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Author |
Trenchev, G. |
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Title  |
Computational modelling of atmospheric DC discharges for CO2 conversion |
Type |
Doctoral thesis |
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Year |
2019 |
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206 p. |
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Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:163986 |
Serial |
6290 |
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Author |
Setareh, M. |
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Title |
Computational study of CH4 and CF4 conversion in presence of N2 and O2 in plasma discharges applied |
Type |
Doctoral thesis |
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Year |
2014 |
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Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Antwerpen |
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0000-00-00 |
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Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:123902 |
Serial |
459 |
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Author |
Aghaei, M. |
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Title |
Computational study of inductively coupled plasma mass spectroscopy (ICP-MS) |
Type |
Doctoral thesis |
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Year |
2014 |
Publication |
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Abbreviated Journal |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Antwerpen |
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0000-00-00 |
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ISBN |
978-90-5728-447-2 |
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UA library record |
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Open Access |
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Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:117062 |
Serial |
457 |
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Author |
Zhang, Y.; Jiang, W.; Zhang, Q.Z.; Bogaerts, A. |
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Title |
Computational study of plasma sustainability in radio frequency micro-discharges |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
115 |
Issue |
19 |
Pages |
193301-193311 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We apply an implicit particle-in-cell Monte-Carlo (PIC-MC) method to study a radio-frequency argon microdischarge at steady state in the glow discharge limit, in which the microdischarge is sustained by secondary electron emission from the electrodes. The plasma density, electron energy distribution function (EEDF), and electron temperature are calculated in a wide range of operating conditions, including driving voltage, microdischarge gap, and pressure. Also, the effect of gap size scaling (in the range of 50-1000 μm) on the plasma sustaining voltage and peak electron density at atmospheric pressure is examined, which has not been explored before. In our simulations, three different EEDFs, i.e., a so-called three temperature hybrid mode, a two temperature α mode, and a two temperature γ mode distribution, are identified at different gaps and voltages. The maximum sustaining voltage to avoid a transition from the glow mode to an arc is predicted, as well as the minimum sustaining voltage for a steady glow discharge. Our calculations elucidate that secondary electrons play an essential role in sustaining the discharge, and as a result the relationship between breakdown voltage and gap spacing is far away from the Paschen law at atmospheric pressure. |
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American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000336920200010 |
Publication Date |
2014-05-16 |
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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 |
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Impact Factor |
2.068 |
Times cited |
11 |
Open Access |
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Approved |
Most recent IF: 2.068; 2014 IF: 2.183 |
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Call Number |
UA @ lucian @ c:irua:116948 |
Serial |
458 |
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Author |
Tinck, S.; Bogaerts, A. |
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Title |
Computational study of the CF4 /CHF3 / H2 /Cl2 /O2 /HBr gas phase plasma chemistry |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
49 |
Issue |
49 |
Pages |
195203 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A modelling study is performed of high-density low-pressure inductively coupled CF4/CHF3/H2/Cl2/O2/HBr plasmas under different gas mixing ratios. A reaction set describing the complete plasma chemistry is presented and discussed. The gas fraction of each component in this mixture is varied to investigate the sensitivity of the plasma properties, like electron density, plasma potential and species densities, towards the gas mixing ratios. This research is of great interest for microelectronics applications because these gases are often combined in two (or more)-component mixtures, and mixing gases or changing the fraction of a gas can sometimes yield unwanted reaction products or unexpected changes in the overall plasma properties due to the increased chemical complexity of the system. Increasing the CF4 fraction produces more F atoms for chemical etching as expected, but also more prominently lowers the density of Cl atoms, resulting in an actual drop in the etch rate under certain conditions. Furthermore, CF4 decreases the free electron density when mixed with Cl2. However, depending on the other gas components, CF4 gas can also sometimes enhance free electron density. This is the case when HBr is added to the mixture. The addition of H2 