the gold clusters. We furthermore thank Ernest van der Wee for the simulation of the confocal point spread functions. The authors acknowledge financial support from the European Research Council under the European Unions Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement #291667 HierarSACol and the Foundation of Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). The authors furthermore acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative N. 262348 European Soft Matter Infrastructure, ESMI). This work was supported by the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant to B.G.; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); Approved Most recent IF: 12.712
Call Number c:irua:131924 c:irua:131924 Serial 4016
Permanent link to this record
 
 
Author (down) Alania, M.; Lobato Hoyos, I.P.; Van Aert, S.
Title Frozen lattice and absorptive model for high angle annular dark field scanning transmission electron microscopy : a comparison study in terms of integrated intensity and atomic column position measurement Type A1 Journal article
Year 2018 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 184 Issue A Pages 188-198
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract <script type='text/javascript'>document.write(unpmarked('In this paper, both the frozen lattice (FL) and the absorptive potential (AP) approximation models are compared in terms of the integrated intensity and the precision with which atomic columns can be located from an image acquired using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM). The comparison is made for atoms of Cu, Ag, and Au. The integrated intensity is computed for both an isolated atomic column and an atomic column inside an FCC structure. The precision has been computed using the so-called Cramer-Rao Lower Bound (CRLB), which provides a theoretical lower bound on the variance with which parameters can be estimated. It is shown that the AP model results into accurate measurements for the integrated intensity only for small detector ranges under relatively low angles and for small thicknesses. In terms of the attainable precision, both methods show similar results indicating picometer range precision under realistic experimental conditions. (C) 2017 Elsevier B.V. All rights reserved.'));
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000415650200022 Publication Date 2017-09-12
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 Open Access OpenAccess
Notes ; The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0369.15N, and G.0368.15N). A. Rosenauer is acknowledged for providing the STEMsim program. ; Approved Most recent IF: 2.843
Call Number UA @ lucian @ c:irua:147658 Serial 4877
Permanent link to this record
 
 
Author (down) Alania, M.; De Backer, A.; Lobato, I.; Krause, F.F.; Van Dyck, D.; Rosenauer, A.; Van Aert, S.
Title How precise can atoms of a nanocluster be located in 3D using a tilt series of scanning transmission electron microscopy images? Type A1 Journal article
Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 181 Issue 181 Pages 134-143
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Abstract In this paper, we investigate how precise atoms of a small nanocluster can ultimately be located in three dimensions (3D) from a tilt series of images acquired using annular dark field (ADF) scanning transmission electron microscopy (STEM). Therefore, we derive an expression for the statistical precision with which the 3D atomic position coordinates can be estimated in a quantitative analysis. Evaluating this statistical precision as a function of the microscope settings also allows us to derive the optimal experimental design. In this manner, the optimal angular tilt range, required electron dose, optimal detector angles, and number of projection images can be determined.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000411170800016 Publication Date 2016-12-15
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 3 Open Access OpenAccess
Notes The authors acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative. Reference No. 312483-ESTEEM2. The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0369.15N, G.0368.15N, and WO.010.16N) and a post-doctoral grant to A. De Backer, and from the DFG under contract No. RO-2057/4-2. Approved Most recent IF: 2.843
Call Number EMAT @ emat @ c:irua:144432 Serial 4618
Permanent link to this record
 
 
Author (down) Alania, M.; Altantzis, T.; De Backer, A.; Lobato, I.; Bals, S.; Van Aert, S.
Title Depth sectioning combined with atom-counting in HAADF STEM to retrieve the 3D atomic structure Type A1 Journal article
Year 2016 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 177 Issue 177 Pages 36-42
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Aberration correction in scanning transmission electron microscopy (STEM) has greatly improved the lateral and depth resolution. When using depth sectioning, a technique during which a series of images is recorded at different defocus values, single impurity atoms can be visualised in three dimensions. In this paper, we investigate new possibilities emerging when combining depth sectioning and precise atom-counting in order to reconstruct nanosized particles in three dimensions. Although the depth resolution does not allow one to precisely locate each atom within an atomic column, it will be shown that the depth location of an atomic column as a whole can be measured precisely. In this manner, the morphology of a nanoparticle can be reconstructed in three dimensions. This will be demonstrated using simulations and experimental data of a gold nanorod.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000401219800006 Publication Date 2016-11-09
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 13 Open Access OpenAccess
Notes The authors acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative. Reference No. 312483-ESTEEM2. S. Bals acknowledges funding from the European Research Council (Starting Grant No. COLOURATOMS 335078). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0369.15N and G.0368.15N) and a post-doctoral grant to A. De Backer and T. Altantzis. The authors are grateful to Professor Luis M. Liz-Marzán for providing the sample.; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 2.843
Call Number EMAT @ emat @ c:irua:138015UA @ admin @ c:irua:138015 Serial 4316
Permanent link to this record
 
 
Author (down) Alania, M.
