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Author Reynaud, M.; Rousse, G.; Abakumov, A.M.; Sougrati, M.T.; Van Tendeloo, G.; Chotard, J.-N.; Tarascon, J.-M.
Title Design of new electrode materials for Li-ion and Na-ion batteries from the bloedite mineral Na2Mg(SO4)2\cdot4H2O Type A1 Journal article
Year 2014 Publication Journal of materials chemistry A : materials for energy and sustainability Abbreviated Journal J Mater Chem A
Volume 2 Issue 8 Pages 2671-2680
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) Mineralogy offers a large database to search for Li- or Na-based compounds having suitable structural features for acting as electrode materials, LiFePO4 being one example. Here we further explore this avenue and report on the electrochemical properties of the bloedite type compounds Na2M(SO4)(2)center dot 4H(2)O (M = Mg, Fe, Co, Ni, Zn) and their dehydrated phases Na2M(SO4)(2) (M = Fe, Co), whose structures have been solved via complementary synchrotron X-ray diffraction, neutron powder diffraction and transmission electron microscopy. Among these compounds, the hydrated and anhydrous iron-based phases show electrochemical activity with the reversible release/uptake of 1 Na+ or 1 Li+ at high voltages of similar to 3.3 V vs. Na+/Na-0 and similar to 3.6 V vs. Li+/Li-0, respectively. Although the reversible capacities remain lower than 100 mA h g(-1), we hope this work will stress further the importance of mineralogy as a source of inspiration for designing eco-efficient electrode materials.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000331247500031 Publication Date 2013-11-22
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 56 Open Access
Notes Approved Most recent IF: 8.867; 2014 IF: 7.443
Call Number UA @ lucian @ c:irua:115807 Serial 659
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Author Voordeckers, D.; Lauriks, T.; Baetens, D.; Ysebaert, T.; Denys, S.; Billen, P.; Tytgat, T.; Van Acker, M.
Title Numerical study on the impact of traffic lane adjustments and low boundary walls on pedestrian exposure to NO2 in street canyons Type A1 Journal article
Year 2023 Publication Landscape and urban planning Abbreviated Journal
Volume 243 Issue Pages 104974-13
Keywords A1 Journal article; Economics; Law; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Abstract (up) Mitigating the adverse effects of air pollution, especially on human health, is one of the greater contemporary challenges for cities. Street canyons have herein been identified as bottleneck areas in urbanized environments. Focusing on the necessity of fast-response interventions, strategies to control source-receptor pathways (e.g. implementing low boundary walls (LBWs)) are gaining interest. A potential strategy which is greatly overlooked is the adjustment (reduction or displacement) of traffic lanes in order to increase the distance between source (traffic) and recipient (pedestrians). Within our study, computation fluid dynamics (CFD) is used to simulate the impact of alternations to traffic lanes (whether or not combined with LBWs) on the pedestrian exposure to NO2 for a specific case-study (Belgie center dot lei, Antwerp) under two prevailing wind directions. The average differences in NO2 concentrations for the entire pedestrian area ranged between +1.0 % to-3.6 %. On specific locations, reduction up to-8.0 % were reached. In case of perpendicular winds, a lateral displacement of all traffic lanes towards the windward facade including LBWs was found most beneficial to reduce pedestrian exposure. LBWs also showed to be efficient in reducing potential adverse effects of lane displacement under less frequent wind directions.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001134403700001 Publication Date 2023-12-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-2046 ISBN Additional Links UA library record; WoS full record
Impact Factor 9.1 Times cited Open Access
Notes Approved Most recent IF: 9.1; 2023 IF: 4.563
Call Number UA @ admin @ c:irua:201400 Serial 9065
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Author Ranjbari, E.; Hadjmohammadi, M.R.; Kiekens, F.; De Wael, K.
