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Author Tinck, S.; Tillocher, T.; Dussart, R.; Bogaerts, A. pdf  url
doi  openurl
  Title Cryogenic etching of silicon with SF6 inductively coupled plasmas: a combined modelling and experimental study Type A1 Journal article
  Year 2015 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 48 Issue 48 Pages (down) 155204  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A hybrid Monte Carlofluid model is applied to simulate the wafer-temperature-dependent etching of silicon with SF6 inductively coupled plasmas (ICP). The bulk plasma within the ICP reactor volume as well as the surface reactions occurring at the wafer are self-consistently described. The calculated etch rates are validated by experiments. The calculations and experiments are performed at two different wafer temperatures, i.e. 300 and 173 K, resembling conventional etching and cryoetching, respectively. In the case of cryoetching, a physisorbed SFx layer (x = 06) is formed on the wafer, which is negligible at room temperature, because of fast thermal desorption, However, even in the case of cryoetching, this layer can easily be disintegrated by low-energy ions, so it does not affect the etch rates. In the investigated pressure range of 19 Pa, the etch rate is always slightly higher at cryogenic conditions, both in the experiments and in the model, and this could be explained in the model due to a local cooling of the gas above the wafer, making the gas denser and increasing the flux of reactive neutrals, like F and F2, towards the wafer.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000351856600009 Publication Date 2015-03-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 9 Open Access  
  Notes Approved Most recent IF: 2.588; 2015 IF: 2.721  
  Call Number c:irua:124209 Serial 551  
Permanent link to this record
 

 
Author Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  Title Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine Type A1 Journal article
  Year 2015 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 48 Issue 48 Pages (down) 155202  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000351856600007 Publication Date 2015-03-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727;1361-6463; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 20 Open Access  
  Notes Approved Most recent IF: 2.588; 2015 IF: 2.721  
  Call Number c:irua:124230 Serial 3242  
Permanent link to this record
 

 
Author Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M. url  doi
openurl 
  Title First-principles study of transition metal impurities in Si Type A1 Journal article
  Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 77 Issue 15 Pages (down) 155201,1-8  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000255457400057 Publication Date 2008-04-02  
  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 72 Open Access  
  Notes Approved Most recent IF: 3.836; 2008 IF: 3.322  
  Call Number UA @ lucian @ c:irua:68846 Serial 1221  
Permanent link to this record
 

 
Author Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D. url  doi
openurl 
  Title Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study Type A1 Journal article
  Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 90 Issue 15 Pages (down) 155124  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)  
  Abstract Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000343773200001 Publication Date 2014-10-20  
  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 30 Open Access  
  Notes ; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; Approved Most recent IF: 3.836; 2014 IF: 3.736  
  Call Number UA @ lucian @ c:irua:119527 Serial 800  
Permanent link to this record
 

 
Author Tan, H.; Egoavil, R.; Béché, A.; Martinez, G.T.; Van Aert, S.; Verbeeck, J.; Van Tendeloo, G.; Rotella, H.; Boullay, P.; Pautrat, A.; Prellier, W. url  doi
openurl 
  Title Mapping electronic reconstruction at the metal-insulator interface in LaVO3/SrVO3 heterostructures Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 88 Issue 15 Pages (down) 155123-155126  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A (LaVO3)6/(SrVO3)(3) superlattice is studied with a combination of sub-A resolved scanning transmission electron microscopy and monochromated electron energy-loss spectroscopy. The V oxidation state is mapped with atomic spatial resolution enabling us to investigate electronic reconstruction at the LaVO3/SrVO3 interfaces. Surprisingly, asymmetric charge distribution is found at adjacent chemically symmetric interfaces. The local structure is proposed and simulated with a double channeling calculation which agrees qualitatively with our experiment. We demonstrate that local strain asymmetry is the likely cause of the electronic asymmetry of the interfaces. The electronic reconstruction at the interfaces extends much further than the chemical composition, varying from 0.5 to 1.2 nm. This distance corresponds to the length of charge transfer previously found in the (LaVO3)./(SrVO3). metal/insulating and the (LaAlO3)./(SrTiO3). insulating/insulating interfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000326087100003 Publication Date 2013-10-21  
  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 15 Open Access  
  Notes Hercules; 246791 COUNTATOMS; 278510 VORTEX; 246102 IFOX; 312483 ESTEEM2; FWO; GOA XANES meets ELNES; esteem2jra3 ECASJO; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:112733UA @ admin @ c:irua:112733 Serial 1944  
Permanent link to this record
 