Title Quantification of 3D atomic positions for nanoparticles using scanning transmission electron microscopy: statistical parameter estimation, dose-limited precision and optimal experimental design Type Doctoral thesis
Year 2017 Publication Abbreviated Journal
Volume Issue Pages
Keywords Doctoral thesis; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Antwerpen Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:144014 Serial 4682
Permanent link to this record
 
 
Author (down) Al Masud, M.M.; Moni, N.N.; Azadi, H.; Van Passel, S.
Title Sustainability impacts of tidal river management : towards a conceptual framework Type A1 Journal article
Year 2018 Publication Ecological Indicators Abbreviated Journal Ecol Indic
Volume 85 Issue 85 Pages 451-467
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
Abstract The Southwest Coastal people of Bangladesh have introduced Tidal River Management (TRM) as an environmentally acceptable water resource management practice based on their indigenous knowledge of water logging of low lying coastal land. TRM helps to address problems resulting from different anthropogenic and structural development activities, and it has been successful in helping coastal communities to adapt to climate change and rising sea level vulnerability by forming new land in Tidal Basins. Hence, it is essential to measure sustainability impacts of TRM from the environmental, socio-economic and institutional perspectives. Therefore, firstly, the study identifies sustainability indicators of TRM considering ecosystem services and secondly, develops an inclusive conceptual framework to understand the important impacts of each indicator at various spatial and temporal scales. The conceptual framework is followed by the construction of a Sustainability Index of Tidal River Management (SITRM). It has advantages over the Ramsar Convention framework (2007) and the World Meteorological Organization (WMO) framework (2012) to measure water sustainability as it includes a sustainable model to project future vulnerability of the community, river and Tidal Basin, emphasizing on climate change issues. It also involves trade-offs analysis, livelihood analysis and SWOT (Strengths, Weaknesses, Opportunities and Threats) analysis for a complete impact assessment to enable decision-makers to focus on those services most likely to be of risks and weaknesses or opportunities and strengths for the sustainability of TRM. Moreover, the framework is a useful guide for policymakers in identifying the sustainability impacts of TRM so that they can choose best coping strategies for coastal people to effectively deal with adverse effects of water-logging and undesired climatic events as well as environmental and socio-economic changes in coastal areas.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000430634500046 Publication Date 2017-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1470-160x ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor 3.898 Times cited 7 Open Access
Notes ; ; Approved Most recent IF: 3.898
Call Number UA @ admin @ c:irua:149039 Serial 6254
Permanent link to this record
 
 
Author (down) Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F.
Title Aluminum and lithium sulfur batteries : a review of recent progress and future directions Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 25 Pages 253002
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000655281200001 Publication Date 2021-04-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.649
Call Number UA @ admin @ c:irua:179034 Serial 6971
Permanent link to this record
 
 
Author (down) Akbulut, S.; Van Grieken, R.; Kilic, M.A.; Čevik, U.; Rotondo, G.G.
Title Identification of heavy metal origins related to chemical and morphological soil properties using several non-destructive X-ray analytical methods Type A1 Journal article
Year 2013 Publication Environmental monitoring and assessment Abbreviated Journal
Volume 185 Issue 3 Pages 2377-2394
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Soils are complex mixtures of organic, inorganic materials, and metal compounds from anthropogenic sources. In order to identify the pollution sources, their magnitude and development, several X-ray analytical methods were applied in this study. The concentrations of 16 elements were determined in all the soil samples using energy dispersive X-ray fluorescence spectrometry. Soils of unknown origin were observed by scanning electron microscopy equipped with a Si(Li) X-ray detector using Monte Carlo simulation approach. The mineralogical analyses were carried out using X-ray diffraction spectrometry. Due to the correlations between heavy metals and oxide compounds, the samples were analyzed also by electron probe microanalyzer (EPMA) in order to have information about their oxide contents. On the other hand, soil pH and salinity levels were identified owing to their influence between heavy metal and soil-surface chemistry. Moreover, the geoaccumulation index (I geo) enables the assessment of contamination by comparing current and pre-industrial concentrations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000314033300029 Publication Date 2012-06-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1420-2026; 1573-2967 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:106755 Serial 8052
Permanent link to this record
 
 
Author (down) Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H.
