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Author | Bultinck, E.; Mahieu, S.; Depla, D.; Bogaerts, A. | ||||
Title | Reactive sputter deposition of TiNx films, simulated with a particle-in-cell/Monte Carlo collisions model | Type | A1 Journal article | ||
Year | 2009 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
Volume | 11 | Issue | Pages ![]() |
023039,1-023039,24 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The physical processes in an Ar/N2 magnetron discharge used for the reactive sputter deposition of TiNx thin films were simulated with a 2d3v particle-in-cell/Monte Carlo collisions (PIC/MCC) model. Cathode currents and voltages were calculated self-consistently and compared with experiments. Also, ion fractions were calculated and validated with mass spectrometric measurements. With this PIC/MCC model, the influence of N2/Ar gas ratio on the particle densities and fluxes was investigated, taking into account the effect of the poisoned state of the target. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000263744100001 | Publication Date | 2009-02-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.786 | Times cited | 23 | Open Access | |
Notes | Approved | Most recent IF: 3.786; 2009 IF: 3.312 | |||
Call Number | UA @ lucian @ c:irua:73150 | Serial | 2825 | ||
Permanent link to this record | |||||
Author | Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. | ||||
Title | Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling | Type | A1 Journal Article | ||
Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
Volume | 127 | Issue | 47 | Pages ![]() |
23023-23033 |
Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001111637100001 | Publication Date | 2023-11-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
Call Number | EMAT @ emat @c:irua:201671 | Serial | 8974 | ||
Permanent link to this record | |||||
Author | Villegas, C.E.P.; Tavares, M.R.S.; Hai, G.-Q.; Peeters, F.M. | ||||
Title | Sorting the modes contributing to guidance in strain-induced graphene waveguides | Type | A1 Journal article | ||
Year | 2013 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
Volume | 15 | Issue | Pages ![]() |
023015-11 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We propose a simple way of probing the number of modes contributing to the channeling in graphene waveguides which are formed by a gauge potential produced by mechanical strain. The energy mode structure for both homogeneous and non-homogeneous strain regimes is carefully studied using the continuum description of the Dirac equation. We found that high strain values privilege negative (instead of positive) group velocities throughout the guidance, sorting the types of modes flowing through it. We also show how the effect of a substrate-induced gap competes against the strain. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000314868000002 | Publication Date | 2013-02-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.786 | Times cited | 7 | Open Access | |
Notes | ; This work was supported by FAPESP, CNPq and the Flemish Science Foundation (FWO-VI). ; | Approved | Most recent IF: 3.786; 2013 IF: 3.671 | ||
Call Number | UA @ lucian @ c:irua:107667 | Serial | 3056 | ||
Permanent link to this record | |||||
Author | Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. | ||||
Title | Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones | Type | A1 Journal article | ||
Year | 2021 | Publication | New Journal Of Physics | Abbreviated Journal | New J Phys |
Volume | 23 | Issue | 2 | Pages ![]() |
023007 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000616114900001 | Publication Date | 2021-01-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1367-2630 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.786 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 3.786 | |||
Call Number | UA @ admin @ c:irua:176575 | Serial | 6741 | ||
Permanent link to this record | |||||
Author | Alves, L.L.; Bogaerts, A.; Guerra, V.; Turner, M.M. | ||||
Title | Foundations of modelling of nonequilibrium low-temperature plasmas | Type | A1 Journal article | ||
Year | 2018 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 27 | Issue | 2 | Pages ![]() |
023002 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | This work explains the need for plasma models, introduces arguments for choosing the type of model that better fits the purpose of each study, and presents the basics of the most common nonequilibrium low-temperature plasma models and the information available from each one, along with an extensive list of references for complementary in-depth reading. The paper presents the following models, organised according to the level of multi-dimensional description of the plasma: kinetic models, based on either a statistical particle-in-cell/Monte-Carlo approach or the solution to the Boltzmann equation (in the latter case, special focus is given to the description of the electron kinetics); multi-fluid models, based on the solution to the hydrodynamic equations; global (spatially-average) models, based on the solution to the particle and energy rate-balance equations for the main plasma species, usually including a very complete reaction chemistry; mesoscopic models for plasma–surface interaction, adopting either a deterministic approach or a stochastic dynamical Monte-Carlo approach. For each plasma model, the paper puts forward the physics context, introduces the fundamental equations, presents advantages and limitations, also from a numerical perspective, and illustrates its application with some examples. Whenever pertinent, the interconnection between models is also discussed, in view of multi-scale hybrid approaches. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000425688600001 | Publication Date | 2018-02-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1361-6595 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 17 | Open Access | OpenAccess |
