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Records |
Links |
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Author |
Chen, Z.; Bleiner, D.; Bogaerts, A. |
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Title |
Effect of ambient pressure on laser ablation and plume expansion dynamics: a numerical simulation |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
99 |
Issue |
6 |
Pages |
063304,1-9 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
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Language |
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Wos |
000236464400008 |
Publication Date |
2006-04-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; |
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 |
42 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2006 IF: 2.316 |
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Call Number |
UA @ lucian @ c:irua:56903 |
Serial |
794 |
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Permanent link to this record |
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Author |
Okhrimovskyy, A.; Bogaerts, A.; Gijbels, R. |
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Title |
Incorporating the gas flow in a numerical model of rf discharges in methane |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
96 |
Issue |
6 |
Pages |
3070-3076 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
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Language |
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Wos |
000223720000005 |
Publication Date |
2004-09-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; |
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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Notes |
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Approved |
Most recent IF: 2.068; 2004 IF: 2.255 |
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Call Number |
UA @ lucian @ c:irua:48102 |
Serial |
1596 |
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Permanent link to this record |
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Author |
Ariskin, D.A.; Schweigert, I.V.; Alexandrov, A.L.; Bogaerts, A.; Peeters, F.M. |
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Title |
Modeling of chemical processes in the low pressure capacitive radio frequency discharges in a mixture of Ar/C2H2 |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
105 |
Issue |
6 |
Pages |
063305,1-063305,9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We study the properties of a capacitive 13.56 MHz discharge with a mixture of Ar/C<sub>2</sub>H<sub>2</sub> taking into account the plasmochemistry and growth of heavy hydrocarbons. A hybrid model was developed to combine the kinetic description for electron motion and the fluid approach for negative and positive ion transports and plasmochemical processes. A significant change in plasma parameters related to injection of 5.8% portion of acetylene in argon was observed and analyzed. We found that the electronegativity of the mixture is about 30%. The densities of negatively and positively charged heavy hydrocarbons are sufficiently large to be precursors for the formation of nanoparticles in the discharge volume. |
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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 |
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Language |
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Wos |
000264774000059 |
Publication Date |
2009-03-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; |
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 |
21 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2009 IF: 2.072 |
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Call Number |
UA @ lucian @ c:irua:74496 |
Serial |
2121 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Yan, M.; Gijbels, R.; Goedheer, W. |
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Title |
Modeling of ionization of argon in an analytical capacitively coupled radio-frequency glow discharge |
Type |
A1 Journal article |
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Year |
1999 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
86 |
Issue |
6 |
Pages |
2990-3001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
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Language |
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Wos |
000082232400010 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; |
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 |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 1999 IF: 2.275 |
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Call Number |
UA @ lucian @ c:irua:28320 |
Serial |
2127 |
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Permanent link to this record |
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Author |
Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S. |
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Title |
Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Pure and applied chemistry |
Abbreviated Journal |
Pure Appl Chem |
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Volume |
82 |
Issue |
6 |
Pages |
1283-1299 |
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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 modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations. |
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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 |
London |
Editor |
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Language |
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Wos |
000279063900010 |
Publication Date |
2010-04-21 |
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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 |
