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Author Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A.
Title Unraveling the permeation of reactive species across nitrated membranes by computer simulations Type A1 Journal Article;Reactive oxygen and nitrogen species
Year 2021 Publication Computers In Biology And Medicine Abbreviated Journal Comput Biol Med
Volume 136 Issue Pages (down) 104768
Keywords A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the perme­ation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hy­drophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hy­drophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignif­icant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000696938800003 Publication Date 2021-08-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4825 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.836 Times cited Open Access OpenAccess
Notes We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. Approved Most recent IF: 1.836
Call Number PLASMANT @ plasmant @c:irua:181082 Serial 6807
Permanent link to this record
 
 
Author Sandfeld, S.; Samaee, V.; Idrissi, H.; Groten, J.; Pardoen, T.; Schwaiger, R.; Schryvers, D.
Title Datasets for the analysis of dislocations at grain boundaries and during vein formation in cyclically deformed Ni micropillars Type A1 Journal article
Year 2019 Publication Data in Brief Abbreviated Journal
Volume 27 Issue 27 Pages (down) 104724
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The dataset together with the corresponding Python scripts and Jupyter notebooks presented in this article are supplementary data for the work presented in Samaee et al., 2019 [1]. The data itself consists of two parts: the simulation data that was used in [1] to analyze the effect of a particular grain boundary on curved dislocations and the precession electron diffraction (PED) strain maps together with post-processed data for analyzing details of the observed dislocation vein structures. Additionally, the complete stress tensor components, which are not shown in [1], have also been included. The data sets are accompanied by Python code explaining the file formats and showing how to post-process the data. (c) 2019 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000501988200181 Publication Date 2019-11-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2352-3409 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:165092 Serial 6292
Permanent link to this record
 
 
Author De Weerdt, L.; Sasao, T.; Compernolle, T.; Van Passel, S.; De Jaeger, S.
Title The effect of waste incineration taxation on industrial plastic waste generation: A panel analysis Type A1 Journal Article
Year 2020 Publication Resources Conservation And Recycling Abbreviated Journal Resour Conserv Recy
Volume 157 Issue Pages (down) 104717
Keywords A1 Journal Article; Engineering Management (ENM) ;
Abstract Waste treatment taxation is a popular policy instrument in many European countries and regions. Its impact on household waste has extensively been researched. However, only little research exists which looks into the impact of waste treatment taxation on industrial waste generation. Nevertheless, industrial waste constitutes more than ninety percent of waste generated in the European Union. This study assesses the impact of an incineration tax on the generation of industrial plastic waste in Flanders, Belgium. We conduct different types of econometrical panel analyzes and provide statistical evidence that firms show lagged behavior, which means that the previous year’s waste generation partly determines the current year’s. The dynamic panel estimations show robust results, indicating that a growth of incineration taxes exert significant negative effects on the growth of industrial plastic waste generation. This result offers no argument to iteratively raise incineration taxes. We conclude that incineration taxation is meaningful if tax rates are set according to the prevailing market conditions, i.e. taking into account the marginal costs of alternatives for incineration. In the short run, the effectiveness of taxation will quickly diminish due to the rapidly rising marginal costs of waste reduction. In the long run, extra recycling capacity is needed to recycle the minimized waste fraction. The role of taxation in the long run is to maintain an equilibrium in which recycling is preferred by the market.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000540606400023 Publication Date 2020-02-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0921-3449 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.2 Times cited Open Access
Notes Flemish Circular Economy Policy Research Centre; Research Foundation Flanders, 12M7417N ; Approved Most recent IF: 13.2; 2020 IF: 3.313
Call Number ENM @ enm @c:irua:167590 Serial 6352
Permanent link to this record
 
 
Author Doria, M.M.; Romaguera, A.R. de C.; Peeters, F.M.
Title Vortex patterns in a mesoscopic superconducting rod with a magnetic dot Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 10 Pages (down) 104529,1-104529,11
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study a mesoscopic superconducting rod with a magnetic dot on its top having its moment oriented along the axis of symmetry. We study the dependence of the vortex pattern with the height and find that for very short and very long rods, the vortex pattern acquires a simple structure, consisting of giant and of multivortex states, respectively. In the long limit, the most stable configuration consists of two vortices, that reach the lateral surface of the rod diametrically opposed. The long rod shows reentrant behavior within some range of its radius and of the dots magnetic moment. Our results are obtained within the Ginzburg-Landau approach in the limit of no magnetic shielding.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000276248700123 Publication Date 2010-03-31
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 5 Open Access
Notes ; The three authors acknowledge CNPq and the bilateral program between Brazil and Flanders for financial support. They also make the following acknowledgments for financial support: A. R. de C. Romaguera to FACEPE, M. M. Doria to FAPERJ, and F. M. Peeters to the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IUAP), and the ESF-AQDJJ network. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:82272 Serial 3877
Permanent link to this record
 
