Records |
Author |
Neyts, E.C.; Bogaerts, A. |
Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
Volume |
132 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
1320-12 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
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 ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
110-119 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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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 |
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 ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
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 |
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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 |
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|
|
Author |
Autrique, D.; Bogaerts, A.; Lindner, H.; Garcia, C.C.; Niemax, K. |
Title |
Design analysis of a laser ablation cell for inductively coupled plasma mass spectrometry by numerical simulation |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
Volume |
63 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
257-270 |
Keywords |
A1 Journal article; 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 |
Oxford |
Editor |
|
Language |
|
Wos |
000254038900016 |
Publication Date |
2007-12-05 |
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 |
26 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.241; 2008 IF: 2.853 |
Call Number |
UA @ lucian @ c:irua:67086 |
Serial |
656 |
Permanent link to this record |
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|
|
Author |
de Bleecker, K.; Bogaerts, A.; Goedheer, W. |
Title |
Detailed modeling of hydrocarbon nanoparticle nucleation in acetylene discharges |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
Volume |
73 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
026405,1-16 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The initial stage of nanoparticle formation and growth in radiofrequency acetylene (C2H2) plasmas is investigated by means of a self-consistent one-dimensional fluid model. A detailed chemical kinetic scheme, containing electron impact, ion-neutral, and neutral-neutral reactions, has been developed in order to predict the underlying dust growth mechanisms and the most important dust precursors. The model considers 41 different species (neutrals, radicals, ions, and electrons) describing hydrocarbons (CnHm) containing up to 12 carbon atoms. Possible routes for particle growth are discussed. Both positive and negative ion reaction pathways are considered, as consecutive anion- and cation-molecule reactions seem to lead to a fast build up of the carbon skeleton. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
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Wos |
000235667700086 |
Publication Date |
2006-03-10 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited |
89 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.366; 2006 IF: 2.438 |
Call Number |
UA @ lucian @ c:irua:56337 |
Serial |
666 |
Permanent link to this record |
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|
|
Author |
De Bie, C.; Martens, T.; van Dijk, J.; Paulussen, S.; Verheyde, B.; Corthals, S.; Bogaerts, A. |
Title |
Dielectric barrier discharges used for the conversion of greenhouse gases: modeling the plasma chemistry by fluid simulations |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
20 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
024008,1-024008,11 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The conversion of methane to value-added chemicals and fuels is considered to be one of the challenges of the 21st century. In this paper we study, by means of fluid modeling, the conversion of methane to higher hydrocarbons or oxygenates by partial oxidation with CO2 or O2 in a dielectric barrier discharge. Sixty-nine different plasma species (electrons, ions, molecules, radicals) are included in the model, as well as a comprehensive set of chemical reactions. The calculation results presented in this paper include the conversion of the reactants and the yields of the reaction products as a function of residence time in the reactor, for different gas mixing ratios. Syngas (i.e. H2 + CO) and higher hydrocarbons (C2Hx) are typically found to be important reaction products. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000290719900009 |
Publication Date |
2011-04-02 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
38 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2011 IF: 2.521 |
Call Number |
UA @ lucian @ c:irua:87868 |
Serial |
689 |
Permanent link to this record |
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|
|
Author |
Borovinskaya, O.; Aghaei, M.; Flamigni, L.; Hattendorf, B.; Tanner, M.; Bogaerts, A.; Günther, D. |
Title |
Diffusion- and velocity-driven spatial separation of analytes from single droplets entering an ICP off-axis |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
Volume |
29 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