to the gas mixture will lower the sputtering process, not only due to the lower overall positive ion density at higher H2 fractions, but also because more H+, H2 + and H3 + are present and they have very low sputter yields. In contrast, a larger Cl2 fraction results in more chemical etching but also in less physical sputtering due to a smaller abundance of positive ions. Increasing the O2 fraction in the plasma will always lower the etch rate due to more oxidation of the wafer surface and due to a lower plasma density. However, it is also observed that the density of F atoms can actually increase with rising O2 gas fraction. This is relevant to note because the exact balance between fluorination and oxidation is important for fine-tuning the overall etch rate and for control of the sidewall profile. Finally, HBr is often used as a chemical etcher, but when mixed with F- or Cl-containing gases, HBr creates the same diluting effects as Ar or He, because a
higher fraction results in less chemical etching but more (physical) sputtering. |
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Wos |
000375255500017 |
Publication Date |
2016-04-13 |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
5 |
Open Access |
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Notes |
We acknowledge the Fund for Scientific Research Flanders (FWO) for financial support of this work. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 2.588 |
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Call Number |
c:irua:132890 |
Serial |
4062 |
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Author |
Gvozdetskyi, V.; Bhaskar, G.; Batuk, M.; Zhao, X.; Wang, R.; Carnahan, S.L.; Hanrahan, M.P.; Ribeiro, R.A.; Canfield, P.C.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J.V. |
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Title |
Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
58 |
Issue |
44 |
Pages |
15855-15862 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Two novel lithium nickel boride polymorphs RT-LiNiB and HT-LiNiB with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized via a hydride route with LiH precursor as a lithium source. Being unique among the known ternary transition metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers, composed of Ni hexagonal rings centered by B-B pairs. A comprehensive study using a combination of single crystal/synchrotron powder X-ray diffraction data, solid-state 7Li and 11B NMR, scanning transmission electron microscopy, quantum chemistry calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors to further study their exfoliation, paving a way toward two-dimensional transition metal borides, MBenes. |
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000491219600038 |
Publication Date |
2019-10-28 |
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Edition |
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ISSN |
1433-7851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
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Open Access |
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Notes |
the Gordon and Betty Moore Foundation’s EPiQS Initiative through Grant GBMF4411. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract #DE-AC02-07CH11358. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. |
Approved |
Most recent IF: 11.994 |
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Call Number |
EMAT @ emat @c:irua:164752 |
Serial |
5433 |
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Author |
Miglio, A.; Saniz, R.; Waroquiers, D.; Stankovski, M.; Giantomassi, M.; Hautier, G.; Rignanese, G.-M.; Gonze, X. |
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Title |
Computed electronic and optical properties of SnO2 under compressive stress |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Optical materials |
Abbreviated Journal |
Opt Mater |
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Volume |
38 |
Issue |
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Pages |
161-166 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO2. We use standard density functional theory (OFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO2 direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress coefficients and compute the absorption spectrum by solving the Bethe-Salpeter equation. (C) 2014 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000346228800028 |
Publication Date |
2014-11-08 |
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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 |
0925-3467; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.238 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the FRS-FNRS through a FRIA grant (D.W.) and a FNRS grant (G.H.). This work was also supported by the IWT Project Number 080023 (ISIMADE), the Region Wallonne through WALL-ETSF project Number 816849, the EU-FP7 HT4TCOS Grant No. PCIG11-GA-2912-321988, the FRS-FNRS through contracts FRFC Number 2.4.589.09.F and AIXPHO (PDR Grant T-0238.13). The authors would like to thank Yann Pouillon and Jean-Michel Beuken for their valuable technical support and help with the test and build system of ABINIT. Computational resources have been provided by the supercomputing facilities of the Universite catholique de Louvain (CISM/UCL) and the Consortium des Equipements de Calcul Intensif en Federation Wallonie Bruxelles (CECI) funded by the Fonds de la Recherche Scientifique de Belgique (FRS-FNRS) under Grant No. 2.5020.11. ; |
Approved |
Most recent IF: 2.238; 2014 IF: 1.981 |
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Call Number |
UA @ lucian @ c:irua:122747 |
Serial |
460 |
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Author |
Wouters, L.; Michaud, D.; Van Grieken, R. |
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Title |
Computer aided processing of laser microprobe mass spectra |
Type |
