Records |
Author |
Van Grieken, R.; Speecke, A.; Hoste, J. |
Title |
On the precision of oxygen determinations in steel by 14-MeVv neutron activation |
Type |
A1 Journal article |
Year |
1970 |
Publication |
Analytica chimica acta |
Abbreviated Journal |
|
Volume |
52 |
Issue |
2 |
Pages |
275-280 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
The precision of the 14-MeV neutron activation determination of oxygen in steel has been examined as a function of the oxygen content for a large number of steel and cast iron samples. The experimental and the statistically expected standard deviations have been compared. In the conditions used, 2.5 counts from 16N were registered for each p.p.m. of oxygen in the samples. The neutron flux was monitored by a simultaneously irradiated oxygen standard. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
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Publication Date |
2002-07-25 |
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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 |
0003-2670; 1873-4324 |
ISBN |
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Additional Links |
UA library record |
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 |
Call Number |
UA @ admin @ c:irua:116362 |
Serial |
8332 |
Permanent link to this record |
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Author |
Marteleur, M.; Idrissi, H.; Amin-Ahmadi, B.; Prima, F.; Schryvers, D.; Jacques, P.J. |
Title |
On the nucleation mechanism of {112} < 111 > mechanical twins in as-quenched beta metastable Ti-12 wt.% Mo alloy |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Materialia |
Abbreviated Journal |
|
Volume |
7 |
Issue |
|
Pages |
Unsp 100418 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Recently developed beta-metastable Ti grades take advantage of the simultaneous activation of TRIP and TWIP effects for enhancing their work hardening rate. However, the role of each plasticity mechanism on the macroscopic mechanical response is still unclear. In this work, the nucleation mechanism of the first activated plasticity mechanism, namely {112} < 111 > twinning, was investigated. Firstly, post-mortem TEM analysis showed that twins nucleate on pre-existing microstructural defects such as thermal jogs with the zonal dislocation mechanism. The precipitation of the omega phase on twin boundaries has been observed, as well as the emission of numerous dislocations from super-jogs present in these twin boundaries. It is also shown that {112} < 111 > twins act as effective dislocation sources for the subsequent plasticity mechanisms such as beta -> alpha '' martensitic transformation and {332} < 111 > twinning. Secondly, in situ TEM tensile testing of the investigated Ti grade highlighted the primary role of the initial defect configuration present in the microstructure. It is shown that twins cannot nucleate without the presence of specific defects allowing the triggering of the dislocation decomposition needed for the twinning mechanism highlighted in investigated bulk samples. |
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Wos |
000537131000052 |
Publication Date |
2019-07-31 |
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 |
|
ISSN |
2589-1529 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:170326 |
Serial |
6875 |
Permanent link to this record |
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Author |
Vleugels, G.; Dewolfs, R.; Van Grieken, R. |
Title |
On the memory effect of limestone for air pollution |
Type |
A1 Journal article |
Year |
1993 |
Publication |
Atmospheric environment: part A : general topics |
Abbreviated Journal |
|
Volume |
27 |
Issue |
|
Pages |
1931-1934 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
A1993LX59700015 |
Publication Date |
2003-08-06 |
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 |
|
ISSN |
0960-1686; 1878-2124 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:6125 |
Serial |
8331 |
Permanent link to this record |
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Author |
Deutsch, F.; Stranger, M.; Kaplinskii, A.E.; Samek, L.; Joos, P.; Van Grieken, R. |
Title |
On the impact of precipitation amount on the concentration of elements and ions in urban aerosol particles |
Type |
A3 Journal article |
Year |
2003 |
Publication |
Atmospheric and oceanic optics |
Abbreviated Journal |
|
Volume |
16 |
Issue |
10 |
Pages |
850-855 |
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
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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 |
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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 |
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ISBN |
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Additional Links |
UA library record |
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 |
Call Number |
UA @ admin @ c:irua:43561 |
Serial |
8330 |
Permanent link to this record |
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Author |
Ding, L.; Sapanathan, T.; Schryvers, D.; Simar, A.; Idrissi, H. |
Title |
On the formation of antiphase boundaries in Fe₄Al₁₃ intermetallics during a high temperature treatment |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Scripta materialia |
Abbreviated Journal |
Scripta Mater |
Volume |
215 |
Issue |
|
Pages |