262-271 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The reproducible temporal separation of ion signals generated from a single multi-element droplet, observed in previous studies, was investigated in detail in this work using an ICPTOFMS with high temporal resolution. It was shown that the signal peak intensities of individual elements temporally shift relative to each other only for droplets moving through the plasma off-axis. The magnitude of these shifts correlated with the vaporization temperatures of the analytes and depended on the radial position of the droplets as well as on the thermal properties and velocity profiles of the carrier gases of the ICP. The occurrence of the signal shifting was explained by a spatial separation of analytes already present in the vapor phase in the ICP from a yet unvaporized residue of the droplet. This separation is most likely driven by anisotropic diffusion of vaporized analytes towards the plasma axis and a radial velocity gradient. The proposed explanation is supported by modeling of the gas velocities inside the ICP and imaging of the atomic and ionic emissions produced from single droplets, whose patterns were sloping towards the center of the torch. The effects observed in these studies are important not only for the fundamental understanding of analyteplasma interactions but have also a direct impact on the signal intensities and stability. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
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Wos |
000329934000006 |
Publication Date |
2013-11-02 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
18 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.379; 2014 IF: 3.466 |
Call Number |
UA @ lucian @ c:irua:112897 |
Serial |
697 |
Permanent link to this record |
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|
|
Author |
Zhao, S.-X.; Gao, F.; Wang, Y.-N.; Bogaerts, A. |
Title |
The effect of F2 attachment by low-energy electrons on the electron behaviour in an Ar/CF4 inductively coupled plasma |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
21 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
025008-025008,13 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The electron behaviour in an Ar/CF4 inductively coupled plasma is investigated by a Langmuir probe and a hybrid model. The simulated and measured results include electron density, temperature and electron energy distribution function for different values of Ar/CF4 ratio, coil power and gas pressure. The hybrid plasma equipment model simulations show qualitative agreement with experiment. The effect of F2 electron attachment on the electron behaviour is explored by comparing two sets of data based on different F atom boundary conditions. It is demonstrated that electron attachment at F2 molecules is responsible for the depletion of low-energy electrons, causing a density decrease as well as a temperature increase when CF4 is added to an Ar plasma. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000302779400022 |
Publication Date |
2012-03-12 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
23 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2012 IF: 2.515 |
Call Number |
UA @ lucian @ c:irua:96549 |
Serial |
841 |
Permanent link to this record |
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|
|
Author |
Liu, Y.-X.; Zhang, Q.-Z.; Liu, L.; Song, Y.-H.; Bogaerts, A.; Wang, Y.-N. |
Title |
Electron bounce resonance heating in dual-frequency capacitively coupled oxygen discharges |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
22 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
025012-11 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The electron bounce resonance heating (BRH) in dual-frequency capacitively coupled plasmas operated in oxygen is studied by different experimental methods and a particle-in-cell/Monte Carlo collision (PIC/MCC) simulation, and compared with the electropositive argon discharge. In comparison with argon, the experimental results show that in an oxygen discharge the resonance peaks in positive-ion density and light intensity tend to occur at larger electrode gaps. Moreover, at electrode gaps L > 2.5 cm, the positive-ion (and electron) density and the light emission drop monotonically in the oxygen discharge upon increasing L, whereas they rise (after an initial drop) in the argon case. At resonance gap the electronegativity reaches its maximum due to the BRH. All these experimental observations are explained by PIC/MCC simulations, which show that in the oxygen discharge the bulk electric field becomes quite strong and is out of phase with the sheath field. Therefore, it retards the resonance electrons when traversing the bulk, resulting in a suppressed BRH. Both experiment and simulation results show that this effect becomes more pronounced at lower high-frequency power, when the discharge mode changes from electropositive to electronegative. In a pure oxygen discharge, the BRH is suppressed with increasing pressure and almost diminishes at 12 Pa. Finally, the driving frequency significantly affects the BRH, because it determines the phase relation between bulk electric field and sheath electric field. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000317275400014 |
Publication Date |
2013-03-18 |
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 |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2013 IF: 3.056 |
Call Number |
UA @ lucian @ c:irua:106534 |
Serial |
911 |
Permanent link to this record |
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|
|
Author |
Van Laer, K.; Tinck, S.; Samara, V.; de Marneffe, J.F.; Bogaerts, A. |
Title |
Etching of low-k materials for microelectronics applications by means of a N2/H2 plasma : modeling and experimental investigation |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
22 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