1365-3075;0033-4545; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.626 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.626; 2010 IF: 2.134 |
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Call Number |
UA @ lucian @ c:irua:82108 |
Serial |
2134 |
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Permanent link to this record |
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Author |
Lindner, H.; Bogaerts, A. |
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Title |
Multi-element model for the simulation of inductively coupled plasmas : effects of helium addition to the central gas stream |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Spectrochimica acta: part B : atomic spectroscopy |
Abbreviated Journal |
Spectrochim Acta B |
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Volume |
66 |
Issue |
6 |
Pages |
421-431 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A model for an atmospheric pressure inductively coupled plasma (ICP) is developed which allows rather easy extension to a variable number of species and ionisation degrees. This encompasses an easy calculation of transport parameters for mixtures, ionisation and heat capacity. The ICP is modeled in an axisymmetric geometry, taking into account the gas streaming into a flowing ambient gas. A mixture of argon and helium is applied in the injector gas stream as it is often done in laser ablation ICP spectrometry. The results show a strong influence of the added helium on the center of the ICP, which is important for chemical analysis. The length of the central channel is significantly increased and the temperature inside is significantly higher than in the case of pure argon. This means that higher gas volume flow rates can be applied by addition of helium compared to the use of pure argon. This has the advantage that the gas velocity in the transport system towards the ICP can be increased, which allows shorter washout-times. Consequently, shorter measurement times can be achieved, e.g. for spatial mapping analyses in laser ablation ICP spectrometry. Furthermore, the higher temperature and the longer effective plasma length will increase the maximum size of droplets or particles injected into the ICP that are completely evaporated at the detection site. Thus, we expect an increase of the analytical performance of the ICP by helium addition to the injector gas. |
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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 |
Oxford |
Editor |
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Language |
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Wos |
000293488700003 |
Publication Date |
2011-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0584-8547; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.241 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.241; 2011 IF: 2.876 |
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Call Number |
UA @ lucian @ c:irua:90190 |
Serial |
2209 |
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Permanent link to this record |
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Author |
Tinck, S.; Boullart, W.; Bogaerts, A. |
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Title |
Simulation of an Ar/Cl2 inductively coupled plasma: study of the effect of bias, power and pressure and comparison with experiments |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
41 |
Issue |
6 |
Pages |
065207,1-14 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A hybrid model, called the hybrid plasma equipment model, was used to study Ar/Cl(2) inductively coupled plasmas used for the etching of Si. The effects of substrate bias, source power and gas pressure on the plasma characteristics and on the fluxes and energies of plasma species bombarding the substrate were observed. A comparison with experimentally measured etch rates was made to investigate how the etch process is influenced and which plasma species mainly account for the etch process. First, the general plasma characteristics are investigated at the following operating conditions: 10% Ar 90% Cl(2) gas mixture, 5mTorr total gas pressure, 100 sccm gas flow rate, 250W source power, -200V dc bias at the substrate electrode and an operating frequency of 13.56MHz applied to the coil and to the substrate electrode. Subsequently, the pressure is varied from 5 to 80mTorr, the substrate bias from -100 to -300V and the source power from 250 to 1000W. Increasing the total gas pressure results in a decrease of the etch rate and a less anisotropic flux to the substrate due to more collisions of the ions in the sheath. Increasing the substrate bias has an effect on the energy of the ions bombarding the substrate and to a lesser extent on the magnitude of the ion flux. When source power is increased, it was found that, not the energy, but the magnitude of the ion flux is increased. The etch rate was more influenced by a variation of the substrate bias than by a variation of the source power, at these operating conditions. These results suggest that the etch process is mainly affected by the energy of the ions bombarding the substrate and the magnitude of the ion flux, and to a lesser extent by the magnitude of the radical flux. |
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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 |
London |
Editor |
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Language |
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Wos |
000254153900022 |
Publication Date |
2008-02-27 |
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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 |
31 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.588; 2008 IF: 2.104 |
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Call Number |
UA @ lucian @ c:irua:67019 |
Serial |
3010 |