 
Author Shanenko, A.A.; Croitoru, M.D.; Vagov, A.; Peeters, F.M.
Title Giant drop in the Bardeen-Cooper-Schrieffer coherence length induced by quantum size effects in superconducting nanowires Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 10 Pages (down) 104524-104524,6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The BCS coherence length in low-dimensional superconductors is dramatically modified by quantum-size effects. In particular, for nanowires made of conventional superconducting materials, we show that the longitudinal zero-temperature coherence length exhibits width-dependent drops by 23 orders of magnitude each time when the bottom of one of single-electron subbands formed due to the transverse quantization of electron motion is situated in a close vicinity to the Fermi level. This phenomenon has strong similarities to the well-known BCS-BEC (Bose-Einstein condensation) crossover in ultracold fermionic condensates but with an important exception: it is driven by the transverse quantization of the electron motion rather than by the externally controlled strength of the fermion-fermion interaction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000282269600005 Publication Date 2010-09-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 29 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the ESF-network: INSTANS. M. D. C. acknowledges support from the Alexander von Humboldt Foundation. A. A. S. thanks R. G. Mints, W. V. Pogosov, D. Y. Vodolazov, A. Perali, and A. Bianconi for fruitful discussions. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:85419 Serial 1337
Permanent link to this record
 
 
Author Liu, C.-Y.; Berdiyorov, G.R.; Milošević, M.V.
Title Vortex states in layered mesoscopic superconductors Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 83 Issue 10 Pages (down) 104524-104524,10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Within the Ginzburg-Landau theory, we study the vortex structures in three-dimensional anisotropic mesoscopic superconductors in the presence of a uniform magnetic field. Anisotropy is included through varied Tc in different layers of the sample and leads to distinct differences in the vortex states and their free energy. Several unconventional states are found, some comprising vortex clusters or exhibiting asymmetry. In a tilted magnetic field, we found second-order transitions between different vortex states, although vortex entry is generally a first-order transition in mesoscopic samples. In multilayered samples the kinked vortex strings are formed owing to the competing interactions of vortices with Meissner currents and the weak-link boundaries. The length and deformation of vortex fragments are determined solely by the inclination and strength of applied magnetic field, and this lock-in does not depend on the degree of anisotropy between the superconducting layers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000288998200003 Publication Date 2011-03-31
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 22 Open Access
Notes ; ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:89375 Serial 3888
Permanent link to this record
 
 
Author Milošević, M.V.; Peeters, F.M.
Title Vortex pinning in a superconducting film due to in-plane magnetized ferromagnets of different shapes: th London approximation Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 69 Issue Pages (down) 104522,1-10
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000220813500094 Publication Date 2004-03-25
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 36 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:44986 Serial 3880
Permanent link to this record
 
 
Author Zhao, H.J.; Misko, V.R.; Tempere, J.; Nori, F.
Title Pattern formation in vortex matter with pinning and frustrated intervortex interactions Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 95 Issue 95 Pages (down) 104519
Keywords A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
Abstract We investigate the effects related to vortex-core deformations when vortices approach each other. As a result of these vortex-core deformations, the vortex-vortex interaction effectively acquires an attractive component leading to a variety of vortex patterns typical for systems with nonmonotonic repulsive-attractive interaction, such as stripes and labyrinths. The core deformations are anisotropic and can induce frustration in the vortex-vortex interaction. In turn, this frustration has an impact on the resulting vortex patterns, which are analyzed in the presence of additional random pinning, as a function of the pinning strength. This analysis can be applicable to vortices in multiband superconductors or to vortices in Bose-Einstein condensates.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000399138800006 Publication Date 2017-03-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 5 Open Access
Notes ; We acknowledge fruitful discussions with E. Babaev and V. Gladilin. This work is partially supported by the Natural Science Foundation of Jiangsu Province (Grant No. BK20150595), the National Natural Science Foundation of China (Grants No. NSFC-U1432135, No. 11611140101, and No. 11674054), the “Odysseus” program of the Flemish Government and Flemish Research Foundation (FWO-Vl), the Flemish Research Foundation (through Projects No. G.0115.12N, No. G.0119.12N, No. G.0122.12N, and No. G.0429.15N), the Research Fund of the University of Antwerp, the RIKEN iTHES Project, the MURI Center for Dynamic Magneto-Optics via the AFOSR Award No. FA9550-14-1-0040, the IMPACT program of JST, a Grant-in-Aid for Scientific Research (A), the Japan Society for the Promotion of Science (KAKENHI), CREST, and a grant from the John Templeton Foundation. ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:142429 Serial 4602
Permanent link to this record
 