 
Author Peymanirad, F.; Neek Amal, M.; Beheshtian, J.; Peeters, F.M. url  doi
openurl 
  Title Graphene-silicene bilayer : a nanocapacitor with permanent dipole and piezoelectricity effect 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 (down) 155113  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Using density functional theory, we study the electronic properties of a graphene-silicene bilayer (GSB). A single layer of silicene binds to the graphene layer with adhesion energy of about 25 meV/atom. This adhesion energy between the two layers follows accurately the well-known -1/z(2) dispersion energy as found between two infinite parallel plates. In small flakes of GSB with hydrogenated edges, negative charge is transferred from the graphene layer to the silicene layer, producing a permanent and a switchable polar bilayer, while in an infinite GSB, the negative charge is transferred from the silicene layer to the graphene layer. The graphene-silicene bilayer is a good candidate for a nanocapacitor with piezoelectric capabilities. We found that the permanent dipole of the bilayer can be tuned by an external perpendicular electric field.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000362493400002 Publication Date 2015-10-09  
  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 17 Open Access  
  Notes Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number UA @ lucian @ c:irua:128762 Serial 4188  
Permanent link to this record
 

 
Author De Beule, C.; Ziani, N.T.; Zarenia, M.; Partoens, B.; Trauzettel, B. url  doi
openurl 
  Title Correlation and current anomalies in helical quantum dots Type A1 Journal article
  Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 94 Issue 94 Pages (down) 155111  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We theoretically investigate the ground-state properties of a quantum dot defined on the surface of a strong three-dimensional time-reversal invariant topological insulator. Confinement is realized by ferromagnetic barriers and Coulomb interaction is treated numerically for up to seven electrons in the dot. Experimentally relevant intermediate interaction strengths are considered. The topological origin of the dot has several consequences: (i) spin polarization increases and the ground state exhibits quantum phase transitions at specific angular momenta as a function of interaction strength, (ii) the onset of Wigner correlations takes place mainly in one spin channel, and (iii) the ground state is characterized by a robust persistent current that changes sign as a function of the distance from the center of the dot.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000385242200001 Publication Date 2016-10-07  
  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 3 Open Access  
  Notes ; We thank F. Cavaliere, F. Crepin, C. Felser, and B. Yan for interesting discussions, and S. Curreli for performing the finite-element calculation of the magnetic field in COMSOL. C.D.B. and M.Z. are supported by the Flemish Research Foundation (FWO). N.T.Z. and B.T. acknowledge financial support by the DFG (SPP1666 and SFB1170 “ToCoTronics”), the Helmholtz Foundation (VITI), and the ENB Graduate School on “Topological Insulators.” ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:137234 Serial 4351  
Permanent link to this record
 

 
Author Jorissen, K.; Rehr, J.J.; Verbeeck, J. url  doi
openurl 
  Title Multiple scattering calculations of relativistic electron energy loss spectra Type A1 Journal article
  Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 81 Issue 15 Pages (down) 155108,1-155108,6  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A generalization of the real-space Greens-function approach is presented for ab initio calculations of relativistic electron energy loss spectra (EELS) which are particularly important in anisotropic materials. The approach incorporates relativistic effects in terms of the transition tensor within the dipole-selection rule. In particular, the method accounts for relativistic corrections to the magic angle in orientation resolved EELS experiments. The approach is validated by a study of the graphite C  K edge, for which we present an accurate magic angle measurement consistent with the predicted value.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000277210500038 Publication Date 2010-04-13  
  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 24 Open Access  
  Notes Fwo; Esteem 026019 Approved Most recent IF: 3.836; 2010 IF: 3.774  
  Call Number UA @ lucian @ c:irua:82805UA @ admin @ c:irua:82805 Serial 2230  
Permanent link to this record
 