114726-6 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In this paper, we report atomic scale observations and formation mechanisms of a high-density of antiphase boundaries (APBs) within an ultra-fine-grained Fe4Al13 intermetallic layer at an Al/steel interface after a heat treatment at 596 degrees C. The results reveal that the APBs are formed by nucleation and the glide of partial dislocations with Burgers vector of b/3[010] (b = 12.47 angstrom). The intensive activation of APBs locally transforms the Fe4Al13 structure from the quasicrystal approximant structure to a quasicrystal. Very few stacking faults and nanotwins are observed indicating that the formation of planar defects is mainly driven by this transformation. This new insight on the formation of high density of APBs could possibly lead to an improvement in toughness by increasing the strength/ductility balance of this intermetallic. |
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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 |
000800016600003 |
Publication Date |
2022-04-08 |
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 |
1359-6462 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6 |
Call Number |
UA @ admin @ c:irua:188644 |
Serial |
7088 |
Permanent link to this record |
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|
|
Author |
Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M. |
Title |
On the electrostatic control achieved in transistors based on multilayered MoS2 : a first-principles study |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of applied physics |
Abbreviated Journal |
|
Volume |
121 |
Issue |
4 |
Pages |
044505 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing. |
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 |
000393480100030 |
Publication Date |
2017-01-26 |
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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:152673 |
Serial |
8329 |
Permanent link to this record |
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Author |
de Raedt, I.; Janssens, K.; Veeckman, J. |
Title |
On the distinction between 16th and 17th century Venetian glass and façon-de-Venise glass |
Type |
H3 Book chapter |
Year |
2002 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
95-121 |
Keywords |
H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
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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 |
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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 |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
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Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:40354 |
Serial |
5754 |
Permanent link to this record |
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|
Author |
Linek, J.; Wyszynski, M.; Müller, B.; Korinski, D.; Milošević, M.V.; Kleiner, R.; Koelle, D. |
Title |
On the coupling of magnetic moments to superconducting quantum interference devices |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Superconductor science and technology |
Abbreviated Journal |
|
Volume |
37 |
Issue |
2 |
Pages |
025010-25012 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the coupling factor phi( mu) that quantifies the magnetic flux phi per magnetic moment mu of a point-like magnetic dipole that couples to a superconducting quantum interference device (SQUID). Representing the dipole by a tiny current-carrying (Amperian) loop, the reciprocity of mutual inductances of SQUID and Amperian loop provides an elegant way of calculating phi(mu)(r,e(mu)) vs. position r and orientation e(mu) of the dipole anywhere in space from the magnetic field B-J(r) produced by a supercurrent circulating in the SQUID loop. We use numerical simulations based on London and Ginzburg-Landau theory to calculate phi (mu) from the supercurrent density distributions in various superconducting loop geometries. We treat the far-field regime ( r greater than or similar to a= inner size of the SQUID loop) with the dipole placed on (oriented along) the symmetry axis of circular or square shaped loops. We compare expressions for phi (mu) from simple filamentary loop models with simulation results for loops with finite width w (outer size A > alpha), thickness d and London penetration depth lambda(L )and show that for thin ( d << alpha ) and narrow (w < alpha) loops the introduction of an effective loop size a(eff) in the filamentary loop-model expressions results in good agreement with simulations. For a dipole placed right in the center of the loop, simulations provide an expression phi(mu)(a,A,d,lambda(L)) that covers a wide parameter range. In the near-field regime (dipole centered at small distance z above one SQUID arm) only coupling to a single strip representing the SQUID arm has to be considered. For this case, we compare simulations with an analytical expression derived for a homogeneous current density distribution, which yields excellent agreement for lambda(L)>w,d . Moreover, we analyze the improvement of phi(mu) provided by the introduction of a narrow constriction in the SQUID arm below the magnetic dipole. |
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 |
001145725500001 |
Publication Date |
2024-01-04 |
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 |