A1 Journal article |
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Year |
1993 |
Publication |
Microchimica acta |
Abbreviated Journal |
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Volume |
110 |
Issue |
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Pages |
31-40 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Wos |
A1993KU57100004 |
Publication Date |
2005-02-26 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0026-3672; 1436-5073 |
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 |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:6240 |
Serial |
7720 |
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Author |
Bogaerts, A.; Berthelot, A.; Heijkers, S.; Kozák, T. |
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Title |
Computer modeling of a microwave discharge used for CO2 splitting |
Type |
P2 Proceeding |
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Year |
2015 |
Publication |
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Abbreviated Journal |
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Volume |
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Pages |
41-50 |
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Keywords |
P2 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Publisher |
UCO Press |
Place of Publication |
Cordoba |
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Series Editor |
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Abbreviated Series Title |
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ISBN |
978-84-9927-187-3 |
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 |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:135096 |
Serial |
4154 |
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Author |
Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L. |
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Title |
Computer modeling of plasmas and plasma-surface interactions |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
6 |
Issue |
5 |
Pages |
295-307 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given. |
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Place of Publication |
Weinheim |
Editor |
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Wos |
000266471800003 |
Publication Date |
2009-04-20 |
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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 |
1612-8850;1612-8869; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.846 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.846; 2009 IF: 4.037 |
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Call Number |
UA @ lucian @ c:irua:76833 |
Serial |
461 |
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Author |
Bogaerts, A.; Bultinck, E.; Kolev, I.; Schwaederlé, L.; van Aeken, K.; Buyle, G.; Depla, D. |
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Title |
Computer modelling of magnetron discharges |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
42 |
Issue |
19 |
Pages |
194018,1-194018,12 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, some modelling approaches to describe direct current (dc) magnetron discharges developed in our research groups will be presented, including an analytical model, Monte Carlo simulations for the electrons and for the sputtered atoms, a hybrid Monte Carlo-fluid model and particle-in-cell-Monte Carlo collision simulations. The strengths and limitations of the various modelling approaches will be explained, and some characteristic simulation results will be illustrated. Furthermore, some other simulation methods related to the magnetron device will be briefly explained, more specifically for calculating the magnetic field distribution inside the discharge, and for describing the (reactive) sputtering. |
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Corporate Author |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000269993100020 |
Publication Date |
2009-09-19 |
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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 |
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Series Issue |
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Edition |
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ISSN |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
32 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
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Call Number |
UA @ lucian @ c:irua:78168 |
Serial |
462 |
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| Permanent link to this record |
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Author |
Bogaerts, A.; Eckert, M.; Mao, M.; Neyts, E. |
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Title |
Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
44 |
Issue |
17 |
Pages |
174030-174030,16 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations. |
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Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000289512700030 |
Publication Date |
2011-04-15 |
|
| |
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 |
25 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.588; 2011 IF: 2.544 |
|
| |
Call Number |
UA @ lucian @ c:irua:88364 |
Serial |
463 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bogaerts, A.; Gijbels, R. |
|
| |
Title |
Computer simulation of an analytical direct current glow discharge in argon: influence of the cell dimensions on the plasma quantities |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
|
| |
Volume |
12 |
Issue |
|
Pages |
751-759 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
A1997XM00600009 |
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0267-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.379 |
Times cited |
21 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.379; 1997 IF: 3.595 |
|
| |
Call Number |
UA @ lucian @ c:irua:19605 |