 
Author Takatsu, H.; Hernandez, O.; Yoshimune, W.; Prestipino, C.; Yamamoto, T.; Tassel, C.; Kobayashi, Y.; Batuk, D.; Shibata, Y.; Abakumov, A.M.; Brown, C.M.; Kageyama, H. doi  openurl
  Title Cubic lead perovskite PbMoO3 with anomalous metallic behavior Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal  
  Volume 95 Issue 15 Pages (down) 155105  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A previously unreported Pb-based perovskite PbMoO3 is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the Pm3m cubic structure at room temperature, making it distinct from typical Pb-based perovskite oxides with a structural distortion. PbMoO3 exhibits a metallic behavior down to 0.1 K with an unusual T-sublinear dependence of the electrical resistivity. Moreover, a large specific heat is observed at low temperatures accompanied by a peak in C-P/T-3 around 10 K, in marked contrast to the isostructural metallic system SrMoO3. These transport and thermal properties for PbMoO3, taking into account anomalously large Pb atomic displacements detected through diffraction experiments, are attributed to a low-energy vibrational mode, associated with incoherent off-centering of lone-pair Pb2+ cations. We discuss the unusual behavior of the electrical resistivity in terms of a polaronlike conduction, mediated by the strong coupling between conduction electrons and optical phonons of the local low-energy vibrational mode.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440605700001 Publication Date 2017-04-04  
  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 Times cited Open Access  
  Notes Approved no  
  Call Number UA @ admin @ c:irua:167288 Serial 7743  
Permanent link to this record
 

 
Author Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. url  doi
openurl 
  Title Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 129 Issue 15 Pages (down) 155105  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000641993600001 Publication Date 2021-04-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:178234 Serial 8112  
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Author Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. url  doi
openurl 
  Title Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation Type A1 Journal article
  Year 2021 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys  
  Volume 129 Issue 15 Pages (down) 155103  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000640620400003 Publication Date 2021-04-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:178233 Serial 6981  
Permanent link to this record
 

 
Author Chen, C.; Sang, X.; Cui, W.; Xing, L.; Nie, X.; Zhu, W.; Wei, P.; Hu, Z.-Y.; Zhang, Q.; Van Tendeloo, G.; Zhao, W. pdf  doi
openurl 
  Title Atomic-resolution fine structure and chemical reaction mechanism of Gd/YbAl₃ thermoelectric-magnetocaloric heterointerface Type A1 Journal article
  Year 2020 Publication Journal Of Alloys And Compounds Abbreviated Journal J Alloy Compd  
  Volume 831 Issue Pages (down) 154722-154728  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Thermoelectric materials and magnetocaloric materials are promising candidates for solid-state refrigeration applications. The combination of thermoelectric and magnetocaloric effects could potentially lead to more efficient refrigeration techniques. We designed and successfully synthesized Gd/YbAl3 composites using a YbAl3 matrix with good low-temperature thermoelectric performance and Gd microspheres with a high magnetocaloric performance, using a sintering condition of 750 degrees C and 50 MPa. Using aberration-corrected scanning transmission electron microscopy (STEM), it was discovered that the heterointerface between Gd and YbAl 3 is composed of five sequential interfacial layers: GdAl3, GdAl2, GdAl, Gd3Al2, and Gd3Al. The diffusion of Al atoms plays a crucial role in the formation of these interfacial layers, while Yb or Gd do not participate in the interlayer diffusion. This work provides the essential structural information for further optimizing and designing high-performance composites for thermoelectric-magnetocaloric hybrid refrigeration applications. (C) 2020 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000531727900005 Publication Date 2020-03-10  
  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 6.2 Times cited 1 Open Access Not_Open_Access  
  Notes ; This work was supported by National Natural Science Foundation of China (Nos. 11834012, 51620105014, 91963207, 91963122, 51902237) and National Key R&D Program of China (No. 2018YFB0703603, 2019YFA0704903, SQ2018YFE010905). EPMA experiments were performed at the Center for Materials Research and Testing of Wuhan University of Technology. The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX). ; Approved Most recent IF: 6.2; 2020 IF: 3.133  
  Call Number UA @ admin @ c:irua:169447 Serial 6455  
Permanent link to this record
 

 
Author Verberck, B.; Vliegenthart, G.A.; Gompper, G. doi  openurl
  Title Orientational ordering in solid C60 fullerene-cubane Type A1 Journal article
  Year 2009 Publication The journal of chemical physics Abbreviated Journal J Chem Phys  
  Volume 130 Issue 15 Pages (down) 154510,1-154510,14  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication New York, N.Y. Editor  
  Language Wos 000265486300036 Publication Date 2009-04-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.965 Times cited 8 Open Access  
  Notes Approved Most recent IF: 2.965; 2009 IF: 3.093  
  Call Number UA @ lucian @ c:irua:77258 Serial 2519  
Permanent link to this record
 