0953-2048 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.6 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 3.6; 2024 IF: 2.878 |
Call Number |
UA @ admin @ c:irua:202759 |
Serial |
9067 |
Permanent link to this record |
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|
Author |
Brauns, E.; van Hoof, E.; Huyskens, C.; de Wever, H. |
Title |
On the concept of a supervisory, fuzzy set logic based, advanced filtration control in membrane bioreactors |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Desalination and water treatment |
Abbreviated Journal |
|
Volume |
29 |
Issue |
1/3 |
Pages |
119-127 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
The filtration process within a membrane bioreactor (MBR) is mostly controlled in a classic way through typical set-points such as aeration flow rate, filtration duration, backwash frequency or relaxation duration. The values of these filtration set-points result from experience and remain often unchanged during the installations operational lifetime. Filtration is dictated considerably by membrane fouling phenomena. The fouling potential of the mixed liquor however can significantly fluctuate, even daily, from changing influent characteristics. Fixed set-point values thus may represent sub-optimal filtration conditions. Consequently, a supervising advanced control system, being able to continuously adapt the set-points values would be beneficial regarding the MBR filtration process optimization. Such optimization could reduce the corresponding MBR energy consumption, e.g. linked to the filtration related membrane aeration. An Advanced Control System (ACS) based on Fuzzy Set Logic (FSL) is introduced here, enabling to supervise an existing classic membrane filtration control system. Such ACS is able to daily (or even more frequent) optimize the set-points of the underlying classic control system, from the input of various sensor and process parameter values. The theoretical background and practical implementation of the FSL based ACS concept is explained. |
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 |
000291314400014 |
Publication Date |
2011-06-19 |
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 |
|
Edition |
|
ISSN |
1944-3994; 1944-3986 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:90094 |
Serial |
8328 |
Permanent link to this record |
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|
|
Author |
Fabri, C.; Moretti, M.; Van Passel, S. |
Title |
On the (ir)relevance of heatwaves in climate change impacts on European agriculture |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Climatic Change |
Abbreviated Journal |
Climatic Change |
Volume |
174 |
Issue |
1-2 |
Pages |
16-20 |
Keywords |
A1 Journal article; Engineering Management (ENM) |
Abstract |
The Ricardian model is a widely used approach based on cross-sectional regression analysis to estimate climate change impacts on agricultural productivity. Up until now, researchers have focused on the impacts of gradual changes in temperature and precipitation, even though climate change is known to encompass also changes in the severity and frequency of extreme weather events. This research investigates the impact of heatwaves on European agriculture, additional to the impact of average climate change. Using a dataset of more than 60,000 European farms, the study examines whether adding a measure for heatwaves to the Ricardian model influences its results. We find that heatwaves have a minor impact on agricultural productivity and that this impact is moderated by average temperature. In colder regions, farm productivity increases with the number of heatwave days. For warmer regions, land values decrease with heatwave frequency. Despite the moderating effect, the marginal effect of heatwave frequency, i.e. the percentage change in agricultural land values caused by one more heatwave day per year, is small in comparison to the effect of average temperature increases. Non-marginal effects are found to be relevant, but only in the case of increased heatwave frequency. According to our results, farms are not expected to suffer more from extreme weather than from mean climate change, as was claimed by several previous studies. |
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 |
000861873100002 |
Publication Date |
2022-09-29 |
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 |
0165-0009; 1573-1480 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.8 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.8 |
Call Number |
UA @ admin @ c:irua:191483 |
Serial |
7364 |
Permanent link to this record |
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Author |
Gielis, J.; Verhulst, R.; Caratelli, D.; Ricci, P.E.; Tavkhelidze, I. |
Title |
On means, polynomials and special functions |
Type |
A1 Journal article |
Year |
2014 |
Publication |
The teaching of mathematics |
Abbreviated Journal |
|
Volume |
17 |
Issue |
1 |
Pages |
1-20 |
Keywords |
A1 Journal article; Educational sciences; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
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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 |
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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 |
|
ISSN |
1451-4966; 2406-1077 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ admin @ c:irua:128660 |
Serial |
8327 |
Permanent link to this record |
