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Author |
Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. |
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Title |
Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
94 |
Pages |
094424 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. |
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Wos |
000383860700004 |
Publication Date |
2016-09-20 |
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Series Issue |
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Edition |
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ISSN |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:137122 |
Serial |
4468 |
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Permanent link to this record |
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Author |
Mercer, Er.; Van Alphen, S.; van Deursen, Cf.a.m.; Righart, Tw.h.; Bongers, Wa.; Snyders, R.; Bogaerts, A.; van de Sanden, Mc.m.; Peeters, Fj.j. |
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Title |
Post-plasma quenching to improve conversion and energy efficiency in a CO2 microwave plasma |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Fuel |
Abbreviated Journal |
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Volume |
334 |
Issue |
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Pages |
126734 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Transforming CO2 into value-added chemicals is crucial to realizing a carbon–neutral economy, and plasma-based conversion, a Power-2-X technology, offers a promising route to realizing an efficient and scalable process. This paper investigates the effects of post-plasma placement of a converging–diverging nozzle in a vortex-stabilized 2.45 GHz CO2 microwave plasma reactor to increase energy efficiency and conversion. The CDN leads to a 21 % relative increase in energy efficiency (31 %) and CO2 conversion (13 %) at high flow rates and near-atmospheric conditions. The most significant performance improvement was seen at low flow rates and sub-atmospheric pressure (300 mbar), where energy efficiency was 23 % and conversion was 28 %, a 71 % relative increase over conditions without the CDN. Using CFD simulations, we found that the CDN produces a change in the flow geometry, leading to a confined temperature profile at the height of the plasma, and forced extraction of CO to the post-CDN region. |
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Wos |
000891307400008 |
Publication Date |
2022-11-26 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0016-2361 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
This research was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No 810182 – SCOPE ERC Synergy project) and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. In addition, this work has been carried out as part of the Plasma Power to Gas research program with reference 15325, which is by the Netherlands Organization for Scientific Research (NWO) and Alliander N.V. |
Approved |
Most recent IF: 7.4; 2023 IF: 4.601 |
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Call Number |
PLASMANT @ plasmant @c:irua:192784 |
Serial |
7235 |
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Permanent link to this record |
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Author |
Nematollahi, P. |
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Title |
Selectivity of Mo-NC sites for electrocatalytic N₂ reduction : a function of the single atom position on the surface and local carbon topologies |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Applied surface science |
Abbreviated Journal |
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Volume |
612 |
Issue |
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Pages |
155908-155909 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Transition metal (TM) doped two-dimensional single-atom catalysts are known as a promising class of catalysts for electrocatalytic gas conversion. However, the detailed mechanisms that occur at the surface of these catalysts are still unknown. In the present work, we simulate three Mo-doped nitrogenated graphene structures. In each catalyst, the position of the Mo active site and the corresponding local carbon topologies are different, i.e. MoN4C10 with in-plane Mo atom, MoN4C8 in which Mo atom bridges two adjacent armchair-like graphitic edges, and MoN2C3 in which Mo is doped at the edge of the graphene sheet. Using Density Functional Theory (DFT) calculations we discuss the electrocatalytic activity of Mosingle bondNsingle bondC structures for nitrogen reduction reaction (NRR) with a focus on unraveling the corresponding mechanisms concerning different Mo site positions and C topologies. Our results indicate that the position of the active site centers has a great effect on its electrocatalytic behavior. The gas phase N2 efficiently reduces to ammonia on MoN4C8 via the distal mechanism with an onset potential of −0.51 V. We confirm that the proposed pyridinic structure, MoN4C8, can catalyze NRR effectively with a low overpotential of 0.35 V. |
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Wos |
000901469900003 |
Publication Date |
2022-11-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 6.7; 2023 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:192430 |
Serial |
7275 |
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Author |
Clima, S.; Chen, Y.Y.; Degraeve, R.; Mees, M.; Sankaran, K.; Govoreanu, B.; Jurczak, M.; De Gendt, S.; Pourtois, G. |
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Title |
First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
100 |
Issue |
13 |
Pages |
133102-133102,4 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690] |
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American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000302230800060 |
Publication Date |
2012-03-26 |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
63 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
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Call Number |
UA @ lucian @ c:irua:97786 |
Serial |
1214 |