Notes | The authors would like to thank A Tejero-Del-Caz and A Berthelot for their technical contributions in writing the manuscript. This work was partially funded by Portuguese FCT —Fundação para a Ciência e a Tecnologia, under projects UID/ FIS/50010/2013, PTDC/FISPLA/1243/2014 (KIT-PLAS- MEBA) and PTDC/FIS-PLA/1420/2014 (PREMiERE). | Approved | Most recent IF: 3.302 | ||
Call Number | PLASMANT @ plasmant @c:irua:149391 | Serial | 4810 | ||
Permanent link to this record | |||||
Author | Zhao, H.J.; Misko, V.R.; Peeters, F.M. | ||||
Title | Dynamics of self-organized driven particles with competing range interaction | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : E : statistical, nonlinear, and soft matter physics | Abbreviated Journal | Phys Rev E |
Volume | 88 | Issue | 2 | Pages ![]() |
022914-22917 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Nonequilibrium self-organized patterns formed by particles interacting through competing range interaction are driven over a substrate by an external force. We show that, with increasing driving force, the preexisted static patterns evolve into dynamic patterns either via disordered phase or depinned patterns or via the formation of nonequilibrium stripes. Strikingly, the stripes are formed either in the direction of the driving force or in the transverse direction, depending on the pinning strength. The revealed dynamical patterns are summarized in a dynamical phase diagram. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | Woodbury (NY) | Editor | |
Language | Wos | 000323333000014 | Publication Date | 2013-08-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1539-3755;1550-2376; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 23 | Open Access | |
Notes | ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 2.366; 2013 IF: 2.326 | ||
Call Number | UA @ lucian @ c:irua:110743 | Serial | 783 | ||
Permanent link to this record | |||||
Author | van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A. | ||||
Title | Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows | Type | A1 Journal article | ||
Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
Volume | 124 | Issue | 42 | Pages ![]() |
22871-22883 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
Abstract | Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000585970300002 | Publication Date | 2020-10-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | Open Access | OpenAccess | |
Notes | Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182-SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @c:irua:173587 | Serial | 6428 | ||
Permanent link to this record | |||||
Author | Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. | ||||
Title | A first principles study of p-type defects in LaCrO3 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 19 | Issue | 34 | Pages ![]() |
22870-22876 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000408671600026 | Publication Date | 2017-08-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076; 1463-9084 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 16 | Open Access | OpenAccess |
Notes | ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; | Approved | Most recent IF: 4.123 | ||
Call Number | UA @ lucian @ c:irua:145621 | Serial | 4735 | ||
Permanent link to this record | |||||
Author | Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. | ||||
Title | Out-of-plane permittivity of confined water | Type | A1 Journal article | ||
Year | 2020 | Publication | Physical Review E | Abbreviated Journal | Phys Rev E |
Volume | 102 | Issue | 2 | Pages ![]() |
022803 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)]. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000560660400004 | Publication Date | 2020-08-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1539-3755; 1550-2376 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 38 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; | Approved | Most recent IF: NA | ||
Call Number | UA @ admin @ c:irua:171157 | Serial | 6574 | ||
Permanent link to this record | |||||
Author | Vanrompay, H.; Bladt, E.; Albrecht, W.; Béché, A.; Zakhozheva, M.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Bals, S. | ||||
Title | 3D characterization of heat-induced morphological changes of Au nanostars by fast in situ electron tomography | Type | A1 Journal article | ||
Year | 2018 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 10 | Issue | 10 | Pages ![]() |