Title Mixed hemi/ad-micelle sodium dodecyl sulfate-coated magnetic iron oxide nanoparticles for the efficient removal and trace determination of rhodamine-B and rhodamine-6G Type A1 Journal article
Year 2015 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 87 Issue 15 Pages 7894-7901
Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (up) Mixed hemi/ad-micelle sodium dodecyl sulfate (SDS)-coated magnetic iron oxide nanoparticles (MHAMS-MIONPs) were used as an efficient adsorbent for both removal and preconcentration of two important carcinogenic xanthine dyes named rhodamine-B (RB) and rhodamine-6G (RG). To gain insight in the configuration of SDS molecules on the surface of MIONPs, zeta potential measurements were performed in different [SDS]/[MIONP] ratios. Zeta potential data indicated that mixed hemi/ad-micelle MHAM was formed in [SDS]/[MIONP] ratios over the range of 1.1 to 7.3. Parameters affecting the adsorption of dyes were optimized as removal efficiency by one variable at-a-time and response surface methodology; the obtained removal efficiencies were ∼100%. Adsorption kinetic and equilibrium studies, under the optimum condition (pH = 2; amount of MIONPs = 87.15 mg; [SDS]/[MIONP] ratio = 2.9), showed that adsorption of both dyes are based on the pseudo-second-order and the Langmuir isotherm models, respectively. The maximum adsorption capacities for RB and RG were 385 and 323 mg g1, respectively. MHAMS-MIONPs were also applied for extraction of RB and RG. Under optimum conditions (pH = 2; amount of damped MHAMS-MIONPs = 90 mg; eluent solvent volume = 2.6 mL of 3% acetic acid in acetonitrile), extraction recoveries for 0.5 mg L1 of RB and RG were 98% and 99%, with preconcentration factors of 327 and 330, respectively. Limit of detection obtained for rhodamine dyes were <0.7 ng mL1. Finally, MHAMS-MIONPs were successfully applied for both removal and trace determination of RB and RG in environmental and wastewater samples.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000359277900056 Publication Date 2015-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700; 5206-882x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 36 Open Access
Notes ; ; Approved Most recent IF: 6.32; 2015 IF: 5.636
Call Number UA @ admin @ c:irua:126583 Serial 5730
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Author Roy, P.; Torun, E.; de Groot, R.A.
Title Effect of doping and elastic properties in (Mn,Fe)2(Si,P) Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 93 Issue 93 Pages 094110
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) Mixed magnetism (the coexistence of strong and weak magnetism in one material) is regarded as the origin of the giant magnetocaloric effect (GMCE). A good example is (Mn,Fe)(2)(Si,P), which is established as one of the best magnetocaloric materials available. Tuning the material properties are essential for optimizing its performance, and a straightforward way to do that is by doping. In this article, an ab initio electronic structure method was used to calculate the structure and magnetic properties of 3d-transition-metal-doped (Mn,Fe)(2)(Si,P) materials for magnetocaloric applications (transition metals are Cr, Co, Mn, Ni, Cu). For a steady performance, the material should be mechanically stable. A detailed analysis of the elastic constants shows that the mechanical stability of the (Mn,Fe)(2)(Si,P) system increases significantly by doping with boron without affecting the magnetic properties. Insights of the influence of doping enable future studies to understand and predict bettermagnetocaloric materials.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000372712100001 Publication Date 2016-03-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950;2469-9969; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 9 Open Access
Notes ; This work is part of an Industrial Partnership Programme (IPP I28) of Fundamenteel Onderzoek der Materie (FOM) (The Netherlands) and co-financed by BASF New Business. The authors would like to thank Phuong Thao Nguyen and Dr. Gilles A. de Wijs for very useful discussions. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:133192 Serial 4164
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Author Cerruti, M.; Stevens, B.; Ebrahimi, S.; Alloul, A.; Vlaeminck, S.E.; Weissbrodt, D.G.
Title Enrichment and aggregation of purple non-sulfur bacteria in a mixed-culture sequencing-batch photobioreactor for biological nutrient removal from wastewater Type A1 Journal article
Year 2020 Publication Frontiers in Bioengineering and Biotechnology Abbreviated Journal
Volume 8 Issue Pages 557234
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (up) Mixed-culture biotechnologies are widely used to capture nutrients from wastewater. Purple non-sulfur bacteria (PNSB), a guild of anoxygenic photomixotrophic organisms, rise interest for their ability to directly assimilate nutrients in the biomass. One challenge targets the aggregation and accumulation of PNSB biomass to separate it from the treated water. Our aim was to enrich and produce a concentrated, fast-settling PNSB biomass with high nutrient removal capacity in a 1.5-L, stirred-tank, anaerobic sequencing-batch photobioreactor (SBR). PNSB were rapidly enriched after inoculation with activated sludge at 0.1 gVSS L–1 in a first batch of 24 h under continuous irradiance of infrared (IR) light (>700 nm) at 375 W m–2, with Rhodobacter reaching 54% of amplicon sequencing read counts. SBR operations with decreasing hydraulic retention times (48 to 16 h, i.e., 1–3 cycles d–1) and increasing volumetric organic loading rates (0.2–1.3 kg COD d–1 m–3) stimulated biomass aggregation, settling, and accumulation in the system, reaching as high as 3.8 g VSS L–1. The sludge retention time (SRT) increased freely from 2.5 to 11 days. Acetate, ammonium, and orthophosphate were removed up to 96% at a rate of 1.1 kg COD d–1 m–3, 77% at 113 g N d–1 m–3, and 73% at 15 g P d–1 m–3, respectively, with COD:N:P assimilation ratio of 100:6.7:0.9 m/m/m. SBR regime shifts sequentially selected for Rhodobacter (90%) under shorter SRT and non-limiting concentration of acetate during reaction phases, for Rhodopseudomonas (70%) under longer SRT and acetate limitation during reaction, and Blastochloris (10%) under higher biomass concentrations, underlying competition for substrate and photons in the PNSB guild. With SBR operations we produced a fast-settling biomass, highly (>90%) enriched in PNSB. A high nutrient removal was achieved by biomass assimilation, reaching the European nutrient discharge limits. We opened further insights on the microbial ecology of PNSB-based processes for water resource recovery.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000603626100001 Publication Date 2021-06-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2296-4185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited Open Access
Notes Approved Most recent IF: 5.7; 2020 IF: NA
Call Number UA @ admin @ c:irua:174085 Serial 7921
Permanent link to this record
 
 
Author Yang, C.-Q.; Yin, Z.-W.; Li, W.; Cui, W.-J.; Zhou, X.-G.; Wang, L.-D.; Zhi, R.; Xu, Y.-Y.; Tao, Z.-W.; Sang, X.; Cheng, Y.-B.; Van Tendeloo, G.; Hu, Z.-Y.; Su, B.-L.