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Permanent link to this record |
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Author |
Heyne, M.H. |
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Title |
Chemistry and plasma physics challenges for 2D materials technology |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
167 p. |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Transition-metal dichalcogenides such as MoS2 or WS2 are semiconducting materials with a layered structure. One single layer consists of a plane of metal atoms terminated on the top and bottom by the chalcogen atoms sulfur, selenium, or tellurium. These layers show strong in-plane covalent bonding, whereas the Van-der-Waals bonds in between adjacent layers are weak. Those weak bonds allow the microcleavage and extraction of a monolayer. Transistors built on such monolayer nanosheets are promising due to high electrostatic controllability in comparison to a bulk semiconductor. This is important for fast switching speed and low-power consumption in the OFF-state. Nonetheless, prototypes of such nanosheet transistors show non-idealities due to the fabrication process. Closed films on a large area cannot be obtained by mechanical exfoliation from mm-sized crystals. For wafer-level processing, synthetic growth methods are needed. It is a challenge to obtain a few layer thick crystals with large lateral grains or even without grain boundaries with synthetic growth techniques. This requires pre-conditioned monocrystalline substrates, high-temperature deposition, and polymer-assisted transfer to other target substrates after the growth. Such transfer is a source of cracks in the film and degrades the layers' promising properties by residual polymer from the bond material. Apart from transfer, patterning of the stacked 2D layers is necessary to build devices. The patterning of a 2D material itself or another material on top of it is challenging. The integration of the nanosheets into miniaturized devices cannot be done by conventional continuous-wave dry etching techniques due to the absence of etch stop layers and the vulnerability of these thin layers. To eliminate these issues in growth and integration, we explored the deposition methods on wafer-level and low-damage integration schemes. To this end, we studied the growth of MoS2 by a hybrid physical-chemical vapor deposition for which metal layers were deposited and subsequently sulfurized in H2S to obtain large area 2D layers. The impact of sulfurization temperature, time, partial H2S pressure, and H2 addition on the stoichiometry, crystallinity, and roughness were explored. Furthermore, a selective low-temperature deposition and conversion process at 450 °C for WS2 by the precursors WF6, H2S, and Si was considered. Si was used as a reducing agent for WF6 to deposit thin W films and H2S sulfurized this film in situ. The impact of the reducing agent amount, its surface condition, the temperature window, and the necessary time for the conversion of Si into W and W into WS2 were studied. Further quality improvement strategies on the WS2 were implemented by using extra capping layers in combination with annealing. Capping layers such as Ni and Co for metal-induced crystallization were compared to dielectric capping layers. The impact of the metal capping layer and its thickness on the recrystallization was evaluated. The dielectric capping layer's property to suppress sulfur loss under high temperature was explored. The annealings, which were done by rapid thermal annealing and nanosecond laser annealing, were discussed. Eventually, the fabrication of a heterostack with a MoS2 base layer and selectively grown WS2 was studied. Atomic layer etching was identified as attractive technique to remove the solid precursor Si from MoS2 in a layer-by-layer fashion. The in-situ removal of native SiO2 and the impact towards MoS2 was determined. The created patterned Si on MoS2 was then converted into patterned WS2 on MoS2 by the selective WF6/H2S process developed earlier. This procedure offers an attractive, scalable way to enable the fabrication of 2D devices with CMOS-compatible processes and contributes essential progress in the field 2D materials technology. |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:162027 |
Serial |
7662 |
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Permanent link to this record |
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Author |
Privat-Maldonado, A.; Bengtson, C.; Razzokov, J.; Smits, E.; Bogaerts, A. |
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Title |
Modifying the Tumour Microenvironment: Challenges and Future Perspectives for Anticancer Plasma Treatments |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Cancers |
Abbreviated Journal |
Cancers |
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Volume |
11 |
Issue |
12 |
Pages |
1920 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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Abstract |
Tumours are complex systems formed by cellular (malignant, immune, and endothelial cells, fibroblasts) and acellular components (extracellular matrix (ECM) constituents and secreted factors). A close interplay between these factors, collectively called the tumour microenvironment, is required to respond appropriately to external cues and to determine the treatment outcome. Cold plasma (here referred as ‘plasma’) is an emerging anticancer technology that generates a unique cocktail of reactive oxygen and nitrogen species to eliminate cancerous cells via multiple mechanisms of action. While plasma is currently regarded as a local therapy, it can also modulate the mechanisms of cell-to-cell and cell-to-ECM communication, which could facilitate the propagation of its effect in tissue and distant sites. However, it is still largely unknown how the physical interactions occurring between cells and/or the ECM in the tumour microenvironment affect the plasma therapy outcome. In this review, we discuss the effect of plasma on cell-to-cell and cell-to-ECM communication in the context of the tumour microenvironment and suggest new avenues of research to advance our knowledge in the field. Furthermore, we revise the relevant state-of-the-art in three-dimensional in vitro models that could be used to analyse cell-to-cell and cell-to-ECM communication and further strengthen our understanding of the effect of plasma in solid tumours. |