22792-22801 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | A thorough understanding of the thermal stability and potential reshaping of anisotropic gold nanostars is required for various potential applications. Combination of a tomographic heating holder with fast tilt series acquisition has been used to monitor temperature-induced morphological changes of Au nanostars. The outcome of our 3D investigations can be used as an input for boundary element method simulations, enabling us to investigate the influence of reshaping on the nanostars’ plasmonic properties. Our work leads to a better understanding of the mechanism behind thermal reshaping. In addition, the approach presented here is generic and can hence be applied to a wide variety of nanoparticles made of different materials and with arbitrary morphology. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000453248100010 | Publication Date | 2018-11-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.367 | Times cited | 55 | Open Access | OpenAccess |
Notes | H.V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). E.B. acknowledges a post-doctoral grant from the Research Foundation Flanders (FWO, Belgium). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020. The authors acknowledge funding from European Commission Grant (EUSMI 731019 to S.B., L.M.L.-M. and M.Z. and MUMMERING 765604 to S.B. and M.Z.). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #335078- COLOURATOMS).; Ecas_sara | Approved | Most recent IF: 7.367 | ||
Call Number | EMAT @ emat @c:irua:155718UA @ admin @ c:irua:155718 | Serial | 5071 | ||
Permanent link to this record | |||||
Author | Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K. | ||||
Title | Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh | Type | A1 Journal article | ||
Year | 2021 | Publication | Angewandte Chemie-International Edition | Abbreviated Journal | Angew Chem Int Edit |
Volume | 60 | Issue | 42 | Pages ![]() |
22753-22760 |
Keywords | A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
Abstract | Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000694015700001 | Publication Date | 2021-06-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1433-7851; 0570-0833 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 11.994 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 11.994 | |||
Call Number | UA @ admin @ c:irua:179989 | Serial | 8291 | ||
Permanent link to this record | |||||
Author | Heijkers, S.; Bogaerts, A. | ||||
Title | CO2Conversion in a Gliding Arc Plasmatron: Elucidating the Chemistry through Kinetic Modeling | Type | A1 Journal article | ||
Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 121 | Issue | 41 | Pages ![]() |
22644-22655 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | By means of chemical kinetics modeling, it is possible to elucidate the main dissociation mechanisms of CO2 in a gliding arc plasmatron (GAP). We obtain good agreement between the calculated and experimental conversions and energy efficiencies, indicating that the model can indeed be used to study the underlying mechanisms. The calculations predict that vibration-induced dissociation is the main dissociation mechanism of CO2, but it occurs mainly from the lowest vibrational levels because of fast thermalization of the vibrational distribution. Based on these findings, we propose ideas for improving the performance of the GAP, but testing of these ideas in the simulations reveals that they do not always lead to significant enhancement, because of other side effects, thus illustrating the complexity of the process. Nevertheless, the model allows more insight into the underlying mechanisms to be obtained and limitations to be identified. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000413617900007 | Publication Date | 2017-10-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 6 | Open Access | OpenAccess |
Notes | Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @c:irua:147436 | Serial | 4801 | ||
Permanent link to this record | |||||
Author | Benetti, G.; Caddeo, C.; Melis, C.; Ferrini, G.; Giannetti, C.; Winckelmans, N.; Bals, S.; J Van Bael, M.; Cavaliere, E.; Gavioli, L.; Banfi, F. | ||||
Title | Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films | Type | A1 Journal article | ||
Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 121 | Issue | 121 | Pages ![]() |
22434-22441 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Ultrathin metal nanoparticles coatings, synthesized by gas-phase deposition, are emerging as go-to materials in a variety of fields ranging from pathogens control, sensing to energy storage. Predicting their morphology and mechanical properties beyond a trial-and-error approach is a crucial issue limiting their exploitation in real-life applications. The morphology and mechanical properties of Ag nanoparticles ultrathin films, synthesized by supersonic cluster beam deposition, are here assessed adopting a bottom-up, multi-technique approach. A virtual film model is proposed merging high resolution scanning transmission electron microscopy, supersonic cluster beam dynamics and molecular dynamics simulations. The model is validated against mechanical nanometrology measurements and is readily extendable to metals other than Ag. The virtual film is shown to be a flexible and reliable predictive tool to access morphology-dependent properties such as mesoscale gas-dynamics and elasticity of ultrathin films synthesized by gas-phase deposition. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000413131700072 | Publication Date | 2017-09-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 30 | Open Access | OpenAccess |