Title Atomically deciphering the phase segregation in mixed halide perovskite Type A1 Journal article
Year 2024 Publication Advanced functional materials Abbreviated Journal
Volume Issue Pages 1-10
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) Mixed-halide perovskites show promising applications in tandem solar cells owing to their adjustable bandgap. One major obstacle to their commercialization is halide phase segregation, which results in large open-circuit voltage deficiency and J-V hysteresis. However, the ambiguous interplay between structural origin and phase segregation often results in aimless and unspecific optimization strategies for the device's performance and stability. An atomic scale is directly figured out the abundant Ruddlesden-Popper anti-phase boundaries (RP-APBs) within a CsPbIBr2 polycrystalline film and revealed that phase segregation predominantly occurs at RP-APB-enriched interfaces due to the defect-mediated lattice strain. By compensating their structural lead halide, such RP-APBs are eliminated, and the decreasing of strain can be observed, resulting in the suppression of halide phase segregation. The present work provides the deciphering to precisely regulate the perovskite atomic structure for achieving photo-stable mixed halide wide-bandgap perovskites of high-efficiency tandem solar cell commercial applications. The phase segregation in mixed halide perovskite film predominantly occurs at Ruddlesden-Popper anti-phase boundaries (RP-APBs)-enriched interfaces due to the defect-mediated lattice strain. The RP-APBs defects can be eliminated by compensating for their structural lead halide deficiency, resulting in the suppression of halide phase segregation. image
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001200673300001 Publication Date 2024-04-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1616-301x ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205509 Serial 9134
Permanent link to this record
 
 
Author Gengler, R.Y.N.; Toma, L.M.; Pardo, E.; Lloret, F.; Ke, X.; Van Tendeloo, G.; Gournis, D.; Rudolf, P.
Title Prussian blue analogues of reduced dimensionality Type A1 Journal article
Year 2012 Publication Small Abbreviated Journal Small
Volume 8 Issue 16 Pages 2532-2540
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) Mixed-valence polycyanides (Prussian Blue analogues) possess a rich palette of properties spanning from room-temperature ferromagnetism to zero thermal expansion, which can be tuned by chemical modifications or the application of external stimuli (temperature, pressure, light irradiation). While molecule-based materials can combine physical and chemical properties associated with molecular-scale building blocks, their successful integration into real devices depends primarily on higher-order properties such as crystal size, shape, morphology, and organization. Herein a study of a new reduced-dimensionality system based on Prussian Blue analogues (PBAs) is presented. The system is built up by means of a modified Langmuir-Blodgett technique, where the PBA is synthesized from precursors in a self-limited reaction on a clay mineral surface. The focus of this work is understanding the magnetic properties of the PBAs in different periodic, low-dimensional arrangements, and the influence of the “on surface” synthesis on the final properties and dimensionality of the system.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000307390300012 Publication Date 2012-07-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1613-6810; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.643 Times cited 17 Open Access
Notes Approved Most recent IF: 8.643; 2012 IF: 7.823
Call Number UA @ lucian @ c:irua:101104 Serial 2736
Permanent link to this record
 
 
Author Li, M.R.; Croft, M.; Stephens, P.W.; Ye, M.; Vanderbilt, D.; Retuerto, M.; Deng, Z.; Grams, C.P.; Hemberger, J.; Hadermann, J.; Li, W.M.; Jin, C.Q.; Saouma, F.O.; Jang, J.I.; Akamatsu, H.; Gopalan, V.; Walker, D.; Greenblatt, M.;
Title Mn2FeWO6 : a new Ni3TeO6-type polar and magnetic oxide Type A1 Journal article
Year 2015 Publication Advanced materials Abbreviated Journal Adv Mater
Volume 27 Issue 27 Pages 2177-2181
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) Mn22+Fe2+W6+O6, a new polar magnetic phase, adopts the corundum-derived Ni3TeO6-type structure with large spontaneous polarization (P-S) of 67.8 mu C cm-2, complex antiferromagnetic order below approximate to 75 K, and field-induced first-order transition to a ferrimagnetic phase below approximate to 30 K. First-principles calculations predict a ferrimagnetic (udu) ground state, optimal switching path along the c-axis, and transition to a lower energy udu-udd magnetic double cell.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000352548900004 Publication Date 2015-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0935-9648; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 19.791 Times cited 32 Open Access
Notes Approved Most recent IF: 19.791; 2015 IF: 17.493
Call Number c:irua:126002 Serial 3545
Permanent link to this record
 
 
Author Gielis, J.; Ricci, P.E.; Tavkhelidze, I.