025011-25019 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, we investigate the etch process of so-called low-k organic material by means of a N2/H2 capacitively coupled plasma, as applied in the micro-electronics industry for the manufacturing of computer chips. In recent years, such an organic material has emerged as a possible alternative for replacing bulk SiO2 as a dielectric material in the back-end-of-line, because of the smaller parasitic capacity between adjacent conducting lines, and thus a faster propagation of the electrical signals throughout the chip. Numerical simulations with a hybrid plasma model, using an extensive plasma and surface chemistry set, as well as experiments are performed, focusing on the plasma properties as well as the actual etching process, to obtain a better insight into the underlying mechanisms. Furthermore, the effects of gas pressure, applied power and gas composition are investigated to try to optimize the etch process. In general, the plasma density reaches a maximum near the wafer edge due to the so-called 'edge effect'. As a result, the etch rate is not uniform but will also reach its maximum near the wafer edge. The pressure seems not to have a big effect. A higher power increases the etch rate, but the uniformity becomes (slightly) worse. The gas mixing ratio has no significant effect on the etch process, except when a pure H2 or N2 plasma is used, illustrating the synergistic effects of a N2/H2 plasma. In fact, our calculations reveal that the N2/H2 plasma entails an ion-enhanced etch process. The simulation results are in reasonable agreement with the experimental values. The microscopic etch profile shows the desired anisotropic shape under all conditions under study. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000317275400013 |
Publication Date |
2013-03-18 |
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 |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2013 IF: 3.056 |
Call Number |
UA @ lucian @ c:irua:106654 |
Serial |
1084 |
Permanent link to this record |
|
|
|
Author |
Zhang, Q.-Z.; Liu, Y.-X.; Jiang, W.; Bogaerts, A.; Wang, Y.-N. |
Title |
Heating mechanism in direct current superposed single-frequency and dual-frequency capacitively coupled plasmas |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
22 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
025014-25018 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this work particle-in-cell/Monte Carlo collision simulations are performed to study the heating mechanism and plasma characteristics in direct current (dc) superposed radio-frequency (RF) capacitively coupled plasmas, operated both in single-frequency (SF) and dual-frequency (DF) regimes. An RF (60/2 MHz) source is applied on the bottom electrode to sustain the discharge, and a dc source is fixed on the top electrode. The heating mechanism appears to be very different in dc superposed SF and DF discharges. When only a single source of 60 MHz is applied, the plasma bulk region is reduced by the dc source, thus the ionization rate and hence the electron density decrease with rising dc voltage. However, when a DF source of 60 and 2 MHz is applied, the electron density can increase upon addition of a dc voltage, depending on the gap length and applied dc voltage. This is explained from the spatiotemporal ionization rates in the DF discharge. In fact, a completely different behavior is observed for the ionization rate in the two half-periods of the LF source. In the first LF half-period, the situation resembles the dc superposed SF discharge, and the reduced plasma bulk region due to the negative dc bias results in a very small effective discharge area and a low ionization rate. On the other hand, in the second half-period, the negative dc bias is to some extent counteracted by the LF voltage, and the sheath close to the dc electrode becomes particularly thin. Consequently, the amplitude of the high-frequency sheath oscillations at the top electrode is largely enhanced, while the LF sheath at the bottom electrode is in its expanding phase and can thus well confine the high-energy electrons. Therefore, the ionization rate increases considerably in this second LF half-period. Furthermore, in addition to the comparison between SF and DF discharges and the effect of gap length and dc voltage, the effect of secondary electrons is examined. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000317275400016 |
Publication Date |
2013-03-28 |
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 |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2013 IF: 3.056 |
Call Number |
UA @ lucian @ c:irua:106877 |
Serial |
1413 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A. |
Title |
Hybrid Monte Carlo: fluid model for studying the effects of nitrogen addition to argon glow discharges |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
Volume |
64 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
126-140 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A computer model is developed for describing argon/nitrogen glow discharges. The species taken into account in the model include electrons, Ar atoms in the ground state and in the 4s metastable levels, N2 molecules in the ground state and in six different electronically excited levels, N atoms, Ar+ ions, N+, N2+, N3+ and N4+ ions. The fast electrons are simulated with a Monte Carlo model, whereas all other species are treated in a fluid model. 74 different chemical reactions are considered in the model. The calculation results include the densities of all the different plasma species, as well as information on their production and loss processes. The effect of different N2 additions, in the range between 0.1 and 10%, is investigated. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000263621300002 |
Publication Date |
2008-12-02 |
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 |
49 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.241; 2009 IF: 2.719 |
Call Number |