Serial |
464 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Kolev, I.; Madani, M.; Neyts, E. |
|
| |
Title |
Computer simulations for processing plasmas |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
| |
Volume |
3 |
Issue |
2 |
Pages |
110-119 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
| |
Language |
|
Wos |
000235628300003 |
Publication Date |
2006-02-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1612-8850;1612-8869; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.846 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.846; 2006 IF: 2.298 |
|
| |
Call Number |
UA @ lucian @ c:irua:56076 |
Serial |
465 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Martens, T.; Bogaerts, A.; Brok, W.; van Dijk, J. |
|
| |
Title |
Computer simulations of a dielectric barrier discharge used for analytical spectrometry |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Analytical and bioanalytical chemistry |
Abbreviated Journal |
Anal Bioanal Chem |
|
| |
Volume |
388 |
Issue |
8 |
Pages |
1583-1594 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
| |
Language |
|
Wos |
000248373300005 |
Publication Date |
2007-04-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1618-2642;1618-2650; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.431 |
Times cited |
28 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.431; 2007 IF: 2.867 |
|
| |
Call Number |
UA @ lucian @ c:irua:65036 |
Serial |
466 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tinck, S.; Bogaerts, A. |
|
| |
Title |
Computer simulations of an oxygen inductively coupled plasma used for plasma-assisted atomic layer deposition |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
| |
Volume |
20 |
Issue |
1 |
Pages |
015008-015008,10 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this paper, an O2 inductively coupled plasma used for plasma enhanced atomic layer deposition of Al2O3 thin films is investigated by means of modeling. This work intends to provide more information about basic plasma properties such as species densities and species fluxes to the substrate as a function of power and pressure, which might be hard to measure experimentally. For this purpose, a hybrid model developed by Kushner et al is applied to calculate the plasma characteristics in the reactor volume for different chamber pressures ranging from 1 to 10 mTorr and different coil powers ranging from 50 to 500 W. Density profiles of the various oxygen containing plasma species are reported as well as fluxes to the substrate under various operating conditions. Furthermore, different orientations of the substrate, which can be placed vertically or horizontally in the reactor, are taken into account. In addition, special attention is paid to the recombination process of atomic oxygen on the different reactor walls under the stated operating conditions. From this work it can be concluded that the plasma properties change significantly in different locations of the reactor. The plasma density near the cylindrical coil is high, while it is almost negligible in the neighborhood of the substrate. Ion and excited species fluxes to the substrate are found to be very low and negligible. Finally, the orientation of the substrate has a minor effect on the flux of O2, while it has a significant effect on the flux of O. In the horizontal configuration, the flux of atomic oxygen can be up to one order of magnitude lower than in the vertical configuration. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000286592200009 |
Publication Date |
2011-01-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.302 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.302; 2011 IF: 2.521 |
|
| |
Call Number |
UA @ lucian @ c:irua:85285 |
Serial |
467 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bogaerts, A. |
|
| |
Title |
Computer simulations of argon-hydrogen Grimm-type glow discharges |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
|
| |
Volume |
23 |
Issue |
|
Pages |
1476-1486 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Computer simulations have been performed to describe the effect of small admixtures of hydrogen to an argon glow discharge in the Grimm-type configuration. The two-dimensional density profiles of the various plasma species (i.e., electrons, Ar+, ArH+, H+, H2+ and H3+ ions, H atoms and H2 molecules, Ar metastable atoms and sputtered Cu atoms) are presented for 1% H2 added to the argon glow discharge, and the effect of different H2 additions (varying between 0.1 and 10%) on the species densities, the hydrogen dissociation degree, and the sputtering process, are investigated. Finally, the relative contributions of various production and loss processes for the different plasma species are calculated. |
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| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000260309700002 |
Publication Date |
2008-10-23 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.379 |
Times cited |
23 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.379; 2008 IF: 4.028 |
|
| |
Call Number |
UA @ lucian @ c:irua:70950 |
Serial |
468 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bogaerts, A.; Verscharen, W.; Steers, E. |
|
| |
Title |
Computer simulations of crater profiles in glow discharge optical emission spectrometry: comparison with experiments and investigation of the underlying mechanisms |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
|
| |
Volume |
59 |
Issue |
|
Pages |
1403-1411 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
| |
Language |
|
Wos |
000224589900008 |
Publication Date |
2004-07-23 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.241 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.241; 2004 IF: 3.086 |
|
| |
Call Number |
UA @ lucian @ c:irua:48103 |
Serial |
469 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bleiner, D.; Bogaerts, A. |