Notes | ; All authors thank Prof. Dr. Luciano Colombo for enlightening discussions. C.C. and F.B. acknowledge financial support from the MIUR Futuro in ricerca 2013 Grant in the frame of the ULTRANANO Project (Project No. RBFR13NEA4). F.B., G.F., and C.G. acknowledge support from Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants. F.B. acknowledges financial support from Fondazione E.U.L.O. The authors acknowledge financial support from the European Union through the seventh Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). ; | Approved | Most recent IF: 4.536 | ||
Call Number | EMAT @ emat @c:irua:145828UA @ admin @ c:irua:145828 | Serial | 4706 | ||
Permanent link to this record | |||||
Author | Leus, K.; Concepcion, P.; Vandichel, M.; Meledina, M.; Grirrane, A.; Esquivel, D.; Turner, S.; Poelman, D.; Waroquier, M.; Van Speybroeck, V.; Van Tendeloo, G.; García, H.; Van Der Voort, P.; | ||||
Title | Au@UiO-66 : a base free oxidation catalyst | Type | A1 Journal article | ||
Year | 2015 | Publication | RSC advances | Abbreviated Journal | Rsc Adv |
Volume | 5 | Issue | 5 | Pages ![]() |
22334-22342 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | We present the in situ synthesis of Au nanoparticles within the Zr based Metal Organic Framework, UiO-66. The resulting Au@UiO-66 materials were characterized by means of N-2 sorption, XRPD, UV-Vis, XRF, XPS and TEM analysis. The Au nanoparticles (NP) are homogeneously distributed along the UiO-66 host matrix when using NaBH4 or H-2 as reducing agents. The Au@UiO-66 materials were evaluated as catalysts in the oxidation of benzyl alcohol and benzyl amine employing O-2 as oxidant. The Au@MOF materials exhibit a very high selectivity towards the ketone (up to 100%). Regenerability and stability tests demonstrate that the Au@UiO-66 catalyst can be recycled with a negligible loss of Au species and no loss of crystallinity. In situ IR measurements of UiO-66 and Au@UiO-66-NaBH4, before and after treatment with alcohol, showed an increase in IR bands that can be assigned to a combination of physisorbed and chemisorbed alcohol species. This was confirmed by velocity power spectra obtained from the molecular dynamics simulations. Active peroxo and oxo species on Au could be visualized with Raman analysis. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000350643700005 | Publication Date | 2015-02-19 | |
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 | 3.108 | Times cited | 38 | Open Access | |
Notes | FWO; Hercules; 246791 COUNTATOMS; IAP-PAI | Approved | Most recent IF: 3.108; 2015 IF: 3.840 | ||
Call Number | c:irua:125431 | Serial | 207 | ||
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Author | De Bie, C.; van Dijk, J.; Bogaerts, A. | ||||
Title | The Dominant Pathways for the Conversion of Methane into Oxygenates and Syngas in an Atmospheric Pressure Dielectric Barrier Discharge | Type | A1 Journal article | ||
Year | 2015 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 119 | Issue | 119 | Pages ![]() |
22331-22350 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A one-dimensional fluid model for a dielectric barrier discharge in CH4/O2 and CH4/CO2 gas mixtures is developed. The model describes the gas-phase chemistry for partial oxidation and for dry reforming of methane. The spatially averaged densities of the various plasma species are presented as a function of time and initial gas mixing ratio. Besides, the conversion of the inlet gases and the selectivities of the reaction products are calculated. Syngas, higher hydrocarbons, and higher oxygenates are typically found to be important reaction products. Furthermore, the main underlying reaction pathways for the formation of syngas, methanol, formaldehyde, and other higher oxygenates are determined. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000362385700010 | Publication Date | 2015-09-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 46 | 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 (department EWI), and the Universiteit Antwerpen. The authors also acknowledge financial support from the IAP/7 (Interuniversity Attraction Pole) program “PSI-Physical Chemistry of Plasma- Surface Interactions” by the Belgian Federal Office for Science Policy (BELSPO) and from the Fund for Scientific Research Flanders (FWO). | Approved | Most recent IF: 4.536; 2015 IF: 4.772 | ||
Call Number | c:irua:128774 | Serial | 3960 | ||
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Author | Sobrino Fernandez, M.; Misko, V.R.; Peeters, F.M. | ||||
Title | Self-assembly of Janus particles confined in a channel | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical review : E : statistical, nonlinear, and soft matter physics | Abbreviated Journal | Phys Rev E |
Volume | 89 | Issue | 2 | Pages ![]() |