UA @ lucian @ c:irua:72829 |
Serial |
1525 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
Title |
Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
Volume |
134 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
1256-1260 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000301084300086 |
Publication Date |
2011-11-30 |
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 |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
13.858 |
Times cited |
56 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 13.858; 2012 IF: 10.677 |
Call Number |
UA @ lucian @ c:irua:97163 |
Serial |
1673 |
Permanent link to this record |
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|
|
Author |
de Bleecker, K.; Bogaerts, A.; Goedheer, W.; Gijbels, R. |
Title |
Investigation of growth mechanisms of clusters in a silane discharge with the use of a fluid model |
Type |
A1 Journal article |
Year |
2004 |
Publication |
IEEE transactions on plasma science |
Abbreviated Journal |
Ieee T Plasma Sci |
Volume |
32 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
691-698 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000222278400026 |
Publication Date |
2004-06-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0093-3813; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.052 |
Times cited |
29 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.052; 2004 IF: 1.042 |
Call Number |
UA @ lucian @ c:irua:46379 |
Serial |
1732 |
Permanent link to this record |
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|
|
Author |
Gijbels, R.; Bogaerts, A. |
Title |
Modeling of glow discharge ion sources for mass spectrometry: potentials and limitations |
Type |
A3 Journal article |
Year |
1997 |
Publication |
Spectroscopy |
Abbreviated Journal |
|
Volume |
9 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
8-14 |
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 |
|
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:19600 |
Serial |
2123 |
Permanent link to this record |
|
|
|
Author |
Herrebout, D.; Bogaerts, A.; Gijbels, R. |
Title |
Modelleren van plasmas gebruikt voor de afzetting van dunne lagen |
Type |
A2 Journal article |
Year |
2004 |
Publication |
Chemie magazine |
Abbreviated Journal |
|
Volume |
|
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
34-38 |
Keywords |
A2 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 |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0379-7651 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:82302 |
Serial |
2149 |
Permanent link to this record |
|
|
|
Author |
Georgieva, V.; Bogaerts, A. |
Title |
Numerical simulation of dual frequency etching reactors: influence of the external process parameters on the plasma characteristics |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
98 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
023308,1-13 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000230931500016 |
Publication Date |
2005-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
75 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.068; 2005 IF: 2.498 |
Call Number |
UA @ lucian @ c:irua:53575 |
Serial |
2404 |
Permanent link to this record |
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|
|
Author |
Aghaei, M.; Flamigni, L.; Lindner, H.; Günther, D.; Bogaerts, A. |
Title |
Occurrence of gas flow rotational motion inside the ICP torch : a computational and experimental study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
Volume |
29 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
249-261 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
An inductively coupled plasma, connected to the sampling cone of a mass spectrometer, is computationally investigated. The occurrence of rotational motion of the auxiliary and carrier gas flows is studied. The effects of operating parameters, i.e., applied power and gas flow rates, as well as geometrical parameters, i.e., sampler orifice diameter and injector inlet diameter, are investigated. Our calculations predict that at higher applied power the auxiliary and carrier gas flows inside the torch move more forward to the sampling cone, which is validated experimentally for the auxiliary gas flow, by means of an Elan 6000 ICP-MS. Furthermore, an increase of the gas flow rates can also modify the occurrence of rotational motion. This is especially true for the carrier gas flow rate, which has a more pronounced effect to reduce the backward motion than the flow rates of the auxiliary and cooling gas. Moreover, a larger sampler orifice (e.g., 2 mm instead of 1 mm) reduces the backward flow of the auxiliary gas path lines. Finally, according to our model, an injector inlet of 2 mm diameter causes more rotations in the carrier gas flow than an injector inlet diameter of 1.5 mm, which can be avoided again by changing the operating parameters. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
|
Wos |
000329934000005 |
Publication Date |
2013-11-14 |
Series Editor |
|
Series Title |
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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 |
21 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.379; 2014 IF: 3.466 |
Call Number |
UA @ lucian @ c:irua:112896 |
Serial |
2427 |
Permanent link to this record |
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|
|
Author |
Kolev, I.; Bogaerts, A. |
Title |
PIC – MCC numerical simulation of a DC planar magnetron |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
Volume |
3 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
127-134 |
Keywords |
A1 Journal article; 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 |