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Author |
Oleshko, V.P.; Gijbels, R.H.; van Daele, A.J.; Jacob, W.A. |
Title |
On estimation of the dielectric function of Ag(Br,I) nanocrystals by cryo-EELS (addendum) |
Type |
A3 Journal article |
Year |
1999 |
Publication |
Nanostructered materials |
Abbreviated Journal |
|
Volume |
11 |
Issue |
|
Pages |
687-688 |
Keywords |
A3 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
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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 |
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Publication Date |
0000-00-00 |
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 |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:28332 |
Serial |
2431 |
Permanent link to this record |
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|
|
Author |
Gao, C.; Hofer, C.; Pennycook, T.J. |
Title |
On central focusing for contrast optimization in direct electron ptychography of thick samples |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
|
Volume |
256 |
Issue |
|
Pages |
113879-7 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Ptychography provides high dose efficiency images that can reveal light elements next to heavy atoms. However, despite ptychography having an otherwise single signed contrast transfer function, contrast reversals can occur when the projected potential becomes strong for both direct and iterative inversion ptychography methods. It has recently been shown that these reversals can often be counteracted in direct ptychography methods by adapting the focus. Here we provide an explanation of why the best contrast is often found with the probe focused to the middle of the sample. The phase contribution due to defocus at each sample slice above and below the central plane in this configuration effectively cancels out, which can prevent contrast reversals when dynamical scattering effects are not overly strong. In addition we show that the convergence angle can be an important consideration for removal of contrast reversals in relatively thin samples. |
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 |
001112166400001 |
Publication Date |
2023-11-03 |
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 |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.2 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.2; 2024 IF: 2.843 |
Call Number |
UA @ admin @ c:irua:202029 |
Serial |
9066 |
Permanent link to this record |
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Author |
Idrissi, H.; Carrez, P.; Cordier, P. |
Title |
On amorphization as a deformation mechanism under high stresses |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Current opinion in solid state and materials science |
Abbreviated Journal |
Curr Opin Solid St M |
Volume |
26 |
Issue |
1 |
Pages |
100976-17 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
In this paper we review the work related to amorphization under mechanical stress. Beyond pressure, we highlight the role of deviatoric or shear stresses. We show that the most recent works make amorphization appear as a deformation mechanism in its own right, in particular under extreme conditions (shocks, deformations under high stresses, high strain-rates). |
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 |
000779433300002 |
Publication Date |
2022-01-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1359-0286 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
11 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 11 |
Call Number |
UA @ admin @ c:irua:188014 |
Serial |
7064 |
Permanent link to this record |
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|
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Author |
Tavkhelidze, I.; Caratelli, D.; Gielis, J.; Ricci, P.E.; Rogava, M.; Transirico, M. |
Title |
On a geometric model of bodies with “complex” configuration and some movements |
Type |
H1 Book chapter |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
2 |
Issue |
|
Pages |
129-158
T2 - Modeling in mathematics : proceedings |
Keywords |
H1 Book chapter; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
Aim of this chapter is analytical representation of one wide class of geometric figures (lines, surfaces and bodies) and their complicated displacements. The accurate estimation of physical characteristics (such as volume, surface area, length, or other specific parameters) relevant to human organs is of fundamental importance in medicine. One central idea of this article is, in this respect, to provide a general methodology for the evaluation, as a function of time, of the volume and center of gravity featured by moving of one class of bodies used of describe different human organs. |
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 |
|
Language |
|
Wos |
000442076400010 |
Publication Date |
2017-04-20 |
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 |
|
ISBN |
978-94-6239-260-1; 978-94-6239-261-8; 2543-0300; 978-94-6239-260-1 |
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:144552 |
Serial |
8326 |
Permanent link to this record |
|
|
|
Author |
Van Grieken, R. |
Title |
Ocean-atmosphere interactions and oil pollution |
Type |
P3 Proceeding |
Year |
1974 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
|
Address |
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Corporate Author |
|
Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
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Publication Date |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:117457 |
Serial |
8325 |
Permanent link to this record |
|
|
|
Author |
Matthieu, L.; Godoi, A.F.L.; Lambert, J.; Van Grieken, R. |
Title |
Occupational allergic contact dermatitis from bisphenol A in vinyl gloves |
Type |
A1 Journal article |
Year |
2003 |
Publication |
Contact dermatitis |
Abbreviated Journal |
|
Volume |
49 |
Issue |
6 |
Pages |
281-283 |
Keywords |
A1 Journal article; Translational Pathophysiological Research (TPR); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
Allergic contact dermatitis caused by polyvinyl chloride gloves is rarely reported, and in only 2 cases was bisphenol A considered to be the responsible sensitizer. We report a patient with occupational hand dermatitis after the use of a new type of high-density vinyl (HDV) gloves. Patch tests showed positive (++) reactions to both used and new HDV gloves and to bisphenol A. Chemical analysis by gas chromatography-mass spectrometry demonstrated the presence of bisphenol A in the HDV gloves. Replacement by nitrile rubber gloves resulted in complete clearance of the hand dermatitis. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000220740700003 |
Publication Date |
2004-03-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0105-1873 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:45365 |
Serial |
8324 |
Permanent link to this record |
|
|
|
Author |
Vladimirova, N.V.; Frolov, A.S.; Sanchez-Barriga, J.; Clark, O.J.; Matsui, F.; Usachov, D.Y.; Muntwiler, M.; Callaert, C.; Hadermann, J.; Neudachina, V.S.; Tamm, M.E.; Yashina, L.V. |
Title |
Occupancy of lattice positions probed by X-ray photoelectron diffraction : a case study of tetradymite topological insulators |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
Volume |
36 |
Issue |
|
Pages |
102516-10 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Occupancy of different structural positions in a crystal lattice often seems to play a key role in material prop-erties. Several experimental techniques have been developed to uncover this issue, all of them being mostly bulk sensitive. However, many materials including topological insulators (TIs), which are among the most intriguing modern materials, are intended to be used in devices as thin films, for which the sublattice occupancy may differ from the bulk. One of the possible approaches to occupancy analysis is X-ray Photoelectron Diffraction (XPD), a structural method in surface science with chemical sensitivity. We applied this method in a case study of Sb2(Te1-xSex)3 mixed crystals, which belong to prototypical TIs. We used high-angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) as a reference method to verify our analysis. We revealed that the XPD data for vacuum cleaved bulk crystals are in excellent agreement with the reference ones. Also, we demonstrate that the anion occupancy near a naturally formed surface can be rather different from that of the bulk. The present results are relevant for a wide range of compositions where the system remains a topological phase, as we ultimately show by probing the transiently occupied topological surface state above the Fermi level by ultrafast photoemission. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000901694900001 |
Publication Date |
2022-11-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.2; 2023 IF: NA |
Call Number |
UA @ admin @ c:irua:193502 |
Serial |
7327 |
Permanent link to this record |
|
|
|
Author |
van Dyck, D.; Van Aert, S.; Croitoru, M.D. |
Title |
Obstacles on the road towards atomic resolution tomography |
Type |
A3 Journal article |
Year |
2005 |
Publication |
Microscoy and microanalysis |
Abbreviated Journal |
|
Volume |
11 |
Issue |
S2 |
Pages |
238-239 |
Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab |
Abstract |
|
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:57129 |
Serial |
2426 |
Permanent link to this record |
|
|
|
Author |
Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F. |
Title |
Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Catalysis Science & Technology |
Abbreviated Journal |
Catal Sci Technol |
Volume |
12 |
Issue |
22 |
Pages |
6676-6686 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions. |
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 |
|
Wos |
000865542600001 |
Publication Date |
2022-10-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2044-4753; 2044-4761 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 5 |
Call Number |
UA @ admin @ c:irua:191389 |
Serial |
7185 |
Permanent link to this record |
|
|
|
Author |
Anđelković, M. |
Title |
O(N) numerical methods for investigating graphene heterostructures and moiré patterns |
Type |
Doctoral thesis |
Year |
2019 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
207 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
|
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 |
|
Wos |
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Publication Date |
|
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 |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:165205 |
Serial |
6315 |
Permanent link to this record |
|
|
|
Author |
Deutsch, F.; Stranger, M.; Kaplinskii, A.E.; Samek, L.; Joos, P.; Van Grieken, R. |
Title |