 
Author Zhao, H.J.; Misko, V.R.; Peeters, F.M.; Oboznov, V.; Dubonos, S.V.; Grigorieva, I.V.
Title Vortex states in mesoscopic superconducting squares: formation of vortex shells Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 78 Issue 10 Pages (down) 104517
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We analyze theoretically and experimentally vortex configurations in mesoscopic superconducting squares. Our theoretical approach is based on the analytical solution of the London equation using Green's-function method. The potential-energy landscape found for each vortex configuration is then used in Langevin-type molecular-dynamics simulations to obtain stable vortex configurations. Metastable states and transitions between them and the ground state are analyzed. We present our results of the first direct visualization of vortex patterns in micrometer-sized Nb squares, using the Bitter decoration technique. We show that the filling rules for vortices in squares with increasing applied magnetic field can be formulated, although in a different manner than in disks, in terms of formation of vortex “shells”.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000259690400093 Publication Date 2008-09-18
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 39 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:102608 Serial 3890
Permanent link to this record
 
 
Author Baelus, B.J.; Peeters, F.M.
Title Dependence of the vortex configuration on the geometry of mesoscopic flat samples Type A1 Journal article
Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 65 Issue 10 Pages (down) 104515-12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The influence of the geometry of a thin superconducting sample on the penetration of the magnetic field lines and the arrangement of vortices are investigated theoretically. We compare the vortex state of superconducting disks, squares, and triangles with the same surface area having nonzero thickness. The coupled nonlinear Ginzburg-Landau equations are solved self-consistently and the important demagnetization effects are taken into account. We calculate and compare quantities such as the free energy, the magnetization, the Cooper-pair density, the magnetic field distribution, and the superconducting current density for the three geometries. For given vorticity the vortex lattice is different for the three geometries, i.e., it tries to adapt to the geometry of the sample. This also influences the stability range of the different vortex states. For certain magnetic field ranges we found a coexistence of a giant vortex placed in the center and single vortices towards the corners of the sample. The H-T phase diagram is obtained for the three investigated geometries and we found that the critical magnetic field is substantially enhanced for the triangle geometry.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000174548300111 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 189 Open Access
Notes Approved Most recent IF: 3.836; 2002 IF: NA
Call Number UA @ lucian @ c:irua:102833 Serial 645
Permanent link to this record
 
 
Author Vodolazov, D.Y.; Peeters, F.M.
Title Symmetric and asymmetric states in a mesoscopic superconducting wire in the voltage-driven regime Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue 10 Pages (down) 104515,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000245329100092 Publication Date 2007-03-28
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; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:64274 Serial 3400
Permanent link to this record
 
 
Author Zhang, L.-F.; Flammia, L.; Covaci, L.; Perali, A.; Milošević, M.V.
Title Multifaceted impact of a surface step on superconductivity in atomically thin films Type A1 Journal article
Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 96 Issue 10 Pages (down) 104509
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Recent experiments show that an atomic step on the surface of atomically thin metallic films can strongly affect electronic transport. Here we reveal multiple and versatile effects that such a surface step can have on superconductivity in ultrathin films. By solving the Bogoliubov-de Gennes equations self-consistently in this regime, where quantum confinement dominates the emergent physics, we show that the electronic structure is profoundly modified on the two sides of the step, as is the spatial distribution of the superconducting order parameter and its dependence on temperature and electronic gating. Furthermore, the surface step changes nontrivially the transport properties both in the proximity-induced superconducting pair correlations and the Josephson effect, depending on the step height. These results offer a new route to tailor superconducting circuits and design atomically thin heterojunctions made of one same material.
Address
Corporate Author Thesis
Publisher American Physical Society Place of Publication New York, N.Y Editor
Language Wos 000411076000012 Publication Date 2017-09-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 7 Open Access
Notes ; This work was supported by the Research Foundation Flanders (FWO-Vlaanderen), the Special Research Funds of the University of Antwerp (TOPBOF project) and the Italian MIUR through the PRIN 2015 program (Contract No. 2015C5SEJJ001). ; Approved Most recent IF: 3.836
Call Number UA @ lucian @ c:irua:146750 Serial 4790
Permanent link to this record
 