|
| |
Title |
Computer simulations of laser ablation sample introduction for plasma-source elemental microanalysis |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
|
| |
Volume |
21 |
Issue |
11 |
Pages |
1161-1174 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000241568200005 |
Publication Date |
2006-09-14 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.379 |
Times cited |
22 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.379; 2006 IF: 3.630 |
|
| |
Call Number |
UA @ lucian @ c:irua:60157 |
Serial |
471 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bogaerts, A.; Aghaei, M.; Autrique, D.; Lindner, H.; Chen, Z.; Wendelen, W. |
|
| |
Title |
Computer simulations of laser ablation, plume expansion and plasma formation |
Type |
H1 Book chapter |
| |
Year |
2011 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
1-10 |
|
| |
Keywords |
H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
Trans Tech |
Place of Publication |
Aedermannsdorf |
Editor |
|
|
| |
Language |
|
Wos |
000292658900001 |
Publication Date |
2011-04-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1662-8985; |
ISBN |
978-3-03785-081-7 |
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:88340 |
Serial |
470 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A. |
|
| |
Title |
Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
| |
Volume |
47 |
Issue |
29 |
Pages |
293001 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000338860300001 |
Publication Date |
2014-06-26 |
|
| |
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 |
28 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
| |
Call Number |
UA @ lucian @ c:irua:117853 |
Serial |
472 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Bleiner, D.; Bogaerts, A. |
|
| |
Title |
Computer simulations of sample chambers for laser ablation-inductively coupled plasma spectrometry |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
|
| |
Volume |
62 |
Issue |
2 |
Pages |
155-168 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
| |
Language |
|
Wos |
000246087100009 |
Publication Date |
2007-02-28 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0584-8547; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.241 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.241; 2007 IF: 2.957 |
|
| |
Call Number |
UA @ lucian @ c:irua:63350 |
Serial |
473 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
|
| |
Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
|
| |
Volume |
3 |
Issue |
4 |
Pages |
043024 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
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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 |
|
|
| |
Language |
|
Wos |
000707506500001 |
Publication Date |
2021-10-11 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sahin, H.; Torun, E.; Bacaksiz, C.; Horzum, S.; Kang, J.; Senger, R.T.; Peeters, F.M. |
|
| |
Title |
Computing optical properties of ultra-thin crystals |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Wiley Interdisciplinary Reviews: Computational Molecular Science |
Abbreviated Journal |
Wires Comput Mol Sci |
|
| |
Volume |
6 |
Issue |
6 |
Pages |
351-368 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2 , MoSe2, WS2, WSe2, h-AlN, h-BN, fluorographene, and graphane). Ultra-thin crystals are atomically thick-layered crystals that have unique properties which differ from their 3D counterpart. Because of the difficulties in the synthesis of few-atom-thick crystal structures, which are thought to be the main building blocks of future nanotechnology, reliable theoretical predictions of their electronic, vibrational, and optical properties are of great importance. Recent studies revealed the reliable predictive power of existing theoretical approaches based on density functional theory. (C) 2016 John Wiley & Sons, Ltd WIREs Comput Mol Sci 2016, 6:351-368. doi: 10.1002/wcms.1252 For further resources related to this article, please visit the . |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000379267300002 |
Publication Date |
2016-02-20 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1759-0876 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
14.016 |
Times cited |
14 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. J.K. is supported by a FWO Pegasus short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 14.016 |
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Call Number |
UA @ lucian @ c:irua:134649 |
Serial |
4155 |
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Author |
Hellar-Kihampa, H.; Potgieter-Vermaak, S.; De Wael, K.; Lugwisha, E.; van Espen, P.; Van Grieken, R. |
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Title |
Concentration profiles of metal contaminants in fluvial sediments of a rural-urban drainage basin in Tanzania |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
International journal of environmental analytical chemistry |
Abbreviated Journal |
Int J Environ An Ch |
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Volume |
94 |
Issue |
1 |
Pages |
77-98 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