Title Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 29 Pages 16289-16295
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000680445800055 Publication Date 2021-07-19
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 9 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:180455 Serial 6978
Permanent link to this record
 
 
Author (down) 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 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 (down) Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H.
Title Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging Type A1 Journal article
Year 2021 Publication Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science Abbreviated Journal Metall Mater Trans A
Volume 52 Issue Pages 2760-2772
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000644823000001 Publication Date 2021-04-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1073-5623 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.874 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 1.874
Call Number UA @ admin @ c:irua:178222 Serial 6786
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Author (down) Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D.
Title MXenes/graphene heterostructures for Li battery applications : a first principles study Type A1 Journal article
Year 2018 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A
Volume 6 Issue 5 Pages 2337-2345
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this work, we combined the outstanding electrical conductivity, that is essential for battery applications, of graphene with MXene monolayers (M2CX2 where M = Sc, Ti, V and X = OH, O) to explore its potential in Li battery applications. Through first principles calculations, we determined the stable stacking configurations of M2CX2/graphene bilayer heterostructures and their Li atom intercalation by calculating the Li binding energy, diffusion barrier and voltage. We found that: (1) for the ground state stacking, the interlayer binding is strong, yet the interlayer friction is small; (2) Li binds more strongly to the O-terminated monolayer, bilayer and heterostructure MXene systems when compared with the OHterminated MXenes due to the H+ induced repulsion to the Li atoms. The binding energy of Li decreases as the Li concentration increases due to enhanced repulsive interaction between the positively charged Li ions; (3) Ti2CO2/graphene and V2CO2/graphene heterostructures exhibit large Li atom binding energies making them the most promising candidates for battery applications. When fully loaded with Li atoms, the binding energy is -1.43 eV per Li atom and -1.78 eV per Li atom for Ti2CO2/graphene and V2CO2/graphene, respectively. These two heterostructures exhibit a nice compromise between storage capacity and kinetics. For example, the diffusion barrier of Li in Ti2CO2/graphene is around 0.3 eV which is comparable to that of graphite. Additionally, the calculated average voltages are 1.49 V and 1.93 V for Ti2CO2/graphene and V2CO2/graphene structures, respectively; (4) a small change in the in-plane lattice parameters (<1%), interatomic bond lengths and interlayer distances (<0.5 angstrom) proves the stability of the heterostructures against Li intercalation, and the impending phase separation into constituent layers and capacity fading during charge-discharge cycles in real battery applications; (5) as compared to bare M2CX2 bilayers, M2CX2/graphene heterostructures have lower molecular mass, offering high storage capacity; (6) the presence of graphene ensures good electrical conductivity that is essential for battery applications. Given these advantages, Ti2CO2/graphene and V2CO2/graphene heterostructures are predicted to be promising for lithium-ion battery applications.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000423981200049 Publication Date 2018-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.867 Times cited 131 Open Access
Notes ; This work was supported by the bilateral project between the Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from the TUBITAK (Grant No. 115F024 and 116F080). Part of this work was supported by the BAGEP Award of the Science Academy. ; Approved Most recent IF: 8.867
Call Number UA @ lucian @ c:irua:149265UA @ admin @ c:irua:149265 Serial 4945
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Author (down) Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D.