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Wos |
000507382100097 |
Publication Date |
2019-12-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2072-6694 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
Figure 4 was created using resources from the ‘Mind the Graph’ platform, free trial version. Spheroid image obtained in collaboration with Sander Bekeschus (INP Greifswald, Germany); organoid image kindly provided by Christophe Deben (Center for Oncological Research, University of Antwerp, Belgium). |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:164892 |
Serial |
5437 |
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Permanent link to this record |
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Author |
Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. |
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Title |
Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
8 |
Issue |
3 |
Pages |
034017 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. |
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Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
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Wos |
000411460400001 |
Publication Date |
2017-09-22 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.808 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.808 |
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Call Number |
UA @ lucian @ c:irua:146741 |
Serial |
4785 |
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Permanent link to this record |
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Author |
Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A. |
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Title |
Can plasma be formed in catalyst pores? A modeling investigation |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
185 |
Issue |
185 |
Pages |
56-67 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process. |
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Wos |
000369452000006 |
Publication Date |
2015-12-11 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0926-3373 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
75 |
Open Access |
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Notes |
This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.446 |
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Call Number |
c:irua:129808 |
Serial |
3984 |
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Author |
Shirazi, M.; Neyts, E.C.; Bogaerts, A. |
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Title |
DFT study of Ni-catalyzed plasma dry reforming of methane |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
205 |
Issue |
205 |
Pages |
605-614 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals. |
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Wos |
000393931000063 |
Publication Date |
2017-01-05 |
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Edition |
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ISSN |
0926-3373 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
26 |
Open Access |
OpenAccess |
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Notes |
Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish |
Approved |
Most recent IF: 9.446 |
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Call Number |
PLASMANT @ plasmant @ c:irua:139514 |
Serial |
4343 |
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Permanent link to this record |
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Author |
Almohammadi, G.; O'Modhrain, C.; Kelly, S.; Sullivan, J.A. |
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Title |
Ti-doped SBA-15 catalysts used in phenol oxidation reactions |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
ACS Omega |
Abbreviated Journal |
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|
|
Volume |
5 |
Issue |
1 |
Pages |
791-798 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Two Ti-SBA-15 catalysts are synthesized using techniques that should either deposit Ti atoms specifically at the SBA-15 surface or allow Ti-containing species to exist at both the surface and within the bulk of SBA-15. The materials have been characterized by Fourier transform infrared (FTIR), Raman and UV visible spectroscopies, transmission electron microscopy, scanning electron microscopy/energy-dispersive X-ray spectrometry microscopies, and N-2 physisorption experiments. They have been applied in the total oxidation of phenol under catalytic wet air oxidation (CWAO) conditions and using photo- and plasma promotion. The materials retain the structure of SBA-15 following the doping in both cases and Ti incorporation is confirmed. The nature of the incorporated Ti remains unclear-with evidence for anatase TiO2 (from Raman and UV vis analysis) and evidence for atomically dispersed Ti from FTIR. In terms of reactivity, the presence of Ti in the in situ-prepared catalyst improves reactivity in the photopromoted reaction (increasing conversion from 28 to 60%), while both Ti catalysts improve reactivity in the CWAO reaction (by 7% over the in situ catalyst and by 25% over the grafted material). The presence of Ti has no beneficial effect on conversion in the plasma-promoted reaction. Here, however, Ti does affect the nature of the oxidized intermediates formed during the total phenol oxidation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000507578300086 |
Publication Date |
2019-12-30 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2470-1343 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.1 |
Times cited |
|
Open Access |
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Notes |
; The KSA Ministry of Higher Education is acknowledged for providing G.A.'s studentship, and IRC funded the plasma work under grant ref: GOIPD/2017/1000. ; |
Approved |
Most recent IF: 4.1; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:166578 |
Serial |