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Permanent link to this record |
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Author |
Tinck, S.; Bogaerts, A.; Shamiryan, D. |
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Title |
Simultaneous etching and deposition processes during the etching of silicon with a Cl2/O2/Ar inductively coupled plasma |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
8 |
Issue |
6 |
Pages |
490-499 |
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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 article, surface processes occurring during the etching of Si with a Cl2/O2/Ar plasma are investigated by means of experiments and modeling. Cl2-based plasmas are commonly used to etch silicon, while a small fraction of O2 is added to protect the sidewalls from lateral etching during the shallow trench isolation process. When the oxygen fraction exceeds a critical value, the wafer surface process changes from an etching regime to a deposition regime, drastically reducing the etch rate. This effect is commonly referred to as the etch stop phenomenon. To gain better understanding of this mechanism, the oxygen fraction is varied in the gas mixture and special attention is paid to the effects of oxygen and of the redeposition of non-volatile etched species on the overall etch/deposition process. It is found that, when the O2 flow is increased, the etch process changes from successful etching to the formation of a rough surface, and eventually to the actual growth of an oxide layer which completely blocks the etching of the underlying Si. The size of this etch stop island was found to increase as a function of oxygen flow, while its thickness was dependent on the amount of Si etched. This suggests that the growth of the oxide layer mainly depends on the redeposition of non-volatile etch products. The abrupt change in the etch rate as a function of oxygen fraction was not found back in the oxygen content of the plasma, suggesting the competitive nature between oxidation and chlorination at the wafer. Finally, the wafer and reactor wall compositions were investigated by modeling and it was found that the surface rapidly consisted mainly of SiO2 when the O2 flow was increased above about 15 sccm. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
000292116800003 |
Publication Date |
2011-03-29 |
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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 |
1612-8850; |
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 |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.846; 2011 IF: 2.468 |
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Call Number |
UA @ lucian @ c:irua:90926 |
Serial |
3014 |
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Permanent link to this record |
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Author |
Georgieva, V.; Saraiva, M.; Jehanathan, N.; Lebelev, O.I.; Depla, D.; Bogaerts, A. |
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Title |
Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments |
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 |
6 |
Pages |
065107,1-065107,8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between. |
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Address |
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Corporate Author |
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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 |
000263824200024 |
Publication Date |
2009-03-03 |
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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 |
37 |
Open Access |
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Notes |
Iwt |
Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
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Call Number |
UA @ lucian @ c:irua:73246 |
Serial |
3110 |
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Permanent link to this record |
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Author |
Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A. |
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Title |
Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
23 |
Issue |
6 |
Pages |
1414-1423 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material. |
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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 |
Washington, D.C. |
Editor |
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Language |
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Wos |
000288291400011 |
Publication Date |
2011-02-23 |
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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 |
0897-4756;1520-5002; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
9 |
Open Access |
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Notes |
Iwt; Fwo; Esteem 026019; Iap |
Approved |
Most recent IF: 9.466; 2011 IF: 7.286 |
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Call Number |
UA @ lucian @ c:irua:87642 |
Serial |
3605 |
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Permanent link to this record |
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Author |
Georgieva, V.; Voter, A.F.; Bogaerts, A. |
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Title |
Understanding the surface diffusion processes during magnetron sputter-deposition of complex oxide Mg-Al-O thin films |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
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Volume |
11 |
Issue |
6 |
Pages |
2553-2558 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