Title In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions Type A1 Journal article
Year 2018 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 29 Issue 29 Pages 295202
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract There is an increasing need to understand interfaces between two-dimensional materials to realize an energy efficient boundary with low contact resistance and small heat dissipation. In this respect, we investigated the impact of charge and substitutional atom doping on the electronic transport properties of the hybrid metallic-semiconducting lateral junctions, formed between metallic (1T and 1T(d)) and semiconducting (1H) phases of MoS2 by means of first-principles and non-equilibrium Green function formalism based calculations. Our results clearly revealed the strong influence of the type of interface and crystallographic orientation of the metallic phase on the transport properties of these systems. The Schottky barrier height, which is the dominant mechanism for contact resistance, was found to be as large as 0.63 eV and 1.19 eV for holes and electrons, respectively. We found that armchair interfaces are more conductive as compared to zigzag termination due to the presence of the metallic Mo zigzag chains that are directed along the transport direction. In order to manipulate these barrier heights we investigated the influence of electron doping of the metallic part (i.e. 1T(d) -MoS2). We observed that the Fermi level of the hybrid system moves towards the conduction band of semiconducting 1H-MoS2 due to filling of 4d-orbital of metallic MoS2, and thus the Schottky barrier for electrons decreases considerably. Besides electron doping, we also investigated the effect of substitutional doping of metallic MoS2 by replacing Mo atoms with either Re or Ta. Due to its valency, Re (Ta) behaves as a donor (acceptor) and reduces the Schottky barrier for electrons (holes). Since Re and Ta based transition metal dichalcogenides crystallize in either the 1T(d) or 1T phase, substitutional doping with these atom favors the stabilization of the 1T(d) phase of MoS2. Co-doping of hybrid structure results in an electronic structure, which facilities easy dissociation of excitons created in the 1H part.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000432823800002 Publication Date 2018-05-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 4 Open Access
Notes ; This work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from TUBITAK (Grant No. 115F024). ; Approved Most recent IF: 3.44
Call Number UA @ lucian @ c:irua:151451UA @ admin @ c:irua:151451 Serial 5029
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Author (down) Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M.
Title Portlandite crystal : bulk, bilayer, and monolayer structures Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue 91 Pages 245413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000356135600007 Publication Date 2015-06-12
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 29 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:126983 Serial 2675
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Author (down) Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title Defect-induced faceted blue phosphorene nanotubes Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 104104
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000361037200006 Publication Date 2015-09-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 24 Open Access
Notes This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, department EWI. Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127837 Serial 4033
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Author (down) Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title A first-principles study of stable few-layer penta-silicene Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 18486-18492
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000379486200077 Publication Date 2016-06-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 42 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:134942 Serial 4132
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Author (down) Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title Intrinsic magnetism in penta-hexa-graphene: A first-principles study Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 15 Pages 155410
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recently, several monolayer carbon allotropes have been proposed. The magnetic properties of these metal-free materials are investigated, and we explore a special type of all carbon system having an intrinsic magnetic ground state. The structure is composed of mixing pentagonal and hexagonal rings of carbon atoms, such that the unit cell consists of eleven atoms, where two C atoms each have an unpaired electron each with a local magnetic moment. The antiferromagnetic (AFM) state has a lower energy than the ferromagnetic (FM) one. However, a strain-driven transition to the FM ground state is possible. The application of strain not only lowers the energy of the FM state but it also induces an energy barrier of about 13 meV/(magnetic atom) to protect the FM state from excitation. Our findings based on first-principles calculations will motivate other works on similar metal-free magnetic monolayer materials and will have an impact on their possible applications in spintronic devices.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000385623700006 Publication Date 2016-10-10
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 3.836 Times cited 13 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:144641 Serial 4665
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Author (down) Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title First-principles study of the stability and edge stress of nitrogen-decorated graphene nanoribbons Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 97 Issue 23 Pages 235436
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Edge functionalization of graphene nanoribbons with nitrogen atoms for various adatom configurations at armchair and zigzag edges are investigated. We provide comprehensive information on the electronic and magnetic properties and investigate the stability of the various systems. Two types of rippling of the nanoribbons, namely edge and bulk rippling depending on the sign of edge stress induced at the edge, are found. They are found to play the decisive role for the stability of the structures. We also propose a type of edge decoration in which every third nitrogen adatom at the zigzag edges is replaced by an oxygen atom. In this way, the electron count is compatible with a full aromatic structure, leading to additional stability and a disappearance of magnetism that is usually associated with zigzag nanoribbons.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000436192300006 Publication Date 2018-06-25
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 3.836 Times cited 1 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:152478UA @ admin @ c:irua:152478 Serial 5104
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Author (down) Aierken, Y.; Çakır, D.; Sevik, C.; Peeters, F.M.