O vlijanii kolitsjestva osadkov na kontsentratsioe elementov i ionov v tsjastitsach gorodskogo aerozolja |
Type |
A3 Journal article |
Year |
2003 |
Publication |
Optika atmospheri i okeana |
Abbreviated Journal |
|
Volume |
16 |
Issue |
10 |
Pages |
927-932 |
Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
Abstract |
|
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 |
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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 |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:43705 |
Serial |
8738 |
Permanent link to this record |
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|
|
Author |
Voordeckers, D.; Lauriks, T.; Baetens, D.; Ysebaert, T.; Denys, S.; Billen, P.; Tytgat, T.; Van Acker, M. |
Title |
Numerical study on the impact of traffic lane adjustments and low boundary walls on pedestrian exposure to NO2 in street canyons |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Landscape and urban planning |
Abbreviated Journal |
|
Volume |
243 |
Issue |
|
Pages |
104974-13 |
Keywords |
A1 Journal article; Economics; Law; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
Abstract |
Mitigating the adverse effects of air pollution, especially on human health, is one of the greater contemporary challenges for cities. Street canyons have herein been identified as bottleneck areas in urbanized environments. Focusing on the necessity of fast-response interventions, strategies to control source-receptor pathways (e.g. implementing low boundary walls (LBWs)) are gaining interest. A potential strategy which is greatly overlooked is the adjustment (reduction or displacement) of traffic lanes in order to increase the distance between source (traffic) and recipient (pedestrians). Within our study, computation fluid dynamics (CFD) is used to simulate the impact of alternations to traffic lanes (whether or not combined with LBWs) on the pedestrian exposure to NO2 for a specific case-study (Belgie center dot lei, Antwerp) under two prevailing wind directions. The average differences in NO2 concentrations for the entire pedestrian area ranged between +1.0 % to-3.6 %. On specific locations, reduction up to-8.0 % were reached. In case of perpendicular winds, a lateral displacement of all traffic lanes towards the windward facade including LBWs was found most beneficial to reduce pedestrian exposure. LBWs also showed to be efficient in reducing potential adverse effects of lane displacement under less frequent wind directions. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001134403700001 |
Publication Date |
2023-12-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0169-2046 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
9.1 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.1; 2023 IF: 4.563 |
Call Number |
UA @ admin @ c:irua:201400 |
Serial |
9065 |
Permanent link to this record |
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|
|
Author |
Cong, S. |
Title |
Numerical study on low-pressure hollow cathode argon arc plasma |
Type |
Doctoral thesis |
Year |
2021 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
XIX, 126 p. |
Keywords |
Doctoral thesis; Philosophy; Educational sciences; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The low-pressure hollow cathode discharge made of a hollow circular tube and an anode is a type of simple structure discharge system. In particular, under the arc discharge mode, hollow cathodes have high plasma density and energy density with a wide range of adaptability of pressure and current. Low-pressure hollow cathode arc (HCA) discharges have been widely used as plasma sources in various fields such as manufacturing, vacuum welding, and aerospace since the 1960s. Despite the early experimental and applied researches on low-pressure HCA discharges, the basic theoretical study was relatively lagged much behind, resulting in many unanswered questions, such as the optimal discharge operating parameters, the power deposition inside the cathode, the causes of plasma instability, and how to effectively reduce cathode erosion and so on. Due to the special discharge structure of the hollow cathode, it is difficult to make an accurate experimental diagnosis, so a reasonable numerical simulation is an effective study method. However, up to now, there is still a lack of complete and effective numerical models which can evaluate various physical fields in the low-pressure hollow cathode discharges. To address the above problems and difficulties, a comprehensive and self-consistent 2D multi-physical coupling numerical model based on a commercial program of finite element method, the COMSOL Multiphysics, was provided in this paper. The model involves plasma transport, arc flow and heat transfer, and cathode thermal equilibrium, and can consider the effect of an applied magnetic field. The processes of secondary electron emission, thermal-field electron emission, ions and backflow high-energy electrons bombardment, and thermal radiation from the cathode surface are considered in the cathode thermal equilibrium process. Based on the above background, this paper works from the following aspects: In Chapter 1, the basic concepts of low-pressure HCA discharge including the hollow cathode effect, the basic characteristics, and operation modes were introduced firstly; Secondly, the application fields, development history, and overseas