This study investigated concentration profiles of trace, rare earth and platinum group metals in fluvial sediments from the Pangani river basin (43,650 km2), one of the largest river basins in Tanzania, to assess its environmental quality. Sediment samples were collected in two distinct seasons from 12 representative sites of diverse land-use practices and characterised by ICP-MS after optimised microwave digestion. Ecological risks were assessed by evaluation of pollution index and comparison with legislated sediment quality guidelines (SQG). The results revealed contamination by some trace metals (e.g. Pb, V, Cu, Cr, Ni, Cd, As, Co, Mn and Zn) in concentrations ranging from 0.7 to 2940 mg kg−1, and four rare earth elements (Y, Ce, Nd, Yb) in concentrations ranging from 0.9 (Yb) to 500 mg kg−1 dry weight (Ce), which significantly exceeded the estimated background values at some stations. Palladium was the only platinum group element that was detected in quantifiable concentrations (0.33.5 mg kg−1). Concentrations of some trace metals exceeded the SQGs at some localised areas. Principal component analysis and multivariate correlations indicated geochemical characteristics of the area as the major control of metal concentrations and spatial variability. Organic matter and clay contents also played a significant role in metal distributions. Assessment of land-use practices upstream of the sampling locations was used to trace potential anthropogenic sources of metal enrichments, where highest levels were found in areas close to urban centres and agricultural activities. The study provides baseline data for future monitoring programs, and highlights the need for more comprehensive analysis involving a wider spatio-temporal scale and ecotoxicological risk assessment. |
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Wos |
000329774500007 |
Publication Date |
2013-05-24 |
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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 |
0306-7319 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.208 |
Times cited |
5 |
Open Access |
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Notes |
; The participants of this research gratefully acknowledge the financial support of the Belgian Development Agency (BTC). The contribution of the Pangani Basin Water Board (PBWB), especially Ms Arafa Maggidi in provision of valuable information and assistance with the sampling campaigns is greatly appreciated. We sincerely acknowledge the assistance of Mr. Elisa Dunstan Kiwelu of Ardhi University, Dar es Salaam, Tanzania in mapping the study area; Mr Peter Machibya of the Department of Geology, University of Dar es Salaam, Tanzania in sediment characterisation; and Dr Valentine Kayawe Mubiana of the Department of Biology, University of Antwerp in ICP-MS analysis. The contributions of six anonymous reviewers, which greatly improved the manuscript for this paper, are highly appreciated. ; |
Approved |
Most recent IF: 1.208; 2014 IF: 1.295 |
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Call Number |
UA @ admin @ c:irua:109234 |
Serial |
5547 |
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Author |
Hamidi-Asl, E.; Daems, D.; De Wael, K.; Van Camp, G.; Nagels, L.J. |
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Title |
Concentration related response potentiometric titrations to study the interaction of small molecules with large biomolecules |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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| |
Volume |
86 |
Issue |
24 |
Pages |
12243-12249 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
In the present article, the utility of a special potentiometric titration approach for recognition and calculation of biomolecule/small molecule interactions is reported. This approach is fast, sensitive, reproducible and inexpensive in comparison to the other methods for the determination of the association constant values (Ka) and the interaction energies (ΔG). The potentiometric titration measurement is based on the use of a classical polymeric membrane indicator electrode in a solution of the small molecule ligand. The biomolecule is used as a titrant. The potential is measured versus a reference electrode and transformed to a concentration related signal over the entire concentration interval, also at low concentrations, where the mV (y-axis) versus logcanalyte (x-axis) potentiometric calibration curve is not linear. In the procedure, the Ka is calculated for the interaction of cocaine with a cocaine binding aptamer and with an anti-cocaine antibody. To study the selectivity and cross-reactivity, other oligonucleotides and aptamers are tested, as well as other small ligand molecules such as tetrakis (4-chlorophenyl)borate, metergoline, lidocaine, and bromhexine. The calculated Ka compared favorably to the value reported in the literature using SPR. The potentiometric titration approach called Concentration related Response Potentiometry, is used to study molecular interaction for 7 macromolecular target molecules and 4 small molecule ligands. |
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Wos |
000346683900048 |
Publication Date |
2014-11-13 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
10 |
Open Access |
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Notes |
; Financial support for this work was provided by the University of Antwerp by granting L.J.N., K.D.W, G.V.C., and Ronny Blust a POC interdisciplinary research project. ; |
Approved |
Most recent IF: 6.32; 2014 IF: 5.636 |
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Call Number |
UA @ admin @ c:irua:120164 |
Serial |
5548 |
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Author |
Ravindra, K.; Bencs, L.; Wauters, E.; de Hoog, J.; Deutsch, F.; Roekens, E.; Bleux, N.; Berghmans, P.; Van Grieken, R. |
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Title |
Concentration trends and sources of polycyclic aromatic hydrocarbons (PAHs) in Belgium |
Type |
A3 Journal article |
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Year |
2005 |
Publication |
IASTA bulletin |
Abbreviated Journal |
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Volume |
17 |
Issue |
1/2 |
Pages |
98-99 |
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Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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:57214 |
Serial |
7721 |
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Author |
Tytgat, T.; Hauchecorne, B.; Smits, M.; Verbruggen, S.; Lenaerts, S. |
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Title |