022306-6 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Janus particles present an important class of building blocks for directional assembly. These are compartmentalized colloids with two different hemispheres. Here, we consider a two-dimensional model of Janus disks consisting of a hydrophobic semicircle and an electro-negatively charged one. Placed in a solution, the hydrophobic sides will attract each other while the charged sides will give rise to a repulsive force. Using molecular dynamics simulations, we study the morphology of these particles when confined in a channel-like environment using a one dimensional harmonic confinement potential. The interest to this system is first of all due to the fact that it could serve as a simple model for membrane formation. Indeed, the recently synthesized new class of artificial amphiphiles, known as Janus dendrimers, were shown to self-assemble in bilayer structures mimicking biological membranes. In turn, Janus particles that combine the amphiphilicity and colloidal rigidity serve as a good model for Janus dendrimers. A variety of ordered membrane-like morphologies are found consisting of single and multiple chain configurations with different orientations of the particles with respect to each other that we summarize in a phase diagram. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | Woodbury (NY) | Editor | |
Language | Wos | 000332179900009 | Publication Date | 2014-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1539-3755;1550-2376; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 11 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and by the “Odysseus” program of the Flemish government and FWO-Vl. ; | Approved | Most recent IF: 2.366; 2014 IF: 2.288 | ||
Call Number | UA @ lucian @ c:irua:115858 | Serial | 2971 | ||
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Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity | Type | A1 Journal article | ||
Year | 2014 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 16 | Issue | 40 | Pages ![]() |
22299-22308 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000343072800042 | Publication Date | 2014-09-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076;1463-9084; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 43 | Open Access | |
Notes | ; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; | Approved | Most recent IF: 4.123; 2014 IF: 4.493 | ||
Call Number | UA @ lucian @ c:irua:120465 | Serial | 2284 | ||
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Author | Abakumov, M.A.; Semkina, A.S.; Skorikov, A.S.; Vishnevskiy, D.A.; Ivanova, A.V.; Mironova, E.; Davydova, G.A.; Majouga, A.G.; Chekhonin, V.P. | ||||
Title | Toxicity of iron oxide nanoparticles : size and coating effects | Type | A1 Journal article | ||
Year | 2018 | Publication | Journal of biochemical and molecular toxicology | Abbreviated Journal | |
Volume | 32 | Issue | 12 | Pages ![]() |
e22225 |
Keywords | A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT) | ||||
Abstract | Toxicological research of novel nanomaterials is a major developmental step of their clinical approval. Since iron oxide magnetic nanoparticles have a great potential in cancer treatment and diagnostics, the investigation of their toxic properties is very topical. In this paper we synthesized bovine serum albumin-coated iron oxide nanoparticles with different sizes and their polyethylene glycol derivative. To prove high biocompatibility of obtained nanoparticles the number of in vitro toxicological tests on human fibroblasts and U251 glioblastoma cells was performed. It was shown that albumin nanoparticles' coating provides a stable and biocompatible shell and prevents cytotoxicity of magnetite core. On long exposure times (48 hours), cytotoxicity of iron oxide nanoparticles takes place due to free radical production, but this toxic effect may be neutralized by using polyethylene glycol modification. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000452532300008 | Publication Date | 2018-10-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1095-6670 | 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:156269 | Serial | 8684 | ||
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Author | Zeng, Y.-J.; Gauquelin, N.; Li, D.-Y.; Ruan, S.-C.; He, H.-P.; Egoavil, R.; Ye, Z.-Z.; Verbeeck, J.; Hadermann, J.; Van Bael, M.J.; Van Haesendonck, C. | ||||
Title | Co-Rich ZnCoO Nanoparticles Embedded in Wurtzite Zn1-xCoxO Thin Films: Possible Origin of Superconductivity | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS applied materials and interfaces | Abbreviated Journal | Acs Appl Mater Inter |
Volume | 7 | Issue | 7 | Pages ![]() |
22166-22171 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Co-rich ZnCoO nanoparticles embedded in wurtzite Zn0.7Co0.3O thin films are grown by pulsed laser deposition on a Si substrate. Local superconductivity with an onset Tc at 5.9 K is demonstrated in the hybrid system. The unexpected superconductivity probably results from Co(3+) in the Co-rich ZnCoO nanoparticles or from the interface between the Co-rich nanoparticles and the Zn0.7Co0.3O matrix. | ||||
Address | Solid State Physics and Magnetism Section, KU Leuven , Celestijnenlaan 200 D, BE-3001 Leuven, Belgium | ||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000363001500007 | Publication Date | 2015-09-21 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1944-8244;1944-8252; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.504 | Times cited | 13 | Open Access | |