It is known that film structure may change dramatically with the extent of surface diffusion during the film growth process. In the present work, surface diffusion, induced thermally or activated by energetic impacts, is investigated theoretically under conditions appropriate for magnetron sputter-deposition of MgAlO thin films with varying stoichiometry. The distribution of surface diffusion energy barriers available to the system was determined for each stoichiometry, which allowed assessing in a qualitative way how much surface diffusion will take place on the time scale available between deposition events. The activation energy barriers increase with the Al concentration in the film, and therefore, the surface diffusion rates in the time frame of typical deposition rates drop, which can explain the decrease in crystallinity in the film structure and the transition to amorphous structure. The deposition process and the immediate surface diffusion enhanced by the energetic adatoms are simulated by means of a molecular dynamics model. The longer-time thermal surface diffusion and the energy landscape are studied by the temperature accelerated dynamics method, applied in an approximate way. The surface diffusion enhanced by the energetic impacts appears to be very important for the film structure in the low-temperature deposition regime. |
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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 |
000291074600068 |
Publication Date |
2011-04-11 |
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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 |
1528-7483;1528-7505; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.055 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.055; 2011 IF: 4.720 |
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Call Number |
UA @ lucian @ c:irua:89566 |
Serial |
3806 |
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Permanent link to this record |
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Author |
Khalilov, U.; Bogaerts, A.; Neyts, E.C. |
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Title |
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
|
|
Volume |
6 |
Issue |
6 |
Pages |
10306 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level. |
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|
Address |
PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium |
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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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|
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Language |
English |
Wos |
000367584500001 |
Publication Date |
2015-12-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
12.124 |
Times cited |
37 |
Open Access |
|
|
|
Notes |
The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
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|
Call Number |
c:irua:129975 |
Serial |
3990 |
|
Permanent link to this record |
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Author |
Khosravian, N.; Kamaraj, B.; Neyts, E.C.; Bogaerts, A. |
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|
Title |
Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
|
Volume |
6 |
Issue |
6 |
Pages |
19466 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon impact of OH radicals, and to obtain fundamental information about the underlying reaction mechanisms. Furthermore, we apply non-reactive MD simulations to investigate the long-term effect of this mutation, with possible implications for drug binding. Our simulations indicate that the interaction of OH radicals with TM6 might lead to the breaking of C-C and C-N peptide bonds, which eventually cause fragmentation of TM6. Moreover, according to our simulations, the OH radicals can yield mutation in the aromatic ring of phenylalanine in TM6, which in turn affects its structure. As TM6 plays an important role in the binding of a range of cytotoxic drugs with P-glycoprotein, any changes in its structure are likely to affect the response of the tumor cell in chemotherapy. This is crucial for cancer therapies based on reactive oxygen species, such as plasma treatment. |
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Address |
Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium |
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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 |
English |
Wos |
000369573900001 |
Publication Date |
2016-02-09 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.259 |
Times cited |
7 |
Open Access |
|
|
|
Notes |
The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.” |
Approved |
Most recent IF: 4.259 |
|
|
Call Number |
c:irua:131610 |
Serial |
4031 |
|
Permanent link to this record |
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|
|
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Author |
Attri, P.; Yusupov, M.; Park, J.H.; Lingamdinne, L.P.; Koduru, J.R.; Shiratani, M.; Choi, E.H.; Bogaerts, A. |
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|
Title |
Mechanism and comparison of needle-type non-thermal direct and indirect atmospheric pressure plasma jets on the degradation of dyes |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
|
Volume |
6 |
Issue |
6 |
Pages |
34419 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Purified water supply for human use, agriculture and industry is the major global priority nowadays. The advanced oxidation process based on atmospheric pressure non-thermal plasma (NTP) has been used for purification of wastewater, although the underlying mechanisms of degradation of organic pollutants are still unknown. In this study we employ two needle-type atmospheric pressure non-thermal plasma jets, i.e., indirect (ID-APPJ) and direct (D-APPJ) jets operating at Ar feed gas, for the treatment of methylene blue, methyl orange and congo red dyes, for two different times (i.e., 20 min and 30 min). Specifically, we study the decolorization/degradation of all three dyes using the above mentioned plasma sources, by means of UV-Vis spectroscopy, HPLC and a density meter. We also employ mass spectroscopy to verify whether only decolorization or also degradation takes place after treatment of the dyes by the NTP jets. Additionally, we analyze the interaction of OH radicals with all three dyes using reactive molecular dynamics simulations, based on the density functional-tight binding method. This investigation represents the first report on the degradation of these three different dyes by two types of NTP setups, analyzed by various methods, and based on both experimental and computational studies. |