 
Author Misseeuw, L.; Krajewska, A.; Pasternak, I.; Ciuk, T.; Strupinski, W.; Reekmans, G.; Adriaensens, P.; Geldof, D.; Geldof, D.; Van Vlierberghe, S.; Thienpont, H.; Dubruelf, P.; Vermeulen, N.
Title Optical-quality controllable wet-chemical doping of graphene through a uniform, transparent and low-roughness F4-TCNQ/MEK layer Type A1 Journal article
Year 2016 Publication RSC advances Abbreviated Journal
Volume Issue 106 Pages (down) 104491-104501
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Controllable chemical doping of graphene has already proven very useful for electronic applications, but when turning to optical and photonic applications, the additional requirement of having both a high transparency and a low surface roughness has, to our knowledge, not yet been fulfilled by any chemical dopant system reported so far. In this work, a new method that meets for the first time this opticalquality requirement while also providing efficient, controllable doping is presented. The method relies on F4-TCNQ dissolved in methyl ethyl ketone (MEK) yielding a uniform deposition after spin coating because of an extraordinary charge transfer interaction between the F4-TCNQ and MEK molecules. The formed F4-TCNQ/MEK layer exhibits a very high surface quality and optical transparency over the visible-infrared wavelength range between 550 and 1900 nm. By varying the dopant concentration of F4-TCNQ from 2.5 to 40 mg ml1 MEK, the doping effect can be controlled between Dn ¼ +5.73 1012 cm2 and +1.09 1013 cm2 for initially strongly p-type hydrogen-intercalated graphene grown on 6Hsilicon- carbide substrates, and between Dn ¼ +5.56 1012 cm2 and +1.04 1013 cm2 for initially weakly p-type graphene transferred on silicon samples. This is the first time that truly optical-quality chemical doping of graphene is demonstrated, and the obtained doping values exceed those reported before for F4-TCNQ-based graphene doping by as much as 50%.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000388111900075 Publication Date 2016-10-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 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:136405 Serial 8335
Permanent link to this record
 
 
Author Doğan, F.; Covaci, L.; Kim, W.; Marsiglio, F.
Title Emerging nonequilibrium bound state in spin-current–local-spin scattering Type A1 Journal article
Year 2009 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 80 Issue 10 Pages (down) 104434
Keywords A1 Journal article
Abstract Magnetization reversal is a well-studied problem with obvious applicability in computer hard drives. One can accomplish a magnetization reversal in at least one of two ways: application of a magnetic field or through a spin current. The latter is more amenable to a fully quantum-mechanical analysis. We formulate and solve the problem whereby a spin current interacts with a ferromagnetic Heisenberg spin chain, to eventually reverse the magnetization of the chain. Spin flips are accomplished through both elastic and inelastic scattering. A consequence of the inelastic-scattering channel, when it is no longer energetically possible, is the occurrence of a nonequilibrium bound state, which is an emergent property of the coupled local plus itinerant spin system. For certain definite parameter values the itinerant spin lingers near the local spins for some time, before eventually leaking out as an outwardly diffusing state. This phenomenon results in spin-flip dynamics and filtering properties for this type of system.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000270383100077 Publication Date 2009-09-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121 ISBN Additional Links
Impact Factor 3.836 Times cited Open Access
Notes Approved Most recent IF: 3.836; 2009 IF: 3.475
Call Number UA @ lucian @ Serial 4436
Permanent link to this record
 
 
Author Földi, P.; Benedict, M.G.; Milton Pereira, J.; Peeters, F.M.
Title Dynamics of molecular nanomagnets in time-dependent external magnetic fields: beyond the Landau-Zener-Stückelberg model Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 75 Issue 10 Pages (down) 104430,1-8
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000245329100075 Publication Date 2007-03-30
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; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:64273 Serial 778
Permanent link to this record
 