Notes | This work has been supported by the Research Foundation − Flanders (FWO, Belgium) as well as by the Flemish Concerted Research Action program (BOF KU Leuven, GOA/14/007). N. G. and J. V. acknowledge funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant 278510 VORTEX. The Qu-Ant-EM microscope was partly funded by the Flemish Hercules Foundation. The work at Shenzhen University was supported by National Natural Science Foundation of China under Grant No. 61275144 and Natural Science Foundation of SZU. Y.-J. Z. acknowledges funding under grant No. SKL2015-12 from the State Key Laboratory of Silicon Materials; ECASJO_; | Approved | Most recent IF: 7.504; 2015 IF: 6.723 | ||
Call Number | c:irua:129195 c:irua:129195UA @ admin @ c:irua:129195 | Serial | 3949 | ||
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Author | Matulis, A.; Masir, M.R.; Peeters, F.M. | ||||
Title | Scattering of a Dirac electron on a mass barrier | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : A : atomic, molecular and optical physics | Abbreviated Journal | Phys Rev A |
Volume | 86 | Issue | 2 | Pages ![]() |
022101 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The interaction of a wave packet (and in particular the wave front) with a mass barrier is investigated in one dimension. We discuss the main features of the wave packet that are inherent to two-dimensional wave packets, such as compression during reflection, penetration in the case when the energy is lower than the height of the barrier, waving tails, precursors, and the retardation of the reflected and penetrated wave packets. These features depend on the wave-packet envelope function which we demonstrate by considering the case of a rectangular wave packet with sharp front and trailing edges and a smooth Gaussian wave packet. The method of Fourier integral for obtaining the nonstationary solutions is used. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000306991200001 | Publication Date | 2012-08-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1050-2947;1094-1622; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.925 | Times cited | 9 | Open Access | |
Notes | ; This research was supported by the Flemish Science Foundation (FWO-Vl) and (in part) by the Lithuanian Science Council under Project No. MIP-79/2010. ; | Approved | Most recent IF: 2.925; 2012 IF: 3.042 | ||
Call Number | UA @ lucian @ c:irua:100822 | Serial | 2948 | ||
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Author | Tikhomirov, V.K.; Rodriguez, V.D.; Kutznetsov, D.; Kirilenko, D.; Van Tendeloo, G.; Moshchalkov, V.V. | ||||
Title | Preparation and luminescence of bulk oxyfluoride glasses doped with Ag nanoclusters | Type | A1 Journal article | ||
Year | 2010 | Publication | Optics express | Abbreviated Journal | Opt Express |
Volume | 18 | Issue | 21 | Pages ![]() |
22032-22040 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | Bulk oxyfluoride glasses doped with Ag nanoclusters have been prepared using the melt quenching technique. When pumped in the absorption band of Ag nanoclusters between 300 to 500 nm, these glasses emit a very broad luminescence band covering all the visible range with a weak tail extending into the near infrared. The maximum of the luminescence band and its color shifts to the blue with a shortening of the excitation wavelength and an increasing ratio of oxide to fluoride components, resulting in white color luminescence at a particular ratio of oxide to fluoride; with a quantum yield above 20%. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000283686500057 | Publication Date | 2010-10-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1094-4087; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.307 | Times cited | 74 | Open Access | |
Notes | Methusalem | Approved | Most recent IF: 3.307; 2010 IF: 3.753 | ||
Call Number | UA @ lucian @ c:irua:85802 | Serial | 2698 | ||
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Author | Mlinar, V.; Peeters, F.M. | ||||
Title | Optical properties of (In,Ga)As capped InAs quantum dots grown on [11k] substrates | Type | A1 Journal article | ||
Year | 2007 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 91 | Issue | Pages ![]() |
021910,1-3 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000248017300025 | Publication Date | 2007-07-12 | |
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 | 9 | Open Access | |
Notes | Approved | Most recent IF: 3.411; 2007 IF: 3.596 | |||
Call Number | UA @ lucian @ c:irua:69643 | Serial | 2476 | ||
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Author | Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. | ||||
Title | On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature | Type | A1 Journal article | ||
Year | 2012 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 116 | Issue | 41 | Pages ![]() |
21856-21863 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000309902100026 | Publication Date | 2012-09-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 27 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2012 IF: 4.814 | |||
Call Number | UA @ lucian @ c:irua:102167 | Serial | 2458 | ||
Permanent link to this record | |||||
Author | Huygh, S.; Bogaerts, A.; Neyts, E.C. | ||||
Title | How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001) | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 120 | Issue | 120 | Pages ![]() |