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|
Address |
Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium |
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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 |
English |
Wos |
000385172300001 |
Publication Date |
2016-10-06 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.259 |
Times cited |
23 |
Open Access |
|
|
|
Notes |
We gratefully acknowledge the grant received from the SRC program of the National Research Foundation of Korea (NRF), funded by the Korean Government (MEST) (No. 20100029418). PA is thankful to FY 2015 Japan Society for the Promotion of Science (JSPS) invitation fellowship. This work was partly supported by MEXT KAKENHI Grant Number 24108009 and JSPS KAKENHI Grant Number JP16H03895. M. Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. |
Approved |
Most recent IF: 4.259 |
|
|
Call Number |
PLASMANT @ plasmant @ c:irua:135847 |
Serial |
4283 |
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Permanent link to this record |
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Author |
Gao, M.; Zhang, Y.; Wang, H.; Guo, B.; Zhang, Q.; Bogaerts, A. |
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|
Title |
Mode Transition of Filaments in Packed-Bed Dielectric Barrier Discharges |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
|
|
Volume |
8 |
Issue |
6 |
Pages |
248 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
We investigated the mode transition from volume to surface discharge in a packed bed dielectric barrier discharge reactor by a two-dimensional particle-in-cell/Monte Carlo collision method. The calculations are performed at atmospheric pressure for various driving voltages and for gas mixtures with different N2 and O2 compositions. Our results reveal that both a change of the driving voltage and gas mixture can induce mode transition. Upon increasing voltage, a mode transition from hybrid (volume+surface) discharge to pure surface discharge occurs, because the charged species can escape much more easily to the beads and charge the bead surface due to the strong electric field at high driving voltage. This significant surface charging will further enhance the tangential component of the electric field along the dielectric bead surface, yielding surface ionization waves (SIWs). The SIWs will give rise to a high concentration of reactive species on the surface, and thus possibly enhance the surface activity of the beads, which might be of interest for plasma catalysis. Indeed, electron impact excitation and ionization mainly take place near the bead surface. In addition, the propagation speed of SIWs becomes faster with increasing N2 content in the gas mixture, and slower with increasing O2 content, due to the loss of electrons by attachment to O2
molecules. Indeed, the negative O-2 ion density produced by electron impact attachment is much higher than the electron and positive O+2 ion density. The different ionization rates between N2 and O2 gases will create different amounts of electrons and ions on the dielectric bead surface, which might also have effects in plasma catalysis. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000436128600027 |
Publication Date |
2018-06-15 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2073-4344 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.082 |
Times cited |
7 |
Open Access |
OpenAccess |
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|
Notes |
The authors are very grateful to Wei Jiang for the useful discussions on the particle-incell/ Monte-Carlo collision model. |
Approved |
Most recent IF: 3.082 |
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|
Call Number |
PLASMANT @ plasmant @c:irua:152171 |
Serial |
4991 |
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Permanent link to this record |
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Author |
Rezaei, F.; Gorbanev, Y.; Chys, M.; Nikiforov, A.; Van Hulle, S.W.H.; Cos, P.; Bogaerts, A.; De Geyter, N. |
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Title |
Investigation of plasma-induced chemistry in organic solutions for enhanced electrospun PLA nanofibers |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
15 |
Issue |
6 |
Pages |
1700226 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
Electrospinning is a versatile technique for the fabrication of polymer-based nano/microfibers. Both physical and chemical characteristics of pre-electrospinning polymer solutions affect the morphology and chemistry of electrospun nanofibers. An atmospheric-pressure plasma jet has previously been shown to induce physical modifications in polylactic acid (PLA) solutions. This work aims at investigating the plasma-induced chemistry in organic solutions of PLA, and their effects on the resultant PLA nanofibers. Therefore, very broad range of gas, liquid, and solid (nanofiber) analyzing techniques has been applied. Plasma alters the acidity of the solutions. SEM studies illustrated that complete fiber morphology enhancement only occurred when both PLA and solvent molecules were exposed to preelectrospinning plasma treatment.