and domestic research status of hollow cathode discharge were reviewed; finally, the problems were presented and the research background was explained, and the research purpose of this paper was clarified. In Chapter 2, a complete and self-consistent numerical model of low-pressure hollow cathode discharge was proposed based on the fundamental theory and assumptions, and the set of control equations and boundary conditions in the model were elaborated. In addition, the electron energy distribution function, the collision processes, the solving tools of this model, and calculation schemes were introduced in detail. Finally, a validation example was given to test the rationality and applicability of the numerical model. In Chapter 3, the fundamental plasma properties of low-pressure hollow cathode arcs were investigated. Firstly, the ion Joule heating effect was studied. The results showed that the temperature distributions of the arc and cathode are only able to approach the experimental measurements after considering the ion Joule heating, which shows that the Joule heating of ions is crucial for the heating of the arc plasma. Secondly, by comparing the radial distribution of electron and ion density inside the cathode, the structure of the cathode sheath could be simulated well using this model. Finally, it was shown that the thermal radiation from the cathode surface is an important cooling mechanism of the cathode and only under higher surface emissivity can balance the larger heat flow given by the plasma to the cathode, and the temperature distribution of the cathode shows a non-monotonic increasing trend and is consistent with the profile of experimental measurement so that the so-called active zone is formed. In Chapter 4, the power deposition in the low-pressure HCA was studied in simulation. Two main aspects were considered: the power deposition into particles (both electrons and heavy particles) and the power deposition onto the cathode. It was found that the deposited power into particles increases with the rise of discharge current, but there is no effect on the total power deposition onto the cathode. In high-density plasmas, Coulomb collisions between electrons and ions also become very important, especially since a portion of the deposition energy on heavy particles comes mainly from the energy transfer from electrons to ions. It was also found that regardless of external parameters, half of the power deposition onto the cathode always comes from the particle contribution, while the other half is the net contribution of heat transfer and cathode radiation. The HCA model also allows the simulation of multiple discharge modes for low-pressure HCA discharges over a wide range of gas flow rates. It was also shown that the discharge operating conditions and the external magnetic field can change the distribution of the particle flow on the cathode wall. In Chapter 5, the ion sputtering erosion process on the cathode was simulated by coupling the HCA numerical model with the moving grid technique. The results showed that the ion sputtering erosion on the cathode depends on the ion flux and the plasma potential near the cathode wall and that their distribution and magnitude jointly determine the erosion morphology of the cathode. It was also found that the location of the most severe erosion on the cathode is located in the region of the densest ion flux on the cathode wall, rather than in the longitudinal correspondence with the central region of the internal positive column (IPC). The external magnetic fields can mitigate the cathode erosion and reduce the erosion depth, but stronger magnetic fields lead to a concentration of current density at the cathode tip, which can enhance erosion slightly at the cathode outlet end. Finally, the conclusions and innovation highlights were summarized, and prospects for future work were discussed. |
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Corporate Author |
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Wos |
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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 |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
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Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:178725 |
Serial |
8323 |
Permanent link to this record |
|
|
|
Author |
Stosic, D. |
Title |
Numerical simulations of magnetic skyrmions in atomically-thin ferromagnetic films |
Type |
Doctoral thesis |
Year |
2018 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
153 p. |
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
Abstract |