Title The Möbius phenomenon in Generalized Möbius-Listing surfaces and bodies, and Arnold's Cat phenomenon Type A1 Journal article
Year 2021 Publication Advanced Studies : Euro-Tbilisi Mathematical Journal Abbreviated Journal
Volume 14 Issue 4 Pages 17-35
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract (up) Möbius bands have been studied extensively, mainly in topology. Generalized Möbius-Listing surfaces and bodies providing a full geometrical generalization, is a quite new field, motivated originally by solutions of boundary value problems. Analogous to cutting of the original Möbius band, for this class of surfaces and bodies, results have been obtained when cutting such bodies or surfaces. In general, cutting leads to interlinked and intertwined different surfaces or bodies, resulting in very complex systems. However, under certain conditions, the result of cutting can be a single surface or body, which reduces complexity considerably. Our research is motivated by this reduction of complexity. In the study of cutting Generalized Möbius-Listing bodies with polygons as cross section, the conditions under which a single body results, displaying the Möbius phenomenon of a one-sided body, have been determined for even and odd polygons. These conditions are based on congruence and rotational symmetry of the resulting cross sections after cutting, and on the knife cutting the origin. The Möbius phenomenon is important, since the process of cutting (or separation of zones in a GML body in general) then results in a single body, not in different, intertwined domains. In all previous works it was assumed that the cross section of the GML bodies is constant, but the main result of this paper is that it is sufficient that only one cross section on the whole GML structure meets the conditions for the Möbius phenomenon to occur. Several examples are given to illustrate this.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000774655100002 Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access OpenAccess
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:183081 Serial 8258
Permanent link to this record
 
 
Author Tinck, S.; Bogaerts, A.
Title Modeling SiH4/O2/Ar inductively coupled plasmas used for filling of microtrenches in shallow trench isolation (STI) Type A1 Journal article
Year 2012 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 9 Issue 5 Pages 522-539
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Modeling results are presented to gain a better insight in the properties of a SiH4/O2/Ar inductively coupled plasma (ICP) and how it interacts with a silicon substrate (wafer), as applied in the microelectronics industry for the fabrication of electronic devices. The SiH4/O2/Ar ICP is used for the filling of microtrenches with isolating material (SiO2), as applied in shallow trench isolation (STI). In this article, a detailed reaction set that describes the plasma chemistry of SiH4/O2/Ar discharges as well as surface processes, such as sputtering, oxidation, and deposition, is presented. Results are presented on the plasma properties during the plasma enhanced chemical vapor deposition process (PECVD) for different gas ratios, as well as on the shape of the filled trenches and the surface compositions of the deposited layers. For the operating conditions under study it is found that the most important species accounting for deposition are SiH2, SiH3O, SiH3 and SiH2O, while SiH+2, SiH+3, O+2 and Ar+ are the dominant species for sputtering of the surface. By diluting the precursor gas (SiH4) in the mixture, the deposition rate versus sputtering rate can be controlled for a desired trench filling process. From the calculation results it is clear that a high deposition rate will result in undesired void formation during the trench filling, while a small deposition rate will result in undesired trench bottom and mask damage by sputtering. By varying the SiH4/O2 ratio, the chemical composition of the deposited layer will be influenced. However, even at the highest SiH4/O2 ratio investigated (i.e., 3.2:1; low oxygen content), the bulk deposited layer consists mainly of SiO2, suggesting that low-volatile silane species deposit first and subsequently become oxidized instead of being oxidized first in the plasma before deposition. Finally, it was found that the top surface of the deposited layer contained less oxygen due to preferential sputtering of O atoms, making the top layer more Si-rich. However, this effect is negligible at a SiH4/O2 ratio of 2:1 or lower.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000303858100010 Publication Date 2012-03-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 5 Open Access
Notes Approved Most recent IF: 2.846; 2012 IF: 3.730
Call Number UA @ lucian @ c:irua:99127 Serial 2142
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Author Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 36 Pages 15091-15097
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000323520600029 Publication Date 2013-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 3 Open Access
Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This 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 and the Universiteit Antwerpen. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:110793 Serial 3130
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Author Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C.