 
Author Milovanović, S.P.; Moldovan, D.; Peeters, F.M. pdf  url
doi  openurl
  Title Veselago lensing in graphene with a p-n junction: Classical versus quantum effects Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 118 Issue 118 Pages (down) 154308  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The feasibility of Veselago lensing in graphene with a p-n junction is investigated numerically for realistic injection leads. Two different set-ups with two narrow leads are considered with absorbing or reflecting side edges. This allows us to separately determine the influence of scattering on electron focusing for the edges and the p-n interface. Both semiclassical and tight-binding simulations show a distinctive peak in the transmission probability that is attributed to the Veselago lensing effect. We investigate the robustness of this peak on the width of the injector, the position of the p-n interface, and different gate potential profiles. Furthermore, the influence of scattering by both short- and long-range impurities is considered.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000363535800022 Publication Date 2015-10-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979;1089-7550; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 19 Open Access  
  Notes This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government. Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:129452 Serial 3969  
Permanent link to this record
 

 
Author Penders, A.G.; Konstantinović, M.J.; Van Renterghem, W.; Bosch, R.-W.; Schryvers, D.; Somville, F. pdf  url
doi  openurl
  Title Characterization of IASCC crack tips extracted from neutron-irradiated flux thimble tube specimens in view of a probabilistic fracture model Type A1 Journal article
  Year 2022 Publication Journal of nuclear materials Abbreviated Journal J Nucl Mater  
  Volume 571 Issue Pages (down) 154015-154016  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract This study reports the properties of irradiation assisted stress corrosion crack tips extracted by means of focused-ion beam from 60 to 80 dpa neutron-irradiated O-ring specimens tested under straining conditions under a pressurized-water reactor environment. Various crack tip morphologies and surrounding deformation features were analyzed as a function of applied stress, surface oxidation state and loading form – constant versus cyclic. All investigated cracks exhibit grain boundary oxidation in front of the crack tip, with the extent of oxidation being proportional to applied stress. These findings clearly demonstrate that, under the subcritical crack propagation regime, the grain boundary oxide grows faster than the crack. On the other hand, crack tips appertaining to specimens with removed oxide layer at the outer surface show comparatively less oxidation at the crack tip, which could indicate towards crack initiation from regions that exemplify lower stress, such as the O-ring inner surface. Cyclic loading is found to have a more pronounced effect on the crack tip microstructure, demonstrating increased deformation twinning and -martensitic transformation, which signifies towards an increased susceptibility to intergranular failure. Still, the extent of crack tip grain boundary oxidation in this case agrees well with expected values for maximum stress applied during cyclic loading. All results are interpreted based on the probabilistic subcritical crack propagation mechanism and provide strong support to a stress-driven internal oxidation model.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000872389200009 Publication Date 2022-09-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3115 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.1 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.1  
  Call Number UA @ admin @ c:irua:190375 Serial 7135  
Permanent link to this record
 

 
Author Penders, A.G.; Konstantinovic, M.J.; Yang, T.; Bosch, R.-w.; Schryvers, D.; Somville, F. pdf  url
doi  openurl
  Title Microstructural investigation of IASCC crack tips extracted from thimble tube O-ring specimens Type A1 Journal article
  Year 2022 Publication Journal of nuclear materials Abbreviated Journal J Nucl Mater  
  Volume 565 Issue Pages (down) 153727-16  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The microstructural features of intergranular irradiation-assisted stress corrosion crack tips from a redeemed neutron-irradiated flux thimble tube (60 dpa) have been investigated using focused-ion beam analysis and (scanning) transmission electron microscopy. The current work presents a close examination of the deformation field and oxide assembly associated with intergranular cracking, in addition to the analysis of radiation-induced segregation at leading grain boundaries. Evidence of stress induced martensitic transformation extending from the crack tips is presented. Intergranular crack arrest is demonstrated on the account of the external tensile stress orientation, and as a consequence of MnS inclusion particles segregating close to the fractured grain boundary. Exclusive observations of grain boundary oxidation prior to the cracking are presented, which is in full-agreement with the internal oxidation model.(c) 2022 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000799256300004 Publication Date 2022-04-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3115 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.1 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.1  
  Call Number UA @ admin @ c:irua:188609 Serial 7086  
Permanent link to this record
 