 
Author Tsirlin, A.A.; Shpanchenko, R.V.; Antipov, E.V.; Bougerol, C.; Hadermann, J.; Van Tendeloo, G.; Schnelle, W.; Rosner, H.
Title Spin ladder compound Pb0.55Cd0.45V2O5: synthesis and investigation Type A1 Journal article
Year 2007 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 76 Issue 10 Pages (down) 104429,1-7
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000249786300074 Publication Date 2007-09-25
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 1 Open Access
Notes Approved Most recent IF: 3.836; 2007 IF: 3.172
Call Number UA @ lucian @ c:irua:65594 Serial 3091
Permanent link to this record
 
 
Author Mulkers, J.; Van Waeyenberge, B.; Milošević, M.V.
Title Tunable Snell's law for spin waves in heterochiral magnetic films Type A1 Journal article
Year 2018 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 97 Issue 10 Pages (down) 104422
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Thin ferromagnetic films with an interfacially induced DMI exhibit nontrivial asymmetric dispersion relations that lead to unique and useful magnonic properties. Here we derive an analytical expression for the magnon propagation angle within the micromagnetic framework and show how the dispersion relation can be approximated with a comprehensible geometrical interpretation in the k space of the propagation of spin waves. We further explore the refraction of spin waves at DMI interfaces in heterochiral magnetic films, after deriving a generalized Snell's law tunable by an in-plane magnetic field, that yields analytical expressions for critical incident angles. The found asymmetric Brewster angles at interfaces of regions with different DMI strengths, adjustable by magnetic field, support the conclusion that heterochiral ferromagnetic structures are an ideal platform for versatile spin-wave guides.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000428238600006 Publication Date 2018-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 20 Open Access
Notes This work was supported by the Research Foundation- Flanders (FWO-Vlaanderen) through Project No. G098917N. Approved Most recent IF: 3.836
Call Number CMT @ cmt @c:irua:150118UA @ admin @ c:irua:150118 Serial 4915
Permanent link to this record
 