6629 |
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Permanent link to this record |
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Author |
van den Broek, B.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
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Title |
Current-voltage characteristics of armchair Sn nanoribbons |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physica status solidi: rapid research letters |
Abbreviated Journal |
Phys Status Solidi-R |
|
|
Volume |
8 |
Issue |
11 |
Pages |
931-934 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Two-dimensional group-IV lattices silicene and germanene are known to share many of graphene's remarkable mechanical and electronic properties. Due to the out-of-plane buckling of the former materials, there are more means of electronic funtionalization, e.g. by applying uniaxial strain or an out-of-plane electric field. We consider monolayer hexagonal Sn (stanene) as an ideal candidate to feasibly implement and exploit graphene physics for nanoelectronic applications: with increased out-of-plane buckling and sizable spin-orbit coupling it lends itself to improved Dirac cone engineering. We investigate the ballistic charge transport regime of armchair Sn nanoribbons, classified according to the ribbon width W = {3m – 1, 3m, 3m + 1} with integer m. We study transport through (non-magnetic) armchair ribbons using a combination of density functional theory and non-equilibrium Green's functions. Sn ribbons have earlier current onsets and carry currents 20% larger than C/Si/Ge-nanoribbons as the contact resistance of these ribbons is found to be comparable. ((c) 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim) |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000345274300009 |
Publication Date |
2014-09-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1862-6254; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.032 |
Times cited |
9 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.032; 2014 IF: 2.142 |
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Call Number |
UA @ lucian @ c:irua:122148 |
Serial |
594 |
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Permanent link to this record |
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Author |
Yu, H.; Schaekers, M.; Chew, S.A.; Eyeraert, J.-L.; Dabral, A.; Pourtois, G.; Horiguchi, N.; Mocuta, D.; Collaert, N.; De Meyer, K. |
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Title |
Titanium (germano-)silicides featuring 10-9 Ω.cm2 contact resistivity and improved compatibility to advanced CMOS technology |
Type |
P1 Proceeding |
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Year |
2018 |
Publication |
2018 18th International Workshop On Junction Technology (iwjt) |
Abbreviated Journal |
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|
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Volume |
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Issue |
|
Pages |
80-84
T2 - 18th International Workshop on Junction |
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Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
uIn this work, we discuss three novel Ti (germano-)silicidation techniques featuring respectively the pre-contact amorphization implantation (PCAI), the TiSi co-deposition, and Ti atomic layer deposition (ALD). All three techniques form TiSix(Ge-y) contacts with ultralow contact resistivity (rho(c)) of (1-3)x10(-9) Omega.cm(2) on both highly doped n-Si and p-SiGe substrates: these techniques meet rho(c) requirement of 5-14 nm CMOS technology and feature unified CMOS contact solutions. We further discuss the compatibility of these techniques to the realistic CMOS transistor fabrication. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000502768600020 |
Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-5386-4511-6; 978-1-5386-4511-6 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
|
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:165190 |
Serial |
8673 |
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Permanent link to this record |
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Author |
Hardy, A.; Van Elshocht, S.; De Dobbelaere, C.; Hadermann, J.; Pourtois, G.; De Gendt, S.; Afanas'ev, V.V.; Van Bael, M.K. |
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Title |
Properties and thermal stability of solution processed ultrathin, high-k bismuth titanate (Bi2Ti2O7) films |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Materials research bulletin |
Abbreviated Journal |
Mater Res Bull |
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Volume |
47 |
Issue |
3 |
Pages |
511-517 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ultrathin bismuth titanate films (Bi2Ti2O7, 5-25 nm) are deposited onto SiO2/Si substrates by aqueous chemical solution deposition and their evolution during annealing is studied. The films crystallize into a preferentially oriented, pure pyrochlore phase between 500 and 700 degrees C, depending on the film thickness and the total thermal budget. Crystallization causes a strong increase of surface roughness compared to amorphous films. An increase of the interfacial layer thickness is observed after anneal at 600 degrees C, together with intermixing of bismuth with the substrate as shown by TEM-EDX. The band gap was determined to be similar to 3 eV from photoconductivity measurements and high dielectric constants between 30 and 130 were determined from capacitance voltage measurements, depending on the processing conditions. (C) 2012 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000301994100001 |
Publication Date |
2012-01-10 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0025-5408; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.446 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 2.446; 2012 IF: 1.913 |
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Call Number |
UA @ lucian @ c:irua:97797 |
Serial |
2727 |
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Permanent link to this record |
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Author |
Attri, P.; Razzokov, J.; Yusupov, M.; Koga, K.; Shiratani, M.; Bogaerts, A. |