Additionally, the surface
chemistry of the PLA nanofibers
was mostly preserved. |
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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 |
000436407300005 |
Publication Date |
2018-03-24 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
12 |
Open Access |
Not_Open_Access |
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|
Notes |
Fonds Wetenschappelijk Onderzoek, G.0379.15N ; FP7 Ideas: European Research Council, 335929 (PLASMATS) ; European Marie Sklodowska-Curie Individual Fellowship “LTPAM”, 657304 ; |
Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @c:irua:152173 |
Serial |
4992 |
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Permanent link to this record |
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Author |
Zhang, Q.-Z.; Wang, W.-Z.; Bogaerts, A. |
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Title |
Importance of surface charging during plasma streamer propagation in catalyst pores |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
27 |
Issue |
6 |
Pages |
065009 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is gaining increasing interest, but the underlying mechanisms are far from understood. Different catalyst materials will have different chemical effects, but in addition, they might also have different dielectric constants, which will affect surface charging, and thus the plasma behavior. In this work, we demonstrate that surface charging plays an important role in the streamer propagation and discharge enhancement inside catalyst pores, and in the plasma distribution along the dielectric surface, and this role greatly depends on the dielectric constant of the material. For εr50, surface charging causes the plasma to spread along the dielectric surface and inside the pores, leading to deeper plasma streamer penetration, while for εr>50 or for metallic coatings, the discharge is more localized, due to very weak surface charging. In addition, at εr=50, the significant surface charge density near the pore entrance causes a large potential drop at the sharp pore edges, which induces a strong electric field and results in most pronounced plasma enhancement near the pore entrance. |
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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 |
000436845700002 |
Publication Date |
2018-06-27 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
13 |
Open Access |
OpenAccess |
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|
Notes |
We acknowledge financial support from the European Marie Skłodowska-Curie Individual Fellowship within H2020 (Grant Agreement 702604) and from the TOP-BOF project of the University of Antwerp. 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: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:152243 |
Serial |
4995 |
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Permanent link to this record |
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Author |
Gröger, S.; Ramakers, M.; Hamme, M.; Medrano, J.A.; Bibinov, N.; Gallucci, F.; Bogaerts, A.; Awakowicz, P. |
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Title |
Characterization of a nitrogen gliding arc plasmatron using optical emission spectroscopy and high-speed camera |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
52 |
Issue |
6 |
Pages |
065201 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A gliding arc plasmatron (GAP), which is very promising for purification and gas conversion,
is characterized in nitrogen using optical emission spectroscopy and high-speed photography,
because the cross sections of electron impact excitation of N 2 are well known. The gas
temperature (of about 5500 K), the electron density (up to 1.5 × 10 15 cm −3 ) and the reduced
electric field (of about 37 Td) are determined using an absolutely calibrated intensified charge-
coupled device (ICCD) camera, equipped with an in-house made optical arrangement for
simultaneous two-wavelength diagnostics, adapted to the transient behavior of a GA channel
in turbulent gas flow. The intensities of nitrogen molecular emission bands, N 2 (C–B,0–0) as
well as N +
2 (B–X,0–0), are measured simultaneously. The electron density and the reduced
electric field are determined at a spatial resolution of 30 µm, using numerical simulation and
measured emission intensities, applying the Abel inversion of the ICCD images. The temporal
behavior of the GA plasma channel and the formation of plasma plumes are studied using a
high-speed camera. Based on the determined plasma parameters, we suggest that the plasma
plume formation is due to the magnetization of electrons in the plasma channel of the GAP by
an axial magnetic field in the plasma vortex. |
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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 |
000451745900001 |
Publication Date |
2018-11-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
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Impact Factor |
2.588 |
Times cited |
7 |
Open Access |
Not_Open_Access: Available from 30.11.2019
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Notes |
The authors are very grateful to Professor Kurt Behringer for the development of the program code for simulation of emis- sion spectra of nitrogen. |
Approved |
Most recent IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:155974 |
Serial |
5141 |
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Permanent link to this record |
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Author |
Lin, A.; Gorbanev, Y.; De Backer, J.; Van Loenhout, J.; Van Boxem, W.; Lemière, F.; Cos, P.; Dewilde, S.; Smits, E.; Bogaerts, A. |
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Title |