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Place of Publication |
Weinheim |
Editor |
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Language |
|
Wos |
000235628300005 |
Publication Date |
2006-02-02 |
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 |
1612-8850;1612-8869; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.846 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.846; 2006 IF: 2.298 |
Call Number |
UA @ lucian @ c:irua:56077 |
Serial |
2621 |
Permanent link to this record |
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|
|
Author |
Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. |
Title |
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for 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 ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
025205-25209 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000329108000013 |
Publication Date |
2013-12-13 |
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 |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
51 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
Call Number |
UA @ lucian @ c:irua:112286 |
Serial |
2823 |
Permanent link to this record |
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|
Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
719-725 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000313426200036 |
Publication Date |
2012-11-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
17 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
Permanent link to this record |
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|
|
Author |
Autrique, D.; Clair, G.; L'Hermite, D.; Alexiades, V.; Bogaerts, A.; Rethfeld, B. |
Title |
The role of mass removal mechanisms in the onset of ns-laser induced plasma formation |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
114 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
023301-23310 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The present study focuses on the role of mass removal mechanisms in ns-laser ablation. A copper sample is placed in argon, initially set at standard pressure and temperature. Calculations are performed for a 6 ns laser pulse with a wavelength of 532 nm and laser fluences up to 10 J/cm2. The transient behavior in and above the copper target is described by a hydrodynamic model. Transmission profiles and ablation depths are compared with experimental results and similar trends are found. Our calculations reveal an interesting self-inhibiting mechanism: volumetric mass removal in the supercritical region triggers plasma shielding and therefore stops proceeding. This self-limiting process indicates that volumetric mass removal does not necessarily result in large ablation depths. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000321761600006 |
Publication Date |
2013-07-08 |
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 |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
31 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.068; 2013 IF: 2.185 |
Call Number |
UA @ lucian @ c:irua:109237 |
Serial |
2915 |
Permanent link to this record |
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|
Author |
Bogaerts, A.; Wagner, E.; Smith, B.W.; Winefordner, J.D.; Pollmann, D.; Harrison, W.W.; Gijbels, R. |
Title |
Three-dimensional density profiles of sputtered atoms and ions in a direct current glow discharge: experimental study and comparison with calculations |
Type |
A1 Journal article |
Year |
1997 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
Volume |
52 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
205-218 |
Keywords |
A1 Journal article; 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 |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
A1997WR97300006 |
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 |
|
Series Issue |
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Edition |
|
ISSN |
0584-8547; 0038-6987 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.241 |
Times cited |
46 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.241; 1997 IF: 2.448 |
Call Number |
UA @ lucian @ c:irua:19594 |
Serial |
3648 |
Permanent link to this record |
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Author |
Bogaerts, A.; Guenard, R.D.; Smith, B.W.; Winefordner, J.D.; Harrison, W.W.; Gijbels, R. |
Title |
Three-dimensional density profiles of the argon metastable atoms in a direct current glow discharge: experimental study and comparison with calculations |
Type |
A1 Journal article |
Year |
1997 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
Volume |
52 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
219-229 |
Keywords |
A1 Journal article; 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 |
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Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
A1997WR97300007 |
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 |
|
Series Issue |
|
Edition |
|
ISSN |
0584-8547; 0038-6987 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.241 |
Times cited |
36 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.241; 1997 IF: 2.448 |
Call Number |
UA @ lucian @ c:irua:19598 |
Serial |
3649 |
Permanent link to this record |
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Author |
Alves, L.L.; Bogaerts, A.; Guerra, V.; Turner, M.M. |
Title |
Foundations of modelling of nonequilibrium low-temperature plasmas |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
27 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