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Title |
Influence of osmolytes and ionic liquids on the Bacteriorhodopsin structure in the absence and presence of oxidative stress: A combined experimental and computational study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
International Journal Of Biological Macromolecules |
Abbreviated Journal |
Int J Biol Macromol |
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Volume |
148 |
Issue |
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Pages |
657-665 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Understanding the folding and stability of membrane proteins is of great importance in protein science. Recently, osmolytes and ionic liquids (ILs) are increasingly being used as drug delivery systems in the biopharmaceutical industry. However, the stability of membrane proteins in the presence of osmolytes and ILs is not yet fully understood. Besides, the effect of oxidative stress on membrane proteins with osmolytes or ILs has not been investigated. Therefore, we studied the influence of osmolytes and ILs as co-solvents on the stability of a model membrane protein (i.e., Bacteriorhodopsin in purple membrane of Halobacterium salinarum), using UV–Vis spectroscopy and molecular dynamics (MD) simulations. The MD simulations allowed us to determine the flexibility and solvent accessible surface area (SASA) of Bacteriorhodopsin protein in the presence and/or absence of cosolvents, as well as to carry out principal component analysis (PCA) to identify the most important movements in this protein. In addition, by means of UV–Vis spectroscopy we studied the effect of oxidative stress generated by cold atmospheric plasma on the stability of Bacteriorhodopsin in the presence and/or absence of co-solvents. This study is important for a better understanding of the stability of proteins in the presence of oxidative stress. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000522094600066 |
Publication Date |
2020-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0141-8130 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.2 |
Times cited |
|
Open Access |
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Notes |
Horizon2020, 743546 ; JSPS, 19H05462 16H03895 ; Nagoya University; We gratefully acknowledge the European Marie Skłodowska-Curie Individual Fellowship “Anticancer-PAM” within Horizon2020 (grant number 743546). This work was also supported by JSPS-KAKENHI 19H05462 and 16H03895, the joint usage/research program of Center for Low-temperature Plasma Science, Nagoya University and also supported by JSPS and RCL under the Japan-Lithuania Research Cooperative Program. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. |
Approved |
Most recent IF: 8.2; 2020 IF: 3.671 |
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Call Number |
PLASMANT @ plasmant @c:irua:165585 |
Serial |
5444 |
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Permanent link to this record |
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Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
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Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000275751900020 |
Publication Date |
2010-02-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.815 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
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Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
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Permanent link to this record |
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Author |
Bal, K.M.; Huygh, S.; Bogaerts, A.; Neyts, E.C. |
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Title |
Effect of plasma-induced surface charging on catalytic processes: application to CO2activation |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
27 |
Issue |
2 |
Pages |
024001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Understanding the nature and effect of the multitude of plasma–surface interactions in plasma catalysis is a crucial requirement for further process development and improvement. A particularly intriguing and rather unique property of a plasma-catalytic setup is the ability of the plasma to modify the electronic structure, and hence chemical properties, of the catalyst through charging, i.e. the absorption of excess electrons. In this work, we develop a quantum chemical model based on density functional theory to study excess negative surface charges in a heterogeneous catalyst exposed to a plasma. This method is specifically applied to investigate plasma-catalytic CO2 activation on supported M/Al2O3 (M=Ti, Ni, Cu) single atom catalysts. We find that (1) the presence of a negative surface charge dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO2 to CO and oxygen, and (2) the relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity. These results strongly point to plasma-induced surface charging of the catalyst as an important factor contributing to the plasma-catalyst synergistic effects frequently reported for plasma catalysis. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000424520100001 |
Publication Date |
2018-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
19 |
Open Access |
OpenAccess |
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Notes |
KMB is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation—Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government— department EWI. |
Approved |
Most recent IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:149285 |
Serial |
4813 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. |
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Title |
Establishing uniform acceptance in force biased Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
J Chem Theory Comput |
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Volume |
8 |
Issue |
6 |
Pages |
1865-1869 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000305092400002 |
Publication Date |
2012-05-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1549-9618;1549-9626; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.245 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 5.245; 2012 IF: 5.389 |