 
Author Peng, L.; Lou, W.; Xu, Y.; Yu, S.; Liang, C.; Alloul, A.; Song, K.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Regulating light, oxygen and volatile fatty acids to boost the productivity of purple bacteria biomass, protein and co-enzyme Q10 Type A1 Journal article
  Year 2022 Publication The science of the total environment Abbreviated Journal Sci Total Environ  
  Volume 822 Issue Pages (down) 153489  
  Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Purple non‑sulfur bacteria (PNSB) possess significant potential for bioresource recovery from wastewater. Effective operational tools are needed to boost productivity and direct the PNSB biomass towards abundant value-added substances (e.g., protein and co-enzyme Q10, CoQ10). This study aimed to investigate the impact of light, oxygen and volatile fatty acids (VFAs) on PNSB growth (i.e., Rhodobacter sphaeroides) and productivity of protein and CoQ10. Overall, the biomass yields and specific growth rates of PNSB were in the ranges of 0.57–1.08 g biomass g−1 CODremoved and 0.48–0.71 d−1, respectively. VFAs did not influence the biomass yield, yet acetate and VFA mixtures enhanced the specific growth rate with a factor of 1.2–1.5 compared to propionate and butyrate. The most PNSB biomass (1.08 g biomass g−1 CODremoved and 0.71 d−1) and the highest biomass quality (protein content of 609 mg g−1 dry cell weight (DCW) and CoQ10 content of 13.21 mg g−1 DCW) were obtained in the presence of VFA mixtures under natural light and microaerobic (low light alternated with darkness; dissolved oxygen (DO) between 0.5 and 1 mg L−1) conditions (vs. light anaerobic and dark aerobic cultivations). Further investigation on VFAs dynamics revealed that acetate was most rapidly consumed by PNSB in the individual VFA feeding (specific uptake rate of 0.76 g COD g−1 DCW d−1), while acetate as a co-substrate in the mixed VFAs feeding might accelerate the consumption of propionate and butyrate through providing additional cell metabolism precursor. Enzymes activities of succinate dehydrogenase and fructose-1,6-bisphosphatase as well as the concentration of photo pigments confirmed that light, oxygen and VFAs regulated the key enzymes in the energy metabolism and biomass synthesis to boost PNSB growth. These results provide a promising prospect for utilization of fermented waste stream for the harvest of PNSB biomass, protein and CoQ10.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000766801800010 Publication Date 2022-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0048-9697 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.8  
  Call Number UA @ admin @ c:irua:185706 Serial 7202  
Permanent link to this record
 

 
Author Ciocarlan, R.-G.; Seftel, E.M.; Gavrila, R.; Suchea, M.; Batuk, M.; Mertens, M.; Hadermann, J.; Cool, P. pdf  url
doi  openurl
  Title Spinel nanoparticles on stick-like Freudenbergite nanocomposites as effective smart-removal photocatalysts for the degradation of organic pollutants under visible light Type A1 Journal article
  Year 2020 Publication Journal Of Alloys And Compounds Abbreviated Journal J Alloy Compd  
  Volume 820 Issue Pages (down) 153403  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)  
  Abstract A series of mixed nanocomposite materials was synthetized, containing a Ferrite phase type Zn1-xNixFe2O4 and a Freudenbergite phase type Na2Fe2Ti6O16, where x = 0; 0.2; 0.4; 0.6; 0.8; 1. The choice for this combination is based on the good adsorption properties of Freudenbergite for dye molecules, and the small bandgap energy of Ferrite spinel, allowing activation of the catalysts under visible light irradiation. A two steps synthesis protocol was used to obtain the smart-removal nanocomposites. Firstly, the spinel structure was obtained via the co-precipitation route followed by the addition of the Ti-source and formation of the Freudenbergite system. The role of cations on the formation mechanism and an interesting interchange of cations between spinel and Freudenbergite structures was clarified by a TEM study. Part of the Ti4+ penetrated the spinel structure and, at the same time, part of the Fe3+ formed the Freudenbergite system. The photocatalytic activity was studied under visible light, reaching for the best catalysts a 67% and 40% mineralization degree for methylene blue and rhodamine 6G respectively, after 6 h of irradiation. In the same conditions, the well-known commercial P25 (Degussa) managed to mineralize only 12% and 3% of methylene blue and rhodamine 6G, respectively. Due to the remarkable magnetic properties of Ferrites, a convenient recovery and reuse of the catalysts is possible after the photocatalytic tests. Based on the excellent catalytic performance of the nanocomposites under visible light and their ease of separation out of the solution after the catalytic reaction, the newly developed composite catalysts are considered very effective for wastewater treatment.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000507854700130 Publication Date 2019-12-15  
  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 6.2 Times cited Open Access OpenAccess  
  Notes The authors acknowledge the FWO-Flanders (project nr. G038215N) for financial support. Approved Most recent IF: 6.2; 2020 IF: 3.133  
  Call Number EMAT @ emat @c:irua:166447 Serial 6342  
Permanent link to this record
 