Non‐Thermal Plasma as a Unique Delivery System of Short‐Lived Reactive Oxygen and Nitrogen Species for Immunogenic Cell Death in Melanoma Cells |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Advanced Science |
Abbreviated Journal |
Adv Sci |
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Volume |
6 |
Issue |
6 |
Pages |
1802062 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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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 |
000462613100001 |
Publication Date |
2019-01-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
2198-3844 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.034 |
Times cited |
39 |
Open Access |
OpenAccess |
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Notes |
This study was funded in part by the Flanders Research Foundation (grant no. 12S9218N) and the European Marie Sklodowska-Curie Individual Fellowship within Horizon2020 (LTPAM) grant no. 743151). The microsecond-pulsed power supply was purchased following discussions with the C. & J. Nyheim Plasma Institute at Drexel University. The authors would like to thank Dr. Erik Fransen for his expertise and guidance with the statistical models and analysis used here. The authors would also like to thank Dr. Sander Bekeschus of the Leibniz Institute for Plasma Science and Technology for the discussions at conferences and workshops. A.L. contributed to the design and carrying out of all experiments. A.L. also wrote the manuscript. Y.G. contributed to the design and carrying out of experiments involving chemical measurements. Y.G. also contributed to writing the chemical portions of the manuscript. J.D.B. contributed to the design and carrying out of in vivo experiments. J.D.B. also contributed to writing the portions of the manuscript involving animal experiments and care. J.V.L. contributed to the optimization of the calreticulin protocol used in the experiments. W.V.B. contributed to optimization of colorimetric assays used in the experiments. F.L. contributed to mass spectrometry measurements. P.C., S.D., E.S., and A.B. provided workspace, equipment, and valuable discussions for the project. All authors participated in the review of the manuscript.; Flanders Research Foundation, 12S9218N ; European Marie Sklodowska-Curie Individual Fellowship within Horizon2020, 743151 ; |
Approved |
Most recent IF: 9.034 |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:156548 |
Serial |
5165 |
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Permanent link to this record |
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Author |
Snoeckx, R.; Van Wesenbeeck, K.; Lenaerts, S.; Cha, M.S.; Bogaerts, A. |
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Title |
Suppressing the formation of NOxand N2O in CO2/N2dielectric barrier discharge plasma by adding CH4: scavenger chemistry at work |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Sustainable Energy & Fuels |
Abbreviated Journal |
Sustainable Energy Fuels |
|
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Volume |
3 |
Issue |
6 |
Pages |
1388-1395 |
|
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation. |
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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 |
000469258600021 |
Publication Date |
2019-02-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
2398-4902 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, G0F9618N ; Universiteit Antwerpen; King Abdullah University of Science and Technology, BAS/1/1384-01-01 ;The research reported in this publication was supported by funding from the “Excellence of Science Program” (Fund for Scientic Research Flanders (FWO): grant no. G0F9618N; EOS ID: 30505023). The authors R. S. and M. S. C. acknowledge nancial support from King Abdullah University of Science and Technology (KAUST), under award number BAS/1/1384-01-01. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:160268 |
Serial |
5188 |
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Permanent link to this record |
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Author |
Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A. |
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Title |
Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physical Chemistry B |
Abbreviated Journal |
J Phys Chem B |
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Volume |
124 |
Issue |
6 |
Pages |
1082-1089 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments. |
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Wos |
000512222500015 |
Publication Date |
2020-02-13 |
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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 |
1520-6106 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Notes |
We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. |
Approved |
Most recent IF: 3.3; 2020 IF: 3.177 |
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Call Number |
PLASMANT @ plasmant @c:irua:166488 |
Serial |
6340 |
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Permanent link to this record |
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Author |
Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. |
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Title |
Lipid Oxidation: Role of Membrane Phase-Separated Domains |
Type |
A1 Journal Article |
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Year |
2021 |
Publication |
Journal Of Chemical Information And Modeling |
Abbreviated Journal |
J Chem Inf Model |
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Volume |
61 |
Issue |
6 |
Pages |
2857-2868 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy. |
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Place of Publication |
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Wos |
000669541400034 |
Publication Date |