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Call Number |
UA @ lucian @ c:irua:99090 |
Serial |
1082 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
On the time scale associated with Monte Carlo simulations |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
141 |
Issue |
20 |
Pages |
204104 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000345641400005 |
Publication Date |
2014-11-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606;1089-7690; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
26 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 2014 IF: 2.952 |
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Call Number |
UA @ lucian @ c:irua:120667 |
Serial |
2459 |
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Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C. |
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Title |
How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
9 |
Issue |
9 |
Pages |
1653-1661 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000395422800036 |
Publication Date |
2016-12-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations. |
Approved |
Most recent IF: 7.367 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140091 |
Serial |
4417 |
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Permanent link to this record |
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Author |
Biswas, A.N.; Winter, L.R.; Loenders, B.; Xie, Z.; Bogaerts, A.; Chen, J.G. |
|
|
Title |
Oxygenate Production from Plasma-Activated Reaction of CO2and Ethane |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Acs Energy Letters |
Abbreviated Journal |
Acs Energy Lett |
|
|
Volume |
|
Issue |
|
Pages |
236-241 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Upgrading ethane with CO2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Nonthermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C1−C5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO2 under mild conditions. |
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Address |
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Corporate Author |
|
Thesis |
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|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000732435700001 |
Publication Date |
2021-12-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2380-8195 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Basic Energy Sciences, DE-SC0012704 ; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; National Science Foundation, DGE 16-44869 ; This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Catalysis Science Program (grant no. DE-SC0012704). L.R.W. acknowledges the U.S. National Science Foundation Graduate Research Fellowship Program grant number DGE 16-44869. B.L. and A.B. acknowledge support from the FWO-SBO project PLASMA240 |
Approved |
Most recent IF: NA |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:184812 |
Serial |
6897 |
|
Permanent link to this record |
|
|
|
|
Author |
Georgieva, V.; Saraiva, M.; Jehanathan, N.; Lebelev, O.I.; Depla, D.; Bogaerts, A. |
|
|
Title |
Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
42 |
Issue |
6 |
Pages |
065107,1-065107,8 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between. |
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Address |
|
|
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Corporate Author |
|
Thesis |
|
|
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Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000263824200024 |
Publication Date |
2009-03-03 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
37 |
Open Access |
|
|
|
Notes |
Iwt |
Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
|
|
Call Number |
UA @ lucian @ c:irua:73246 |
Serial |
3110 |
|
Permanent link to this record |
|
|
|
|
Author |
Berdiyorov, G.R.; Khalilov, U.; Hamoudi, H.; Neyts, E.C. |
|
|
Title |
Effect of chemical modification on electronic transport properties of carbyne |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Computational Electronics |
Abbreviated Journal |
J Comput Electron |
|
|
Volume |
|
Issue |
|
Pages |
|
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties. |
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|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000617664900001 |
Publication Date |
2021-02-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1569-8025 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.526 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Computational resources were provided by the research computing facilities of Qatar Environment and Energy Research Institute. Calculations are also conducted using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. U. Khalilov gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1315N. |
Approved |
Most recent IF: 1.526 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:176169 |
Serial |
6708 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth 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 |
15 |
Pages |
8649-8656 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices. |
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Address |
|
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000302924900035 |
Publication Date |
2012-03-26 |
|
|
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 |
32 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
|
|
Call Number |
UA @ lucian @ c:irua:98259 |
Serial |
1542 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. |
|
|
Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
115 |
Issue |
50 |
Pages |
24839-24848 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000297947700050 |
Publication Date |
2011-11-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
|
|
Call Number |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
|
Permanent link to this record |
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|
|
Author |
Engelmann; Bogaerts, A.; Neyts, E.C. |
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|
Title |
Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
|
Volume |