 
Author Dobrynin, A.N.; Ievlev, D.N.; Verschoren, G.; Swerts, J.; van Bael, M.J.; Temst, K.; Lievens, P.; Piscopiello, E.; Van Tendeloo, G.; Zhou, S.Q.; Vantomme, A.
Title Atomic-scale modification of hybrid FePt cluster-assembled films Type A1 Journal article
Year 2006 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 73 Issue 10 Pages (down) 104421,1-8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000236467200069 Publication Date 2006-06-10
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 13 Open Access
Notes Approved Most recent IF: 3.836; 2006 IF: 3.107
Call Number UA @ lucian @ c:irua:57736 Serial 187
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Author Lebedev, O.I.; Verbeeck, J.; Van Tendeloo, G.; Shapoval, O.; Belenchuk, A.; Moshnyaga, V.; Damaschke, B.; Samwer, K.
Title Structural phase transitions and stress accommodation in (La0.67Ca0.33MnO3)1.x:(MgO)x composite films Type A1 Journal article
Year 2002 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 66 Issue 10 Pages (down) 104421,1-10
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Composite (La0.67Ca0.33MnO3)(1-x):(MgO)(x) films were prepared by metalorganic aerosol deposition on a (100)MgO substrate for different concentrations of the (MgO) phase (0less than or equal toxless than or equal to0.8). At xapproximate to0.3 a percolation threshold in conductivity is reached, at which an infinite insulating MgO cluster forms around the La0.67Ca0.33MnO3 grains. This yields a drastic increase of the electrical resistance for films with x>0.3. The film structure is characterized by x-ray diffraction and transmission electron microscopy. The local structure of the La0.67Ca0.33MnO3 within the film depends on the MgO concentration which grows epitaxially along the domain boundaries. A different structural phase transition from the orthorhombic Pnma structure to an unusual rhombohedral R (3) over barc structure at the percolation threshold xapproximate to0.3 is found for La0.67Ca0.33MnO3. A three-dimensional stress accommodation in thick films through a phase transition is suggested.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000178460900060 Publication Date 2002-09-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 48 Open Access
Notes Approved Most recent IF: 3.836; 2002 IF: NA
Call Number UA @ lucian @ c:irua:54740 Serial 3250
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Author Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R.
Title Topological energy barrier for skyrmion lattice formation in MnSi Type A1 Journal article
Year 2020 Publication Physical Review B Abbreviated Journal Phys Rev B
Volume 102 Issue 10 Pages (down) 104416-104419
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000568994800005 Publication Date 2020-09-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.7 Times cited 1 Open Access
Notes ; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ; Approved Most recent IF: 3.7; 2020 IF: 3.836
Call Number UA @ admin @ c:irua:171959 Serial 6631
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Author Menezes, R.M.; Mulkers, J.; de Souza Silva, C.C.; Milošević, M.V.
Title Deflection of ferromagnetic and antiferromagnetic skyrmions at heterochiral interfaces Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 10 Pages (down) 104409
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Devising magnetic nanostructures with spatially heterogeneous Dzyaloshinskii-Moriya interaction (DMI) is a promising pathway toward advanced confinement and control of magnetic skyrmions in potential devices. Here we discuss theoretically how a skyrmion interacts with a heterochiral interface using micromagnetic simulations and analytic arguments. We show that a heterochiral interface deflects the trajectory of ferromagnetic (FM) skyrmions, and that the extent of such deflection is tuned by the applied spin-polarized current and the difference in DMI across the interface. Further, we show that this deflection is characteristic of the FM skyrmion, and it is completely absent in the antiferromagnetic (AFM) case. In turn, we reveal that the AFM skyrmion achieves much higher velocities than its FM counterpart, yet experiences far stronger confinement in nanoengineered heterochiral tracks, which reinforces AFM skyrmions as a favorable choice for skyrmion-based devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000460720600005 Publication Date 2019-03-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9969; 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 19 Open Access
Notes ; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and Brazilian Agencies FACEPE under Grant No. APQ-0198-1.05/14, CAPES and CNPq. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:158557 Serial 5203
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Author Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R.T.; Peeters, F.M.
Title Tuning the magnetic anisotropy in single-layer crystal structures 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) 104407
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000360961400004 Publication Date 2015-09-11
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 37 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. C.B. and R.T.S. acknowledge support from TUBITAK Project No. 111T318. ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:127838 Serial 4269
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Author Xie, Y.; Van Tendeloo, M.; Zhu, W.; Peng, L.; Vlaeminck, S.E.
Title Autotrophic nitrogen polishing of secondary effluents : Alkaline pH and residual nitrate control S0-driven denitratation for downstream anammox treatment Type A1 Journal article
Year 2023 Publication Journal of Water Process Engineering Abbreviated Journal
Volume 56 Issue Pages (down) 104402-104409
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Energy-lean nitrogen removal technologies, such as partial nitritation/anammox, often encounter effluent issues due to elevated nitrate and ammonium levels. This study proposed a novel autotrophic polishing strategy coupling sulfur-driven denitratation with anammox. To explore the denitratation potential in obtaining stable and sufficient nitrite accumulation, the effects of pH, residual nitrate level, and biomass-specific nitrate loading rate (BSNLR) were investigated in an S0-packed bed reactor at low hydraulic retention time (i.e., 0.2 h). Implementing pH and residual nitrate control strategies would be easier in practice than BSNLR control to polish secondary effluent. Alkaline pH values could realize successful nitrite accumulation without residual nitrate, and further intensify the accumulation under increased residual nitrate levels. The nitrate level was positively correlated with the nitrite accumulation efficiency. At pH 8.5 and nitrate concentration of 1.0 ± 0.8 mg N L−1, sulfur-driven denitratation could successfully maintain nitrite accumulation of 6.4 ± 1.0 mg NO2−-N L−1, ideally for the downstream anammox in case of residual ammonium levels of around 5 mg N L−1. Since Thiobacillus members play a key role in managing nitrite accumulation, their abundance should be guaranteed in the practical application.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001103341400001 Publication Date 2023-10-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2214-7144 ISBN Additional Links UA library record; WoS full record