Title Multi-level molecular modelling for plasma medicine Type A1 Journal article
Year 2016 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 49 Issue 49 Pages 054002
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000368944100003 Publication Date 2015-12-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 11 Open Access
Notes This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out in part using the Turing HPC infrastructure of 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 Universiteit Antwerpen. Approved Most recent IF: 2.588
Call Number c:irua:131571 Serial 3985
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Author De Henau, S.; Tilleman, L.; Vangheel, M.; Luyckx, E.; Trashin, S.; Pauwels, M.; Germani, F.; Vlaeminck, C.; Vanfleteren, J.R.; Bert, W.; Pesce, A.; Nardini, M.; Bolognesi, M.; De Wael, K.; Moens, L.; Dewilde, S.; Braeckman, B.P.
Title A redox signalling globin is essential for reproduction in Caenorhabditis elegans Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue Pages 8782
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract (up) Moderate levels of reactive oxygen species (ROS) are now recognized as redox signalling molecules. However, thus far, only mitochondria and NADPH oxidases have been identified as cellular sources of ROS in signalling. Here we identify a globin (GLB-12) that produces superoxide, a type of ROS, which serves as an essential signal for reproduction in C. elegans. We find that GLB-12 has an important role in the regulation of multiple aspects in germline development, including germ cell apoptosis. We further describe how GLB-12 displays specific molecular, biochemical and structural properties that allow this globin to act as a superoxide generator. In addition, both an intra- and extracellular superoxide dismutase act as key partners of GLB-12 to create a transmembrane redox signal. Our results show that a globin can function as a driving factor in redox signalling, and how this signal is regulated at the subcellular level by multiple control layers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000367577100002 Publication Date 2015-12-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 20 Open Access
Notes ; We thank Dr K. Matsumoto and Dr T. Mizuno for kindly providing the mek-1(ks54) sek-1(km4) double mutant, the antibody anti-PMK-1 and technical advice on antibody use; Dr D. Kim for kindly providing the pDK177 RNAi strain; Dr M. Ubbink and Dr Q. Bashir for providing CCP; Dr K. Oegema and the OD lab for sharing technical expertise; M. Couvreur for assistance in generating transgenic lines; and Dr T. Dansen for the final support. Some strains were provided by the CGC, which is funded by the NIH Office of Research Infrastructure Programs (P40 OD010440). S.D.H. and F.G. are PhD fellows of the Fund for Scientific Research (FWO). Financial support to S.D. and L.M. was provided by the University of Antwerp (BOF UA TOP 2006), to K.D.W., S.D. and S.T. by the University of Antwerp (BOF-GOA) and to S.D., L.M., B.P.B., by FWO project G.0247.09. ; Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number UA @ admin @ c:irua:129310 Serial 5809
Permanent link to this record
 
 
Author Bals, S.; Goris, B.; Altantzis, T.; Heidari, H.; Van Aert, S.; Van Tendeloo, G.
Title Seeing and measuring in 3D with electrons Type A1 Journal article
Year 2014 Publication Comptes rendus : physique Abbreviated Journal Cr Phys
Volume 15 Issue 2-3 Pages 140-150
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Modern TEM enables the investigation of nanostructures at the atomic scale. However, TEM images are only two-dimensional (2D) projections of a three-dimensional (3D) object. Electron tomography can overcome this limitation. The technique is increasingly focused towards quantitative measurements and reaching atomic resolution in 3D has been the ultimate goal for many years. Therefore, one needs to optimize the acquisition of the data, the 3D reconstruction techniques as well as the quantification methods. Here, we will review a broad range of methodologies and examples. Finally, we will provide an outlook and will describe future challenges in the field of electron tomography.
Address
Corporate Author Thesis
Publisher Place of Publication Paris Editor
Language Wos 000334013600005 Publication Date 2014-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1631-0705; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.048 Times cited 15 Open Access OpenAccess
Notes (FWO;Belgium); European Research Council under the 7th Framework Program (FP7); ERC grant No.246791 – COUNTATOMS; ERC grant No.335078 – COLOURATOMS; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 2.048; 2014 IF: 2.035
Call Number UA @ lucian @ c:irua:113855 Serial 2960
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Author Nayuk, R.; Zacher, D.; Schweins, R.; Wiktor, C.; Fischer, R.A.; Van Tendeloo, G.; Huber, K.