21659-21669 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied using DFT by means of the generalized gradient approximation using the Perdew−Burcke−Ernzerhof (PBE)-functional and applying corrections for long-range dispersion interactions. Different stable adsorption configurations were identified for the fully oxidized surface. The most stable adsorption configuration is the monodentated carbonate-like structure. Small energy barriers were identified for the conversion of a physisorbed to a chemisorbed configuration. CO2 dissociation is found to be unfeasible on the stoichiometric surface. The introduction of oxygen vacancy defects gives rise to new highly stable adsorption configurations with a stronger activation of the C−O bonds. This leads to the possibility of exothermic dissociation of CO2 with barriers up to 22.2 kcal/mol, corresponding to chemical lifetimes of less than 4 s at 300 K. These reactions cause a CO molecule to be formed, which will easily desorb, and the reduced surface to become oxidized. It is clear that oxygen vacancy defects play a key role in the catalytic activity of an anatase (001) surface. Oxygen vacancies play an important role in the dissociation of CO2 on the anatase (001) surface, and will play a significant role in complex problems, such as the catalytic conversion of CO2 to value-added chemicals. |
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Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000384626800055 | Publication Date | 2016-09-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 49 | Open Access | |
Notes | Stijn Huygh is funded as an aspirant of the Research Foundation Flanders (FWO, project number 11C0115N). This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:136164 | Serial | 4291 | ||
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Author | Kong, M.; Partoens, B.; Peeters, F.M. | ||||
Title | Topological defects and nonhomogeneous melting of large two-dimensional Coulomb clusters | Type | A1 Journal article | ||
Year | 2003 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 67 | Issue | 2 | Pages ![]() |
021608,1-8 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000181520200051 | Publication Date | 2003-02-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1063-651X;1095-3787; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 45 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2003 IF: 2.202 | |||
Call Number | UA @ lucian @ c:irua:62441 | Serial | 3677 | ||
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Author | Martínez-Dueñas, E.J.R.; de Jong van Coevorden, C.M.; Stukach, O.V.; Panokin, N.V.; Gielis, J.; Caratelli, D. | ||||
Title | Electromagnetic modeling and design of a novel class of complementary split‐ring resonators | Type | A1 Journal article | ||
Year | 2019 | Publication | International journal of RF and microwave computer-aided engineering | Abbreviated Journal | |
Volume | 29 | Issue | 4 | Pages ![]() |
e21582 |
Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
Abstract | This research study reports the assessment of complementary split ring resonators based on Gielis transformation as basic elements for the design of high‐performance microwave components in printed technology. From the electromagnetic simulation of said structures, suitable equivalent circuit models are extracted and analyzed. Physical prototypes are fabricated and tested for design validation. The obtained results confirm that the adoption of supershaped geometries enables the synthesis of very compact scalable microwave filters. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000460308500020 | Publication Date | 2018-11-19 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1096-4290 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:155021 | Serial | 7867 | ||
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Author | Ferreira, W.P.; Partoens, B.; Peeters, F.M.; Farias, G.A. | ||||
Title | Structural phase transitions and unusual melting behavior in a classical two-dimensional Coulomb bound cluster | Type | A1 Journal article | ||
Year | 2005 | Publication | Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics | Abbreviated Journal | Phys Rev E |
Volume | 71 | Issue | Pages ![]() |
021501,1-4 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000228245700023 | Publication Date | 2005-02-09 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1539-3755;1550-2376; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 8 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2005 IF: 2.418 | |||
Call Number | UA @ lucian @ c:irua:62445 | Serial | 3251 | ||
Permanent link to this record | |||||
Author | Retuerto, M.; Calle-Vallejo, F.; Pascual, L.; Lumbeeck, G.; Fernandez-Diaz, M.T.; Croft, M.; Gopalakrishnan, J.; Pena, M.A.; Hadermann, J.; Greenblatt, M.; Rojas, S. | ||||
Title | La1.5Sr0.5NiMn0.5Ru0.5O6 double perovskite with enhanced ORR/OER bifunctional catalytic activity | Type | A1 Journal article | ||
Year | 2019 | Publication | ACS applied materials and interfaces | Abbreviated Journal | Acs Appl Mater Inter |
Volume | 11 | Issue | 24 | Pages ![]() |
21454-21464 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