Impact Factor 7 Times cited Open Access Not_Open_Access: Available from 18.04.2024
Notes Approved Most recent IF: 7; 2023 IF: NA
Call Number UA @ admin @ c:irua:200036 Serial 8835
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Author Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B.
Title Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 118 Issue 118 Pages (down) 104306
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000361636900031 Publication Date 2015-09-09
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 3 Open Access
Notes 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: 2.068; 2015 IF: 2.183
Call Number c:irua:128729 Serial 4056
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Author Yagmurcukardes, M.; Sahin, H.; Kang, J.; Torun, E.; Peeters, F.M.; Senger, R.T.
Title Pentagonal monolayer crystals of carbon, boron nitride, and silver azide Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 118 Issue 118 Pages (down) 104303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000361636900028 Publication Date 2015-09-08
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 79 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge the support from TUBITAK through Project No. 114F397. ; Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number UA @ lucian @ c:irua:128415 Serial 4223
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Author Farias, G.A.; Costa Filho, R.N.; Peeters, F.M.; Studart, N.
Title Polaron effects in electron channels on a helium film Type A1 Journal article
Year 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 64 Issue Pages (down) 104301
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000170978400033 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 2 Open Access
Notes Approved Most recent IF: 3.836; 2001 IF: NA
Call Number UA @ lucian @ c:irua:37285 Serial 2666
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Author Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E.
Title Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations Type A1 Journal article
Year 2024 Publication Surfaces and interfaces Abbreviated Journal
Volume 46 Issue Pages (down) 104169-9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001206950300001 Publication Date 2024-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2468-0230 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205977 Serial 9150
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Author Singh, S.K.; Srinivasan, S.G.; Neek-Amal, M.; Costamagna, S.; van Duin, A.C.T.; Peeters, F.M.
Title Thermal properties of fluorinated graphene Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 10 Pages (down) 104114-104116
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Large-scale atomistic simulations using the reactive force field approach are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A set of parameters for the reactive force field potential optimized to reproduce key quantum mechanical properties of relevant carbon-fluorine cluster systems are presented. Molecular dynamics simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene, graphane and a sheet of boron nitride. The mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures show that FG is an unrippled system in contrast to the thermal rippling behavior of graphene. The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along armchair and zigzag directions, respectively. DOI: 10.1103/PhysRevB.87.104114
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000316933500002 Publication Date 2013-03-29
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 80 Open Access
Notes ; M.N.-A. is supported by the EU-Marie Curie IIF postdoc Fellowship/299855. This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. S. G. S. and A.C.T.vD. acknowledge support by the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-10-1-0563. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:108495 Serial 3629
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Author Aierken, Y.; Leenaerts, O.; Peeters, F.M.
Title Defect-induced faceted blue phosphorene nanotubes Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages (down) 104104
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The properties of a new class of phosphorene nanotubes (PNT) are investigated by performing first-principles calculations. We demonstrate that it is advantageous to use blue phosphorene in order to make small nanotubes and propose a way to create low-energy PNTs by the inclusion of defect lines. Five different types of defect lines are investigated and incorporated in various combinations. The resulting defect-induced faceted PNTs have negligible bending stresses which leads to a reduction in the formation energy with respect to round PNTs. Our armchair faceted PNTs have similar formation energies than the recently proposed multiphase faceted PNTs, but they have a larger variety of possible structures. Our zigzag faceted PNTs have lower formation energies than round tubes and multiphase faceted nanotubes. The electronic properties of the defect-induced faceted PNTs are determined by the defect lines which control the band gap and the shape of the electronic states at the band edges. These band gaps increase with the radius of the nanotubes and converge to those of isolated defect lines.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000361037200006 Publication Date 2015-09-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 24 Open Access
Notes This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and ser- vices used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, department EWI. Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:127837 Serial 4033
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Author Wang, J.; Zhao, W.-S.; Hu, Y.; Filho, R.N.C.; Peeters, F.M.
Title Charged vacancy in graphene : interplay between Landau levels and atomic collapse resonances Type A1 Journal article
Year 2024 Publication Physical review B Abbreviated Journal
Volume 109 Issue 10 Pages (down) 104103-104106
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interplay between a magnetic field and the Coulomb potential from a charged vacancy on the electron states in graphene is investigated within the tight-binding model. The Coulomb potential removes locally Landau level degeneracy, while the vacancy introduces a satellite level next to the normal Landau level. These satellite levels are found throughout the positive-energy region, but in the negative-energy region, they turn into atomic collapse resonances. Crossings between Landau levels with different angular quantum number m are found. Unlike the point impurity system in which an anticrossing occurs between Landau levels of the same m, in this work anticrossing is found between the normal Landau level and the vacancy-induced level. The atomic collapse resonance hybridizes with the Landau levels. The charge at which the lowest Landau level m = -1, N = 1 crosses E = 0 increases with enhancing magnetic field. A Landau level scaling anomaly occurs when the charge is larger than the critical charge beta 0.6 and this critical charge is independent of the magnetic field.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001199561900008 Publication Date 2024-03-04
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
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:205508 Serial 9137
Permanent link to this record