Title Thermal properties of black and blue phosphorenes from a first-principles quasiharmonic approach Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 081408
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Different allotropes of phosphorene are possible of which black and blue phosphorus are the most stable. While blue phosphorus has isotropic properties, black phosphorus is strongly anisotropic in its electronic and optical properties due to its anisotropic crystal structure. In this work, we systematically investigated the lattice thermal properties of black and blue phosphorene by using first-principles calculations based on the quasiharmonic approximation approach. Similar to the optoelectronic and electronic properties, we predict that black phosphorene has highly anisotropic thermal properties, in contrast to the blue phase. The linear thermal expansion coefficients along the zigzag and armchair direction differ up to 20% in black phosphorene. The armchair direction of black phosphorene is more expandable as compared to the zigzag direction and the biaxial expansion of blue phosphorene under finite temperature. Our comparative analysis reveals that the inclusion of finite-temperature effects makes the blue phase thermodynamically more stable over the black phase above 135 K.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000359860700005 Publication Date 2015-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 124 Open Access
Notes This work was supported by the Flemish Science Founda- tion (FWO-Vl) and the Methusalem foundation of the Flem- ish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Comput- ing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C.S. acknowledges the support from Anadolu University (BAP-1407F335), and Turkish Academy of Sciences (TUBA-GEBIP). Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127754 Serial 4034
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Author (down) Aierken, Y.; Çakir, D.; Peeters, F.M.
Title Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 14434-14441
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000378102700036 Publication Date 2016-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 24 Open Access
Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:134628 Serial 4250
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Author (down) Ahmadkhani, S.; Alihosseini, M.; Ghasemi, S.; Ahmadabadi, I.; Hassani, N.; Peeters, F.M.; Neek-Amal, M.
Title Multiband flattening and linear Dirac band structure in graphene with impurities Type A1 Journal article
Year 2023 Publication Physical review B Abbreviated Journal
Volume 107 Issue 7 Pages 075401-75408
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Flat bands in the energy spectrum have attracted a lot of attention in recent years because of their unique properties and promising applications. Special arrangement of impurities on monolayer graphene are proposed to generate multiflat bands in the electronic band structure. In addition to the single midgap states in the spectrum of graphene with low hydrogen density, we found closely spaced bands around the Fermi level with increasing impurity density, which are similar to discrete lines in the spectrum of quantum dots, as well as the unusual Landau-level energy spectrum of graphene in the presence of a strong magnetic field. The presence of flat bands crucially depends on whether or not there are odd or even electrons of H(F) atoms bound to graphene. Interestingly, we found that a fully hydrogenated (fluoridated) of a hexagon of graphene sheet with six hydrogen (fluorine) atoms sitting on top and bottom in consecutive order exhibits Dirac cones in the electronic band structure with a 20% smaller Fermi velocity as compared to the pristine graphene. Functionalizing graphene introduces various C-C bond lengths resulting in nonuniform strains. Such a nonuniform strain may induce a giant pseudomagnetic field in the system, resulting in quantum Hall effect.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000994364500006 Publication Date 2023-02-02
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
Impact Factor 3.7 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 3.7; 2023 IF: 3.836
Call Number UA @ admin @ c:irua:197431 Serial 8822
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Author (down) Agrawal, S.; Weissbrodt, D.G.; Annavajhala, M.; Jensen, M.M.; Arroyo, J.M.C.; Wells, G.; Chandran, K.; Vlaeminck, S.E.; Terada, A.; Smets, B.F.; Lackner, S.
Title Time to act–assessing variations in qPCR analyses in biological nitrogen removal with examples from partial nitritation/anammox systems Type A1 Journal article
Year 2021 Publication Water Research Abbreviated Journal Water Res
Volume 190 Issue Pages 116604
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Quantitative PCR (qPCR) is broadly used as the gold standard to quantify microbial community fractions in environmental microbiology and biotechnology. Benchmarking efforts to ensure the comparability of qPCR data for environmental bioprocesses are still scarce. Also, for partial nitritation/anammox (PN/A) systems systematic investigations are still missing, rendering meta-analysis of reported trends and generic insights potentially precarious. We report a baseline investigation of the variability of qPCR-based analyses for microbial communities applied to PN/A systems. Round-robin testing was performed for three PN/A biomass samples in six laboratories, using the respective in-house DNA extraction and qPCR protocols. The concentration of extracted DNA was significantly different between labs, ranged between 2.7 and 328 ng mg−1 wet biomass. The variability among the qPCR abundance data of different labs was very high (1−7 log fold) but differed for different target microbial guilds. DNA extraction caused maximum variation (3–7 log fold), followed by the primers (1–3 log fold). These insights will guide environmental scientists and engineers as well as treatment plant operators in the interpretation of qPCR data.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000632807700001 Publication Date 2020-11-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0043-1354; 1879-2448 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.942 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 6.942
Call Number UA @ admin @ c:irua:173838 Serial 8672
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Author (down) Aghaei, M.; Lindner, H.; Bogaerts, A.