Abstract | Perovskites (ABO(3)) with transition metals in active B sites are considered alternative catalysts for the water oxidation to oxygen through the oxygen evolution reaction (OER) and for the oxygen reduction through the oxygen reduction reaction (ORR) back to water. We have synthesized a double perovskite (A(2)BB'O-6) with different cations in A, B, and B' sites, namely, ((La15Sr0.5)-Sr-.)(A)(Ni0.5Mn0.5)(B)(Ni0.5Ru0.5)(B)O-6 (LSNMR), which displays an outstanding OER/ORR bifunctional performance. The composition and structure of the oxide has been determined by powder X-ray diffraction, powder neutron diffraction, and transmission electron microscopy to be monoclinic with the space group P2(1)/n and with cationic ordering between the ions in the B and B' sites. X-ray absorption near-edge spectroscopy suggests that LSNMR presents a configuration of similar to Ni2+, similar to Mn4+, and similar to Ru5+. This bifunctional catalyst is endowed with high ORR and OER activities in alkaline media, with a remarkable bifunctional index value of similar to 0.83 V (the difference between the potentials measured at -1 mA cm(-2) for the ORR and +10 mA cm(-2) for the OER). The ORR onset potential (E-onset) of 0.94 V is among the best reported to date in alkaline media for ORR-active perovskites. The ORR mass activity of LSNMR is 1.1 A g(-1) at 0.9 V and 7.3 A g(-1) at 0.8 V. Furthermore, LSNMR is stable in a wide potential window down to 0.05 V. The OER potential to achieve a current density of 10 mA cm(-2) is 1.66 V. Density functional theory calculations demonstrate that the high ORR/OER activity of LSNMR is related to the presence of active Mn sites for the ORR- and Ru-active sites for the OER by virtue of the high symmetry of the respective reaction steps on those sites. In addition, the material is stable to ORR cycling and also considerably stable to OER cycling. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472683300019 | Publication Date | 2019-05-30 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1944-8244 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.504 | Times cited | 12 | Open Access | |
Notes | ; This work was supported by the ENE2016-77055-C3-3-R project from the Spanish Ministry of Economy and Competitiveness (MINECO) and PIE 201480E122 from CSIC. M.R. thanks MINECO's Juan de la Cierva program for a grant (FPDI-2013-17582). F.C.-V. thanks the Spanish MEC for a Ramon y Cajal research contract (RYC-2015-18996). M.G. acknowledges the support from NSF-DMR-1507252 grant, NJ, USA. ; | Approved | Most recent IF: 7.504 | ||
Call Number | UA @ admin @ c:irua:161320 | Serial | 5400 | ||
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Author | Ferreira, W.P.; Munarin, F.F.; Nelissen, K.; Costa, R.N.; Peeters, F.M.; Farias, G.A. | ||||
Title | Structure, normal mode spectra, and mixing of a binary system of charged particles confined in a parabolic trap | Type | A1 Journal article | ||
Year | 2005 | Publication | Physical review : E : statistical, nonlinear, and soft matter physics | Abbreviated Journal | Phys Rev E |
Volume | 72 | Issue | 2 Part 1 | Pages ![]() |
021406-21413 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We study the mixing of two different kinds of particles, having different charge and/or mass, interacting through a pure Coulomb potential, and confined in a parabolic trap. The structure of the cluster and its normal mode spectrum are analyzed as a function of the ratio of the charges (mass ratio) of the two types of particles. We show that particles are not always arranged in a shell structure. Mixing of the particles goes hand in hand with a large number of metastable states. The normal modes of the system are obtained, and we find that some of the special modes can be tuned by varying the ratio between the charges (masses) of the two species. The degree of mixing of the two type of particles is summarized in a phase diagram, and an order parameter that describes quantitatively the mixing between particles is defined. | ||||
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Publisher | American Institute of Physics | Place of Publication | Woodbury (NY) | Editor | |
Language | Wos | 000231564000031 | Publication Date | 2005-08-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1539-3755;1550-2376; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.366 | Times cited | 25 | Open Access | |
Notes | Approved | Most recent IF: 2.366; 2005 IF: 2.418 | |||
Call Number | UA @ lucian @ c:irua:103149 | Serial | 3306 | ||
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Author | Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A. | ||||
Title | Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of vacuum science and technology: A: vacuum surfaces and films | Abbreviated Journal | J Vac Sci Technol A |
Volume | 33 | Issue | 33 | Pages ![]() |
021310 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition. | ||||
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Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000355739500026 | Publication Date | 2015-01-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0734-2101;1520-8559; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.374 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.374; 2015 IF: 2.322 | |||
Call Number | c:irua:122650 | Serial | 2107 | ||
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