Title Modulated formation of MOF-5 nanoparticles : a SANS analysis Type A1 Journal article
Year 2012 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 116 Issue 10 Pages 6127-6135
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) MOF-5 nanoparticles were prepared by mixing a solution of [Zn4O(C6H5COO)(6)] with a solution of benzene-1,4-dicarboxylic acid in DMF at ambient conditions. The former species mimics as a secondary building unit (SBU), and the latter acts as linker. Mixing of the two solutions induced the formation of MOF-5 nanoparticles in dilute suspension. The applied conditions were identified as suitable for a closer investigation of the particle formation process by combined light and small angle neutron scattering (SANS). Scattering analysis revealed a significant impact of the molar ratio of the two components in the reaction mixture. Excessive use of the building unit slowed down the process. A similar effect was observed upon addition of 4n-decylbenzoic acid, which is supposed to act as a modulator. The formation mechanism leads to initial intermediates, which turn into cubelike nanoparticles with a diameter of about 60-80 nm. This initial stage is followed by an extended formation period, where nucleation proceeds over hours, leading to an increasing number of nanoparticles with the same final size of 60-80 nm.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000301509600020 Publication Date 2012-02-16
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 24 Open Access
Notes Approved Most recent IF: 4.536; 2012 IF: 4.814
Call Number UA @ lucian @ c:irua:97789 Serial 2163
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Author Prabhakara, V.; Jannis, D.; Béché, A.; Bender, H.; Verbeeck, J.
Title Strain measurement in semiconductor FinFET devices using a novel moiré demodulation technique Type A1 Journal article
Year 2019 Publication Semiconductor science and technology Abbreviated Journal Semicond Sci Tech
Volume Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract (up) Moiré fringes are used throughout a wide variety of applications in physics and

engineering to bring out small variations in an underlying lattice by comparing with another reference lattice. This method was recently demonstrated in Scanning Transmission Electron Microscopy imaging to provide local strain measurement in crystals by comparing the crystal lattice with the scanning raster that then serves as the reference. The images obtained in this way contain a beating fringe pattern with a local period that represents the deviation of the lattice from the reference. In order to obtain the actual strain value, a region containing a full period of the fringe is required, which results in a compromise between strain sensitivity and spatial resolution. In this paper we propose an advanced setup making use of an optimised scanning pattern and a novel phase stepping demodulation scheme. We demonstrate the novel method on a series of 16 nm Si-Ge semiconductor FinFET devices in which strain plays a crucial role in modulating the charge carrier mobility. The obtained results are compared with both Nano-beam diffraction and the recently proposed Bessel beam diffraction technique. The setup provides a much improved spatial resolution over conventional moiré imaging in STEM while at the same time being fast and requiring no specialised diffraction camera as opposed to the diffraction techniques we compare to.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537721200002 Publication Date 2019-11-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0268-1242 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.305 Times cited 8 Open Access
Notes The Qu-Ant-EM microscope and the direct electron detector used in the diffraction experiments was partly funded by the Hercules fund from the Flemish Government. This project has received funding from the GOA project “Solarpaint” of the University of Antwerp. We would also like to thank Dr. Thomas Nuytten and Prof. Dr. Wilfried Vandervorst from IMEC, Leuven for their continuous support and collaboration with the project. Approved Most recent IF: 2.305
Call Number EMAT @ emat @c:irua:165794 Serial 5445
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Author Neek-Amal, M.; Peeters, F.M.
Title Graphene on hexagonal lattice substrate : stress and pseudo-magnetic field Type A1 Journal article
Year 2014 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 104 Issue 17 Pages 173106
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) Moire patterns in the pseudo-magnetic field and in the strain profile of graphene (GE) when put on top of a hexagonal lattice substrate are predicted from elasticity theory. The van der Waals interaction between GE and the substrate induces out-of-plane deformations in graphene which results in a strain field, and consequently in a pseudo-magnetic field. When the misorientation angle is about 0.5 degrees, a three-fold symmetric strain field is realized that results in a pseudo-magnetic field very similar to the one proposed by F. Guinea, M. I. Katsnelson, and A. K. Geim [Nature Phys. 6, 30 (2010)]. Our results show that the periodicity and length of the pseudo-magnetic field can be tuned in GE by changing the misorientation angle and substrate adhesion parameters and a considerable energy gap (23 meV) can be obtained due to out-of-plane deformation of graphene which is in the range of recent experimental measurements (20-30 meV). (C) 2014 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000336142500066 Publication Date 2014-05-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951;1077-3118; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 14 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; Approved Most recent IF: 3.411; 2014 IF: 3.302
Call Number UA @ lucian @ c:irua:117724 Serial 1375
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Author Apolinario, S.W.S.; Peeters, F.M.