023002 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This work explains the need for plasma models, introduces arguments for choosing the type of model that better fits the purpose of each study, and presents the basics of the most common nonequilibrium low-temperature plasma models and the information available from each one, along with an extensive list of references for complementary in-depth reading. The paper presents the following models, organised according to the level of multi-dimensional description of the plasma: kinetic models, based on either a statistical particle-in-cell/Monte-Carlo approach or the solution to the Boltzmann equation (in the latter case, special focus is given to the description of the electron kinetics); multi-fluid models, based on the solution to the hydrodynamic equations; global (spatially-average) models, based on the solution to the particle and energy rate-balance equations for the main plasma species, usually including a very complete reaction chemistry; mesoscopic models for plasma–surface interaction, adopting either a deterministic approach or a stochastic dynamical Monte-Carlo approach. For each plasma model, the paper puts forward the physics context, introduces the fundamental equations, presents advantages and limitations, also from a numerical perspective, and illustrates its application with some examples. Whenever pertinent, the interconnection between models is also discussed, in view of multi-scale hybrid approaches. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000425688600001 |
Publication Date |
2018-02-20 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.302 |
Times cited |
17 |
Open Access |
OpenAccess |
Notes |
The authors would like to thank A Tejero-Del-Caz and A Berthelot for their technical contributions in writing the manuscript. This work was partially funded by Portuguese FCT —Fundação para a Ciência e a Tecnologia, under projects UID/ FIS/50010/2013, PTDC/FISPLA/1243/2014 (KIT-PLAS- MEBA) and PTDC/FIS-PLA/1420/2014 (PREMiERE). |
Approved |
Most recent IF: 3.302 |
Call Number |
PLASMANT @ plasmant @c:irua:149391 |
Serial |
4810 |
Permanent link to this record |
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|
|
Author |
Bal, K.M.; Huygh, S.; Bogaerts, A.; Neyts, E.C. |
Title |
Effect of plasma-induced surface charging on catalytic processes: application to CO2activation |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
27 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
024001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Understanding the nature and effect of the multitude of plasma–surface interactions in plasma catalysis is a crucial requirement for further process development and improvement. A particularly intriguing and rather unique property of a plasma-catalytic setup is the ability of the plasma to modify the electronic structure, and hence chemical properties, of the catalyst through charging, i.e. the absorption of excess electrons. In this work, we develop a quantum chemical model based on density functional theory to study excess negative surface charges in a heterogeneous catalyst exposed to a plasma. This method is specifically applied to investigate plasma-catalytic CO2 activation on supported M/Al2O3 (M=Ti, Ni, Cu) single atom catalysts. We find that (1) the presence of a negative surface charge dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO2 to CO and oxygen, and (2) the relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity. These results strongly point to plasma-induced surface charging of the catalyst as an important factor contributing to the plasma-catalyst synergistic effects frequently reported for plasma catalysis. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000424520100001 |
Publication Date |
2018-02-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.302 |
Times cited |
19 |
Open Access |
OpenAccess |
Notes |
KMB is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation—Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government— department EWI. |
Approved |
Most recent IF: 3.302 |
Call Number |
PLASMANT @ plasmant @c:irua:149285 |
Serial |
4813 |
Permanent link to this record |
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|
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Author |
Bogaerts, A. |
Title |
Editorial Catalysts: Special Issue on Plasma Catalysis |
Type |
Editorial |
Year |
2019 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
Volume |
9 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
196 |
Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, N2 fixation for the synthesis of NH3 or NOx, and CH4 conversion into higher hydrocarbons or oxygenates [...] |
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 |
000460702200090 |
Publication Date |
2019-02-21 |
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 |
2073-4344 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.082 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.082 |
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:159153 |
Serial |
5166 |
Permanent link to this record |
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Author |
Bal, K.M.; Bogaerts, A.; Neyts, E.C. |
Title |
Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
11 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
401-406 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. |
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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 |
000508473400008 |
Publication Date |
2020-01-16 |
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 |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
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Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
Call Number |
PLASMANT @ plasmant @c:irua:165587 |
Serial |
5442 |