Concept and validation of a fully automated photocatalytic test setup |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of laboratory automation |
Abbreviated Journal |
Jala-J Lab Autom |
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Volume |
17 |
Issue |
2 |
Pages |
134-143 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Photocatalytic activity can be studied by several methods, each with its own strengths and weaknesses. To study photocatalytic activity in an easy, user-friendly, and realistic way, a completely new setup has been built. The setup is modularly constructed around Fourier transform infrared spectroscopy (FTIR) spectroscopy at the heart of it, resulting in great versatility. Complementary software has been written for automatic control of the setup and for processing the generated data. Two pollutants, oil and n-octane, are tested to validate the performance of the setup. These validation experiments confirm the usefulness and added value of the setup in general and of the FTIR detection methodology as well. It becomes clear that a system of online measurements with good repeatability, accuracy, and user-friendliness has been created. |
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Wos |
000304775300006 |
Publication Date |
2014-07-23 |
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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 |
2211-0682 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.85 |
Times cited |
15 |
Open Access |
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Notes |
; The authors disclosed receipt of the following financial support for the research and/or authorship of this article: This work was supported by a Ph.D. grant (T. Tytgat) funded by the Institute of Innovation by Science and Technology in Flanders (IWT) and by a Ph.D. grant (S. Verbruggen) from the Research Foundation of Flanders (FWO). Other funding was made possible by the University of Antwerp. ; |
Approved |
Most recent IF: 2.85; 2012 IF: 1.457 |
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Call Number |
UA @ admin @ c:irua:96649 |
Serial |
5935 |
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Author |
Ennaert, T.; Geboers, J.; Gobechiya, E.; Courtin, C.M.; Kurttepeli, M.; Houthoofd, K.; Kirschhock, C.E.A.; Magusin, P.C.M.M.; Bals, S.; Jacobs, P.A.; Sels, B.F. |
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Title |
Conceptual frame rationalizing the self-stabilization of H-USY zeolites in hot liquid water |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
5 |
Issue |
5 |
Pages |
754-768 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The wide range of liquid-phase reactions required for the catalytic conversion of biomass compounds into new bioplatform molecules defines a new set of challenges for the development of active, selective, and stable catalysts. The potential of bifunctional Ru/H-USY catalysts for conversions in hot liquid water (HLW) is assessed in terms of physicochemical stability and long-term catalytic performance of acid sites and noble metal functionality, as probed by hydrolytic hydrogenation of cellulose. It is shown that zeolite desilication is the main zeolite degradation mechanism in HLW. USY zeolite stability depends on two main parameters, viz., framework and extra-framework aluminum content. The former protects the zeolite lattice by counteracting hydrolysis of framework bonds, and the latter, when located at the external crystal surface, prevents solubilization of the zeolite framework which is the result of its low water-solubility. Hence, the hot liquid water stability of commercial H-USY zeolites, in contrast to their steam stability, increased with decreasing Si/AI ratio. As a result, mildly steamed USY zeolites containing a high amount of both Al species exhibit the highest resistance to HLW. During an initial period of transformations, Al-rich zeolites form additional protective extra-framework Al species at the outer surface, self-stabilizing the framework. A critical bulk Si/AI ratio of 3 was determined whereby USY zeolites with a lower Si/AI ratio will self-stabilize over time. Besides, due to the initial transformation period, the accessibility of the catalytic active sites is extensively enhanced resulting in a material that is more stable and drastically more accessible to large substrates than the original zeolite. When these findings are applied in the hydrolytic hydrogenation of cellulose, unprecedented nearly quantitative hexitol yields were obtained with a stable catalytic system. |
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Wos |
000349275300031 |
Publication Date |
2014-12-09 |
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ISSN |
2155-5435;2155-5435; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.614 |
Times cited |
65 |
Open Access |
OpenAccess |
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Notes |
335078 Colouratom; ECAS_Sara; (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); |
Approved |
Most recent IF: 10.614; 2015 IF: 9.312 |
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Call Number |
c:irua:125288 |
Serial |
474 |
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Author |
Van Winckel, T.; Al-Omari, A.; Takás, I.; Wett, B.; Bachmann, B.; Sturm, B.; Bott, C.; Vlaeminck, S.E.; Murthy, S.; De Clippeleir, H. |
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Title |
Conceptual framework for deammonification in a combined floc-granule system : impact of aeration control, external selector and bioaugmentation based on full-scale data from WWTP in Strass |
Type |
P3 Proceeding |
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Year |
2017 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
16 p.
T2 - IWA 2017 Conference on Sustainable Wast |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:151109 |
Serial |
7722 |
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