Moore’s Law has driven the electronics industry for the past half century. However, the doubling of transistors about every two years is beginning to break down, owing to fundamental limits that arise as they approach the atomic length. As a result, the search for new pathways for electronics has become crucial. Among potential candidates, the discovery of magnetic textures known as skyrmions has attracted considerable interest and attention in spintronic technology, which relies on both the electron charge and its spin. The unusual topological and particle-like behavior launched skyrmions into the spotlight of scientific research. Topological protected stability, nanoscale size, and low driving currents needed to move them make skyrmions promising candidates for future consumer nanoelectronics. Recent advances in the field have provided all of the basic functions needed for carrying and processing information. In this thesis, we procure to advance the current understanding of skyrmion physics, and explore their potential to replace conventional electronics technology. First, the fundamental properties and lifetimes of racetrack skyrmions at room temperature are investigated. We discover that skyrmions can easily collapse at the boundary in laterally finite systems, and propose ways to improve their stability for constrained geometries. Then, pinning of single skyrmions on atomic defects of distinct origins are studied. We reveal that the preferred pinning positions depend on the skyrmion size and type of defect being considered, and discuss applications where control of skyrmions by defects is of particular interest. Next, we explore other magnetic configurations that can compete with skyrmions when considering new materials, and describe a previously unseen mechanism for collapse of skyrmions into cycloidal spin backgrounds. Finally, switching and interactions between skyrmions with distinct topologies are reported. We find that skyrmions transition to higher or lower topologies by absorbing a unit spin texture. The interactions between skyrmions of different topological charges can be attractive or repulsive, leading to the formation of arranged clusters. We conclude with a numerical library for simulating magnetic skyrmions in various scenarios. |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
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Open Access |
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Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:181142 |
Serial |
8322 |
Permanent link to this record |
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|
|
Author |
Tinck, S. |
Title |
Numerical simulations of inductively coupled plasmas for applications in the microelectronics industry |
Type |
Doctoral thesis |
Year |
2011 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
Language |
|
Wos |
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Publication Date |
0000-00-00 |
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 |
|
ISSN |
|
ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:92051 |
Serial |
2406 |
Permanent link to this record |
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|
|
Author |
Bogaerts, A.; Gijbels, R. |
Title |
Numerical modelling of analytical glow discharges |
Type |
H3 Book chapter |
Year |
2003 |
Publication |
|
Abbreviated Journal |
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Volume |
|
Issue |
|
Pages |
155-205 |
Keywords |
H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
Wiley |
Place of Publication |
Chichester |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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 |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:40195 |
Serial |
2400 |
Permanent link to this record |
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|
|
Author |
Van Laer, K. |
Title |
Numerical and experimental study of a packed bed plasma reactor for environmental applications |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
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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 |
Antwerpen |
Editor |
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Language |
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Wos |
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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 |
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ISBN |
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Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:144061 |
Serial |
4675 |
Permanent link to this record |
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|
|
Author |
Ramael, M.; van den Bossche, J.; Buysse, C.; Van Marck, E. |
Title |
Nucleolar organizer regions in mesothelial proliferations |
Type |
L1 Letter to the editor |
Year |
1992 |
Publication |
The journal of pathology |
Abbreviated Journal |
|
Volume |
167 |
Issue |
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Pages |
435 |
Keywords |
L1 Letter to the editor; Sustainable Energy, Air and Water Technology (DuEL) |
Abstract |
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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 |
A1992JL42900013 |
Publication Date |
2005-06-22 |
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 |
0022-3417 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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 |
Call Number |
UA @ admin @ c:irua:3642 |
Serial |
8321 |
Permanent link to this record |
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Author |
Bal, K.M. |
Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
Volume |
155 |
Issue |
14 |
Pages |
144111 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
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 |
000755502100008 |
Publication Date |
2021-09-30 |
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 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
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Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 2.965 |
Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
Permanent link to this record |