Title Melting transitions in isotropically confined three-dimensional small Coulomb clusters Type A1 Journal article
Year 2007 Publication Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics Abbreviated Journal Phys Rev E
Volume 76 Issue 3 Pages 031107,1-13
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) Molecular dynamic simulations are performed to investigate the melting process of small three-dimensional clusters (i.e., systems with one and two shells) of classical charged particles trapped in an isotropic parabolic potential. The confined particles interact through a repulsive potential. We find that the ground-state configurations for systems with N=6, 12, 13, and 38 particles interacting through a Coulomb potential are magic clusters. Such magic clusters have an octahedral or icosahedral symmetry and are found to have a large stability against intrashell diffusion leading to an intershell melting transition prior to the intrashell and radial melting process. For systems with two shells a local radial melting of subshells is found at low temperatures resulting in a structural transition leading to an increased symmetry of the ordered system. Using Lindemanns criterion the different melting temperatures are determined and the influence of the screening of the interparticle interaction was investigated. A normal mode analysis is performed and some of the normal modes are found to be determinantal for the melting process.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000249785800015 Publication Date 2007-09-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1539-3755;1550-2376; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 28 Open Access
Notes Approved Most recent IF: 2.366; 2007 IF: 2.483
Call Number UA @ lucian @ c:irua:65693 Serial 1990
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Author Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A.
Title Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 5787-5799
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000396969900037 Publication Date 2017-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G012413N ; Approved Most recent IF: 4.536
Call Number PLASMANT @ plasmant @ c:irua:142202 Serial 4537
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Author Jian-Ping, N.; Xiao-Dan, L.; Cheng-Li, Z.; You-Min, Q.; Ping-Ni, H.; Bogaerts, A.; Fu-Jun, G.
Title Molecular dynamics simulation of temperature effects on CF(3)(+) etching of Si surface Type A1 Journal article
Year 2010 Publication Wuli xuebao Abbreviated Journal Acta Phys Sin-Ch Ed
Volume 59 Issue 10 Pages 7225-7231
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics method was employed to investigate the effects of the reaction layer formed near the surface region on CF(3)(+) etching of Si at different temperatures. The simulation results show that the coverages of F and C are sensitive to the surface temperature. With increasing temperature, the physical etching is enhanced, while the chemical etching is weakened. It is found that with increasing surface temperature, the etching rate of Si increases. As to the etching products, the yields of SiF and SiF(2) increase with temperature, whereas the yield of SiF(3) is not sensitive to the surface temperature. And the increase of the etching yield is mainly due to the increased desorption of SiF and SiF(2). The comparison shows that the reactive layer plays an important part in the subsequeat impacting, which enhances the etching rate of Si and weakens the chemical etching intensity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1000-3290 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 0.624 Times cited Open Access
Notes Approved Most recent IF: 0.624; 2010 IF: 1.259
Call Number UA @ lucian @ c:irua:95564 Serial 2171
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Author Brault, P.; Chamorro-Coral, W.; Chuon, S.; Caillard, A.; Bauchire, J.-M.; Baranton, S.; Coutanceau, C.; Neyts, E.
Title Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source Type A1 Journal article
Year 2019 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 13 Issue 2 Pages 324-329
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations are carried out for describing growth of Pd and PdO nanoclusters using the ReaxFF force field. The resulting nanocluster structures are successfully compared to those of nanoclusters experimentally grown in a gas aggregation source. The PdO structure is quasi-crystalline as revealed by high resolution transmission microscope analysis for experimental PdO nanoclusters. The role of the nanocluster temperature in the molecular dynamics simulated growth is highlighted.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000468848400009 Publication Date 2019-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.712 Times cited 3 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number UA @ admin @ c:irua:160278 Serial 5276
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Author Gerrits, N.; Jackson, B.; Bogaerts, A.
Title Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces Type A1 Journal Article
Year 2024 Publication The Journal of Physical Chemistry Letters Abbreviated Journal J. Phys. Chem. Lett.
Volume 15 Issue 9 Pages 2566-2572
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract (up) Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001177959900001 Publication Date 2024-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record
Impact Factor 5.7 Times cited Open Access
Notes Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions. Approved Most recent IF: 5.7; 2024 IF: 9.353
Call Number PLASMANT @ plasmant @c:irua:204818 Serial 9114
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Author Schapotschnikow, P.; van Huis, M.A.; Zandbergen, H.W.; Vanmaekelbergh, D.; Vlugt, T.J.H.
Title Morphological transformations and fusion of PbSe nanocrystals studied using atomistic simulations Type A1 Journal article
Year 2010 Publication Nano letters Abbreviated Journal Nano Lett
Volume 10 Issue 10 Pages 3966-3971
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract (up) Molecular dynamics simulations are performed on capped and uncapped PbSe nanocrystals, employing newly developed classical interaction potentials. Here, we show that two uncapped nanocrystals fuse efficiently via direct surface attachment, even if they are initially misaligned. In sharp contrast to the general belief, interparticle dipole interactions do not play a significant role in this oriented attachment process. Furthermore, it is shown that presumably polar, capped PbSe{111} facets are never fully Pb- or Se-terminated.