 
Author Li, J.; Chang, K.; Peeters, F.M. url  doi
openurl 
  Title Dyakonov-Perel spin relaxation in InSb/AlxIn1-xSb quantum wells Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 80 Issue 15 Pages (down) 153307,1-153307,4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We investigate theoretically the Dyakonov-Perel spin relaxation time by solving the eight-band Kane model and Poisson equation self-consistently. Our results show distinct behavior with the single-band model due to the anomalous spin-orbit interactions in narrow band-gap semiconductors, and agree well with the experiment values reported in recent experiment [K. L. Litvinenko et al., New J. Phys. 8, 49 (2006)]. We find a strong resonant enhancement of the spin relaxation time appears for spin align along [11̅ 0] at a certain electron density at 4 K. This resonant peak is smeared out with increasing the temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000271352000015 Publication Date 2009-11-02  
  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 6 Open Access  
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475  
  Call Number UA @ lucian @ c:irua:79996 Serial 760  
Permanent link to this record
 

 
Author Tadić, M.; Peeters, F.M. url  doi
openurl 
  Title Excitonic properties of strained triple quantum-ring molecules Type A1 Journal article
  Year 2009 Publication Physical review : B : solid state Abbreviated Journal Phys Rev B  
  Volume 79 Issue 15 Pages (down) 153305,1-153305,4  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The tunneling coupling in three vertically stacked (In,Ga)As/GaAs quantum rings is investigated. With increasing inter-ring separation (d), we find that the nonuniform strain results into a crossing of the lowest-energy electron states. Strain is also responsible for an increase in the ground electron energy above the level in the single quantum ring. The ground hole energy level exhibits decrease when d decreases, which is typical for antibonding states in an unstrained structure. These effects lead to a local maximum in the dependence of the ground-state exciton energy on d. Our theoretical results compare well with recent photoluminescence measurements but deviate considerably from the calculations for flat bands in quantum-ring molecules. We conclude that the nonuniform character of the strain distribution gives rise to a peculiar exciton hybridization in self-assembled quantum-ring molecules.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Lancaster, Pa Editor  
  Language Wos 000265944200018 Publication Date 2009-04-21  
  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 8 Open Access  
  Notes Approved Most recent IF: 3.836; 2009 IF: 3.475  
  Call Number UA @ lucian @ c:irua:77024 Serial 1123  
Permanent link to this record
 

 
Author Gu, J.-G.; Zhang, Y.; Gao, M.-X.; Wang, H.-Y.; Zhang, Q.-Z.; Yi, L.; Jiang, W. pdf  doi
openurl 
  Title Enhancement of surface discharge in catalyst pores in dielectric barrier discharges Type A1 Journal article
  Year 2019 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 125 Issue 15 Pages (down) 153303  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The generation of high-density plasmas on the surface of porous catalysts is very important for plasma catalysis, as it determines the active surface of the catalyst that is available for the reaction. In this work, we investigate the mechanism of surface and volume plasma streamer formation and propagation near micro-sized pores in dielectric barrier discharges operating in air at atmospheric pressure. A two-dimensional particle-in-cell/ Monte Carlo collision model is used to model the individual kinetic behavior of plasma species. Our calculations indicate that the surface discharge is enhanced on the surface of the catalyst pores compared with the microdischarge inside the catalyst pores. The reason is that the surface ionization wave induces surface charging along the catalyst pore sidewalls, leading to a strong electric field along the pore sidewalls, which in turn further enhances the surface discharge. Therefore, highly concentrated reactive species occur on the surfaces of the catalyst pores, indicating high-density plasmas on the surface of porous catalysts. Indeed, the maximum electron impact excitation and ionization rates occur on the pore surface, indicating the more pronounced production of excited state and electron-ion pairs on the pore surface than inside the pore, which may profoundly affect the plasma catalytic process. Published under license by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000465441200022 Publication Date 2019-04-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 4 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.068  
  Call Number UA @ admin @ c:irua:160397 Serial 5273  
Permanent link to this record
 