6 |
Issue |
20 |
Pages |
11981-11987 |
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|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
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|
Language |
|
Wos |
000343000800049 |
Publication Date |
2014-07-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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|
Call Number |
UA @ lucian @ c:irua:121106 |
Serial |
3637 |
|
Permanent link to this record |
|
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|
|
Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
|
|
Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
|
Volume |
6 |
Issue |
|
Pages |
11981-11987 |
|
|
Keywords |
A1 Journal article; PLASMANT |
|
|
Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
|
Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
|
|
Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
|
Permanent link to this record |
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|
|
|
Author |
Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T. |
|
|
Title |
Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
115 |
Issue |
15 |
Pages |
4818-4823 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000288401200060 |
Publication Date |
2011-03-02 |
|
|
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 |
28 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
|
|
Call Number |
UA @ lucian @ c:irua:89858 |
Serial |
1543 |
|
Permanent link to this record |
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|
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Author |
Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A. |
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Title |
A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
49 |
Issue |
3 |
Pages |
1013-1017 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
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|
Language |
|
Wos |
000286683500032 |
Publication Date |
2010-11-14 |
|
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
|
|
Call Number |
UA @ lucian @ c:irua:85139 |
Serial |
639 |
|
Permanent link to this record |
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|
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Author |
Andersen, Ja.; van 't Veer, K.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. |
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Title |
Ammonia decomposition in a dielectric barrier discharge plasma: Insights from experiments and kinetic modeling |
Type |
A1 Journal article |
|
Year |
2023 |
Publication |
Chemical engineering science |
Abbreviated Journal |
|
|
|
Volume |
271 |
Issue |
|
Pages |
118550 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Utilizing ammonia as a storage medium for hydrogen is currently receiving increased attention. A possible method to retrieve the hydrogen is by plasma-catalytic decomposition. In this work, we combined an experimental study, using a dielectric barrier discharge plasma reactor, with a plasma kinetic model, to get insights into the decomposition mechanism. The experimental results revealed a similar effect on the ammonia conversion when changing the flow rate and power, where increasing the specific energy input (higher power or lower flow rate) gave an increased conversion. A conversion as high as 82 % was achieved at a specific energy input of 18 kJ/Nl. Furthermore, when changing the discharge volume from 31 to 10 cm3, a change in the plasma distribution factor from 0.2 to 0.1 was needed in the model to best describe the conversions of the experiments. This means that a smaller plasma volume caused a higher transfer of energy through micro-discharges (non-uniform plasma), which was found to promote the decomposition of ammonia. These results indicate that it is the collisions between NH3 and the high-energy electrons that initiate the decomposition. Moreover, the rate of ammonia destruction was found by the model to be in the order of 1022 molecules/(cm3 s) during the micro-discharges, which is 5 to 6 orders of magnitude higher than in the afterglows. A considerable re-formation of ammonia was found to take place in the afterglows, limiting the overall conversion. In addition, the model revealed that implementation of packing material in the plasma introduced high concentrations of surface-bound hydrogen atoms, which introduced an additional ammonia re-formation pathway through an Eley-Rideal reaction with gas phase NH2. Furthermore, a more uniform plasma is predicted in the presence of MgAl2O4, which leads to a lower average electron energy during micro-discharges and a lower conversion (37 %) at a comparable residence time for the plasma alone (51 %). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000946293200001 |
Publication Date |
2023-02-09 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2509 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.7 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
We thank Topsoe A/S for providing the packing material used, the research group PLASMANT (UAntwerpen) for sharing their plasma kinetic model and allowing us to perform the calculations on their clusters, and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. |
Approved |
Most recent IF: 4.7; 2023 IF: 2.895 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:195204 |
Serial |
7237 |
|
Permanent link to this record |
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|
|
Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
|
|
Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Cambridge |
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000382109300040 |
Publication Date |
2016-07-27 |
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1463-9076; 1463-9084 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
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Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
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Most recent IF: 4.123 |
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UA @ lucian @ c:irua:135701 |
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4311 |
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