Permanent link to this record |
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Author |
Sun, S.R.; Wang, H.X.; Bogaerts, A. |
Title |
Chemistry reduction of complex CO2chemical kinetics: application to a gliding arc plasma |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
29 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
025012 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A gliding arc (GA) plasma has great potential for CO2 conversion into value-added chemicals, because of its high energy efficiency. To improve the application, a 2D/3D fluid model is needed to investigate the CO2 conversion mechanisms in the actual discharge geometry. Therefore, the complex CO2 chemical kinetics description must be reduced due to the huge computational cost associated with 2D/3D models. This paper presents a chemistry reduction method for CO2 plasmas, based on the so-called directed relation graph method. Depending on the defined threshold values, some marginal species are identified. By means of a sensitivity analysis, we can further reduce the chemistry set by removing one by one the marginal species. Based on the socalled flux-sensitivity coupling, we obtain a reduced CO2 kinetics model, consisting of 36 or 15 species (depending on whether the 21 asymmetric mode vibrational states of CO2 are explicitly included or lumped into one group), which is applied to a GA discharge. The results are compared with those predicted with the full chemistry set, and very good agreement is reached. Moreover, the range of validity of the reduced CO2 chemistry set is checked, telling us that this reduced set is suitable for low power GA discharges. Finally, the time and spatial evolution of the CO2 plasma characteristics are presented, based on a 2D model with the reduced kinetics. |
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 |
000525600600001 |
Publication Date |
2020-02-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
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Notes |
We acknowledge financial support from the Fund for Scientific Research Flanders (FWO; Grant No. G.0383.16 N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. This work was also supported by the National Natural Science Foundation of China. (Grant Nos. 11735004, 11575019). SR Sun thanks the financial support from the National Postdoctoral Program for Innovative Talents (BX20180029). |
Approved |
Most recent IF: 3.8; 2020 IF: 3.302 |
Call Number |
PLASMANT @ plasmant @c:irua:167135 |
Serial |
6338 |
Permanent link to this record |
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Author |
Vervloessem, E.; Gorbanev, Y.; Nikiforov, A.; De Geyter, N.; Bogaerts, A. |
Title |
Sustainable NOxproduction from air in pulsed plasma: elucidating the chemistry behind the low energy consumption |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
Volume |
24 |
Issue ![sorted by Issue field, ascending order (up)](img/sort_asc.gif) |
2 |
Pages |
916-929 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
N-Based fertilisers are paramount to support our still-growing world population. Current industrial N<sub>2</sub>fixation is heavily fossil fuel-dependent, therefore, a lot of work is put into the development of fossil-free pathways. Plasma technology offers a fossil-free and flexible method for N<sub>2</sub>fixation that is compatible with renewable energy sources. We present here a pulsed plasma jet for direct NO<sub><italic>x</italic></sub>production from air. The pulsed power allows for a record-low energy consumption (EC) of 0.42 MJ (mol N)<sup>−1</sup>. This is the lowest reported EC in plasma-based N<sub>2</sub>fixation at atmospheric pressure thus far. We compare our experimental data with plasma chemistry modelling, and obtain very good agreement. Hence, we can use our model to explain the underlying mechanisms responsible for this low EC. The pulsed power and the corresponding pulsed gas temperature are the reason for the very low EC: they provide a strong vibrational–translational non-equilibrium and promote the non-thermal Zeldovich mechanism. This insight is important for the development of the next generation of plasma sources for energy-efficient NO<sub><italic>x</italic></sub>production. |
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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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Language |
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Wos |
000739578400001 |
Publication Date |
2021-12-22 |
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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 |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.8 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
H2020 European Research Council, grant agreement no. 810182 – SCOPE ERC Synergy project ; Herculesstichting; Fonds Wetenschappelijk Onderzoek, EOS ID 30505023 FWO grant ID GoF9618n ; Universiteit Antwerpen; This research was supported by the Excellence of Science FWO-FNRS project (NITROPLASM, FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 – SCOPE ERC Synergy project), and through long-term structural funding (Methusalem). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI) and the UAntwerpen. We thank E. H. Choi and coworkers from the Plasma Bioscience Research Center (Korea) for providing the Soft Jet plasma source, as well as K. van’t Veer and C. Verheyen for the fruitful discussion on the electron loss fraction calculations. The graphical abstract was designed using resources from Flaticon.com. |
Approved |
Most recent IF: 9.8 |
Call Number |
PLASMANT @ plasmant @c:irua:185450 |
Serial |
6906 |
Permanent link to this record |