 
Author Neek-Amal, M.; Peeters, F.M. doi  openurl
  Title Defected graphene nanoribbons under axial compression Type A1 Journal article
  Year 2010 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 97 Issue 15 Pages (down) 153118,1-153118,3  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The buckling of defected rectangular graphene nanoribbons when subjected to axial stress with supported boundary conditions is investigated using atomistic simulations. The buckling strain and mechanical stiffness of monolayer graphene decrease with the percentage of randomly distributed vacancies. The elasticity to plasticity transition in the stress-strain curve, at low percentage of vacancies, are found to be almost equal to the buckling strain thresholds and they decrease with increasing percentage of vacancies.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000283216900069 Publication Date 2010-10-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 43 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (WO-Vl) and the Belgian Science Policy (IAP) ; Approved Most recent IF: 3.411; 2010 IF: 3.841  
  Call Number UA @ lucian @ c:irua:85789 Serial 624  
Permanent link to this record
 

 
Author Caglak, E.; Govers, K.; Lamoen, D.; Labeau, P.-E.; Verwerft, M. pdf  url
doi  openurl
  Title Atomic scale analysis of defect clustering and predictions of their concentrations in UO2+x Type A1 Journal article
  Year 2020 Publication Journal Of Nuclear Materials Abbreviated Journal J Nucl Mater  
  Volume 541 Issue Pages (down) 152403  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The physical properties of uranium dioxide vary greatly with stoichiometry. Oxidation towards hyperstoichiometric UO2 – UO2+x – might be encountered at various stages of the nuclear fuel cycle if oxidative conditions are met; the impact of stoichiometry changes upon physical properties should therefore be properly assessed to ensure safe and reliable operations. These physical properties are intimately linked to the arrangement of atomic defects in the crystalline structure. The evolution of the defect concentration with environmental parameters – oxygen partial pressure and temperature – were evaluated by means of a point defect model where the reaction energies are derived from atomic-scale simulations. To this end, various configurations and net charge states of oxygen interstitial clusters in UO2 have been calculated. Various methodologies have been tested to determine the optimum cluster configurations and a rigid lattice approach turned out to be the most useful strategy to optimize defect configuration structures. Ultimately, results from the point defect model were discussed and compared to experimental measurements of stoichiometry dependence on oxygen partial pressure and temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000575165800006 Publication Date 2020-08-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3115 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.1 Times cited Open Access OpenAccess  
  Notes This work is dedicated to the memory of Prof. Alain Dubus, ULB, Bruxelles, Belgium. Financial support from the SCK CEN is gratefully acknowledged. Approved Most recent IF: 3.1; 2020 IF: 2.048  
  Call Number EMAT @ emat @c:irua:172464 Serial 6402  
Permanent link to this record
 

 
Author Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 Type A1 Journal Article
  Year 2024 Publication Chemical Engineering Journal Abbreviated Journal Chemical Engineering Journal  
  Volume 492 Issue Pages (down) 152006  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2024-05-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links  
  Impact Factor 15.1 Times cited Open Access  
  Notes This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. Approved Most recent IF: 15.1; 2024 IF: 6.216  
  Call Number PLASMANT @ plasmant @ Serial 9132  
Permanent link to this record
 

 
Author Li, J.; Zhao, C.; Yang, Y.; Li, C.; Hollenkamp, T.; Burke, N.; Hu, Z.-Y.; Van Tendeloo, G.; Chen, W. pdf  doi
openurl 
  Title Synthesis of monodispersed CoMoO4 nanoclusters on the ordered mesoporous carbons for environment-friendly supercapacitors Type A1 Journal article
  Year 2019 Publication Journal of alloys and compounds Abbreviated Journal J Alloy Compd  
  Volume 810 Issue 810 Pages (down) 151841  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Binary metal oxides with superior charge capacity and electrochemical activity have gained great interests. In this work, monodispersed CoMoO4 nanoclusters on the ordered mesoporous carbons were fabricated by a facile self-developed impregnation method. The synthesized hybrids possess improved wettability, high specific surface area (> 700m(2)/g) and regular mesoporous channels (similar to 4 nm), resulting in improved electrochemical performance for supercapacitors. These well-dispersed CoMoO4 nanoclusters exhibit a significant specific capacitance up to 367 F/g in the aqueous KNO3 electrolyte and good reversibility with a cycling efficiency of 99.8%. It is proposed that the mesoporous structure can facilitate the diffusion of electrolyte ions and then accelerate the electrochemical utilization of CoMoO4 nanoclusters. The results demonstrate that the produced binary metal oxide nanoclusters with excellent capacitance and good retention can be used as promising electrodes for the environment-friendly supercapacitors. (C) 2019 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000486596000030 Publication Date 2019-08-12  
  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 6 Open Access  
  Notes ; Financial support by the National Key R&D Program of China (2016YB0303900) and the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX) are gratefully acknowledged. The authors extend their appreciation to the support by CSIRO. ; Approved Most recent IF: 3.133  
  Call Number UA @ admin @ c:irua:162759 Serial 5398  
Permanent link to this record
 