Title Effect of a mass spectrometer interface on inductively coupled plasma characteristics : a computational study Type A1 Journal article
Year 2012 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 27 Issue 4 Pages 604-610
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract An inductively coupled plasma connected to a mass spectrometer interface (sampling cone) is computationally investigated. Typical plasma characteristics, such as gas flow velocity, plasma temperature and electron density, are calculated in two dimensions (cylindrical symmetry) and compared with and without a mass spectrometer sampling interface. The results obtained from our model compare favorably with experimental data reported in the literature. A dramatic increase in the plasma velocity is reported in the region close to the interface. Furthermore, a cooled metal interface lowers the plasma temperature and electron density on the axial channel very close to the sampling cone but the corresponding values in the off axial regions are increased. Therefore, the effect of the interface strongly depends on the measurement position. It is shown that even a small shift from the actual position of the sampler leads to a considerable change of the results.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000301496700005 Publication Date 2012-02-22
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; 2012 IF: 3.155
Call Number UA @ lucian @ c:irua:97386 Serial 791
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Author (down) Aghaei, M.; Lindner, H.; Bogaerts, A.
Title The effect of the sampling cone position and diameter on the gas flow dynamics in an ICP Type A1 Journal article
Year 2013 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 28 Issue 9 Pages 1485-1492
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract An inductively coupled plasma, connected to a sampling cone of a mass spectrometer, is computationally investigated. The effects of the sampler orifice diameter (ranging from 1 to 2 mm) and distance of the sampler cone from the load coil (ranging from 7 to 17 mm) are studied. An increase in sampler orifice diameter leads to a higher central plasma temperature at the place of the sampler, as well as more efficient gas transfer through the sampler, by reducing the interaction of the plasma gas with the sampling cone. However, the flow velocity at the sampler position is found to be independent of the sampler orifice diameter. Moreover, by changing the sampler orifice diameter, we can control whether only the central gas or also the auxiliary gas can exit through the sampler. Finally, with the increasing distance of the sampler from the load coil, the plasma temperature at the place of the sampler decreases slightly, which might also have consequences for the ion generation and transport through the sampling cone.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000322922300016 Publication Date 2013-06-26
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 14 Open Access
Notes Approved Most recent IF: 3.379; 2013 IF: 3.396
Call Number UA @ lucian @ c:irua:109204 Serial 848
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Author (down) Aghaei, M.; Lindner, H.; Bogaerts, A.
Title Optimization of operating parameters for inductively coupled plasma mass spectrometry : a computational study Type A1 Journal article
Year 2012 Publication Spectrochimica acta: part B : atomic spectroscopy Abbreviated Journal Spectrochim Acta B
Volume 76 Issue Pages 56-64
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract An inductively coupled plasma, connected to a mass spectrometer interface, is computationally investigated. The effect of pressure behind the sampler, injector gas flow rate, auxiliary gas flow rate, and applied power is studied. There seems to be an optimum range of injector gas flow rate for each setup which guaranties the presence and also a proper length of the central channel in the torch. Moreover, our modeling results show that for any specific purpose, it is possible to control that either only the central gas flow passes through the sampler orifice or that it is accompanied by the auxiliary gas flow. It was also found that depending on geometry, the variation of outgoing gas flow rate is much less than the variation of the injector gas flow rate and this causes a slightly higher pressure inside the torch. The general effect of increasing the applied power is a rise in the plasma temperature, which results in a higher ionization in the coil region. However, the negative effect is reducing the length of the cool central channel which is important to transfer the sample substances to the sampler. Using a proper applied power can enhance the efficiency of the system. Indeed, by changing the gas path lines, the power can control which flow (i.e., only from injector gas or also from the auxiliary gas) goes to the sampler orifice. Finally, as also reported from experiments in literature, the pressure behind the sampler has no dramatic effect on the plasma characteristics.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000311008600008 Publication Date 2012-06-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0584-8547; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.241 Times cited 18 Open Access
Notes Approved Most recent IF: 3.241; 2012 IF: 3.141
Call Number UA @ lucian @ c:irua:101356 Serial 2488
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