Address
Corporate Author Thesis
Publisher Place of Publication Washington Editor
Language Wos 000282727600028 Publication Date 2010-09-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.712 Times cited 59 Open Access
Notes Approved Most recent IF: 12.712; 2010 IF: 12.219
Call Number UA @ lucian @ c:irua:84902 Serial 2205
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Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
Title Indentation of graphene nano-bubbles Type A1 Journal article
Year 2022 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 14 Issue 15 Pages 5876-5883
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000776763000001 Publication Date 2022-03-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2040-3364; 2040-3372 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 6.7
Call Number UA @ admin @ c:irua:187924 Serial 7171
Permanent link to this record
 
 
Author Domingos, J.L.C.; Peeters, F.M.; Ferreira, W.P.
Title Self-assembly of rigid magnetic rods consisting of single dipolar beads in two dimensions Type A1 Journal article
Year 2017 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 96 Issue 1 Pages 012603
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract (up) Molecular dynamics simulations are used to investigate the structural properties of a two-dimensional ensemble of magnetic rods, which are modeled as aligned single dipolar beads. The obtained self-assembled configurations can be characterized as (1) clusters, (2) percolated, and (3) ordered structures, and their structural properties are investigated in detail. By increasing the aspect ratio of the magnetic rods, we show that the percolation transition is suppressed due to the reduced mobility of the rods in two dimensions. Such a behavior is opposite to the one observed in three dimensions. A magnetic bulk phase is found with local ferromagnetic order and an unusual nonmonotonic behavior of the nematic order is observed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000405713900014 Publication Date 2017-07-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.366 Times cited 8 Open Access
Notes ; This work was supported by the Brazilian agencies FUNCAP, CAPES, program Science without borders, and CNPq (Project No. 400748/2013-4), the joint CNPq-FWO bilateral project, and the Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 2.366
Call Number UA @ lucian @ c:irua:145210 Serial 4723
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Author Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
Title Cation-controlled permeation of charged polymers through nanocapillaries Type A1 Journal article
Year 2023 Publication Physical review E Abbreviated Journal Phys Rev E
Volume 107 Issue 3 Pages 034501-34510
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000955986000006 Publication Date 2023-03-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2470-0053 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.4 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 2.4; 2023 IF: 2.366
Call Number UA @ admin @ c:irua:196089 Serial 7586
Permanent link to this record
 
 
Author Gou, F.; Neyts, E.; Eckert, M.; Tinck, S.; Bogaerts, A.
Title Molecular dynamics simulations of Cl+ etching on a Si(100) surface Type A1 Journal article
Year 2010 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 107 Issue 11 Pages 113305,1-113305,6
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations using improved TersoffBrenner potential parameters were performed to investigate Cl+ etching of a {2×1} reconstructed Si(100) surface. Steady-state Si etching accompanying the Cl coverage of the surface is observed. Furthermore, a steady-state chlorinated reaction layer is formed. The thickness of this reaction layer is found to increase with increasing energy. The stoichiometry of SiClx species in the reaction layer is found to be SiCl:SiCl2:SiCl3 = 1.0:0.14:0.008 at 50 eV. These results are in excellent agreement with available experimental data. While elemental Si products are created by physical sputtering, most SiClx (0<x<4) etch products are produced by chemical-enhanced physical sputtering.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000278907100018 Publication Date 2010-06-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 15 Open Access
Notes Approved Most recent IF: 2.068; 2010 IF: 2.079
Call Number UA @ lucian @ c:irua:82663 Serial 2175
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals Type A1 Journal article
Year 2007 Publication Journal of physics : conference series Abbreviated Journal
Volume 86 Issue Pages 12020-12020,15
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000256282900020 Publication Date 2007-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 22 Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:65692 Serial 2817
Permanent link to this record
 
 
Author Neyts, E.C.; Bogaerts, A.
Title Numerical study of the size-dependent melting mechanisms of nickel nanoclusters Type A1 Journal article
Year 2009 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 113 Issue 7 Pages 2771-2776
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access
Notes Approved Most recent IF: 4.536; 2009 IF: 4.224
Call Number UA @ lucian @ c:irua:76495 Serial 2410
Permanent link to this record
 
 
Author Kolev, I.; Bogaerts, A.
Title Numerical study of the sputtering in a dc magnetron Type A1 Journal article
Year 2009 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Phys Chem C
Volume 27 Issue 1 Pages 20-28
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract (up) Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000263299600018 Publication Date 2009-02-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447;1932-7455; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 66 Open Access
Notes Approved Most recent IF: 4.536; 2009 IF: 4.224
Call Number UA @ lucian @ c:irua:71634 Serial 2411
Permanent link to this record