 
Author de Bleecker, K.; Bogaerts, A.; Goedheer, W. doi  openurl
  Title Aromatic ring generation as a dust precursor in acetylene discharges Type A1 Journal article
  Year 2006 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 88 Issue 15 Pages (down) 151501,1-3  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000236796400010 Publication Date 2006-04-10  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited 20 Open Access  
  Notes Approved Most recent IF: 3.411; 2006 IF: 3.977  
  Call Number UA @ lucian @ c:irua:57218 Serial 150  
Permanent link to this record
 

 
Author Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. pdf  doi
openurl 
  Title First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 Type A1 Journal article
  Year 2022 Publication Applied surface science Abbreviated Journal Appl Surf Sci  
  Volume 572 Issue Pages (down) 151361  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000723664000006 Publication Date 2021-10-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.7 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 6.7  
  Call Number UA @ admin @ c:irua:184752 Serial 6993  
Permanent link to this record
 

 
Author Zhu, W.; Van Tendeloo, M.; Xie, Y.; Timmer, M.J.; Peng, L.; Vlaeminck, S.E. pdf  url
doi  openurl
  Title Storage without nitrite or nitrate enables the long-term preservation of full-scale partial nitritation/anammox sludge Type A1 Journal article
  Year 2022 Publication The science of the total environment Abbreviated Journal Sci Total Environ  
  Volume 806 Issue 3 Pages (down) 151330  
  Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)  
  Abstract Bioaugmentation with summer harvested sludge during winter could compensate for bacterial activity loss but requires that sludge activity can be restored after storage. This study assesses the effect of temperature and redox adjustment during the storage over 180 days of partial nitritation/anammox (PN/A) granular resp. floccular sludge from potato processing resp. sludge reject water treatment. Anoxic storage conditions (in the presence of nitrite or nitrate and the absence of oxygen) resulted in a loss of 80-100% of the anammox bacteria (AnAOB) activity capacity at 20 degrees C and 4 degrees C, while anaerobic conditions (without oxygen, nitrite, and nitrate) lost only 45-63%. Storage at 20 degrees C was more cost-effective compared to 4 degrees C, and this was confirmed in the sludge reactivation experiment (20 CC). Furthermore, AnAOB activity correlated negatively with the electrical conductivity level (R-2 > 0.85, p < 0.05), so strong salinity increases should be avoided. No significant differences were found in the activity capacity of aerobic ammonia-oxidizing bacteria (AerAOB) under different storage conditions (p > 0.1). The relative abundance of dominant AnAOB (Candidatus Brocadia) and AerAOB genera (Nitrosomonas) remained constant in both sludges. In conclusion, preserving PN/A biomass without cooling and nitrite or nitrate addition proved to be a cost-effective strategy. (C) 2021 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000740216300013 Publication Date 2021-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0048-9697 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.8 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 9.8  
  Call Number UA @ admin @ c:irua:185447 Serial 7213  
Permanent link to this record
 

 
Author Sargin, G.O.; Sarikurt, S.; Sevincli, H.; Sevik, C. pdf  url
doi  openurl
  Title The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research Type A1 Journal article
  Year 2023 Publication Journal of applied physics Abbreviated Journal  
  Volume 133 Issue 15 Pages (down) 150902-150937  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001079329000001 Publication Date 2023-04-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.2 Times cited Open Access  
  Notes Approved Most recent IF: 3.2; 2023 IF: 2.068  
  Call Number UA @ admin @ c:irua:200351 Serial 9105  
Permanent link to this record
 

 
Author De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis Type A1 Journal Article
  Year 2024 Publication Chemical Engineering Journal Abbreviated Journal Chemical Engineering Journal  
  Volume 488 Issue Pages (down) 150838  
  Keywords A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2024-03-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1385-8947 ISBN Additional Links UA library record  
  Impact Factor 15.1 Times cited Open Access  
  Notes This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. Approved Most recent IF: 15.1; 2024 IF: 6.216  
  Call Number PLASMANT @ plasmant @c:irua:205154 Serial 9115  
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