2021-06-28 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1549-9596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.76 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de NÃvel Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 3.76 |
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Call Number |
PLASMANT @ plasmant @c:irua:179766 |
Serial |
6806 |
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Permanent link to this record |
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Author |
Van Alphen, S.; Jardali, F.; Creel, J.; Trenchev, G.; Snyders, R.; Bogaerts, A. |
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Title |
Sustainable gas conversion by gliding arc plasmas: a new modelling approach for reactor design improvement |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Sustainable energy & fuels |
Abbreviated Journal |
Sustainable Energy Fuels |
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Volume |
5 |
Issue |
6 |
Pages |
1786-1800 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Research in plasma reactor designs is developing rapidly as plasma technology is gaining increasing interest for sustainable gas conversion applications, like the conversion of greenhouse gases into value-added chemicals and renewable fuels, and fixation of N<sub>2</sub>from air into precursors of mineral fertilizer. As plasma is generated by electric power and can easily be switched on/off, these applications allows for efficient conversion and energy storage of intermittent renewable electricity. In this paper, we present a new comprehensive modelling approach for the design and development of gliding arc plasma reactors, which reveals the fluid dynamics, the arc behaviour and the plasma chemistry by solving a unique combination of five complementary models. This results in a complete description of the plasma process, which allows one to efficiently evaluate the performance of a reactor and indicate possible design improvements before actually building it. We demonstrate the capabilities of this method for an experimentally validated study of plasma-based NO<sub>x</sub>formation in a rotating gliding arc reactor, which is gaining increasing interest as a flexible, electricity-driven alternative for the Haber–Bosch process. The model demonstrates the importance of the vortex flow and the presence of a recirculation zone in the reactor, as well as the formation of hot spots in the plasma near the cathode pin and the anode wall that are responsible for most of the NO<sub>x</sub>formation. The model also reveals the underlying plasma chemistry and the vibrational non-equilibrium that exists due to the fast cooling during each arc rotation. Good agreement with experimental measurements on the studied reactor design proves the predictive capabilities of our modelling approach. |
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Wos |
000631643300013 |
Publication Date |
2021-02-22 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2398-4902 |
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 |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, GoF9618n ; Vlaamse regering, HBC.2019.0107 ; European Research Council, 810182 ; This research was supported by the Excellence of Science FWOFNRS project (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), the 1798 | Sustainable Energy Fuels, 2021, 5, 1786–1800 |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:177540 |
Serial |
6745 |
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Permanent link to this record |
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Author |
Bahnamiri, O.S.; Verheyen, C.; Snyders, R.; Bogaerts, A.; Britun, N. |
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Title |
Nitrogen fixation in pulsed microwave discharge studied by infrared absorption combined with modelling |
Type |
A1 Journal Article;nitrogen fixation |
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Year |
2021 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
30 |
Issue |
6 |
Pages |
065007 |
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Keywords |
A1 Journal Article;nitrogen fixation; pulsed microwave discharge; FTIR spectroscopy; discharge modelling; vibrational excitation; NO yield; energy cost; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
A pulsed microwave surfaguide discharge operating at 2.45 GHz was used for the conversion of molecular nitrogen into valuable compounds in several gas mixtures: N2 :O2 , N2 :O2 :CO2 and N2 :CO2 . The ro-vibrational absorption bands of the molecular species were monitored by a Fourier transform infrared apparatus in the post-discharge region in order to evaluate the relative number density of species, specifically NO production. The effects of specific energy input, pulse frequency, gas flow fraction, gas admixture and gas flow rate were studied for better understanding and optimization of the NO production yield and the corresponding energy cost (EC). By both the experiment and modelling, a highest NO yield is obtained at N2 :O2 (1:1) gas ratio in N2 :O2 mixture. The NO yield reveals a small growth followed by saturation when pulse repetition frequency increases. The energy efficiency start decreasing after the energy input reaches about 5 eV/molec, whereas the NO yield rises steadily at the same time. The lowest EC of about 8 MJ mol−1 corresponding to the yield and the energy efficiency of about 7% and 1% are found, respectively, in an optimum discharge condition in our case. |
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Wos |
000659671000001 |
Publication Date |
2021-06-01 |
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Series Editor |
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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 |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds De La Recherche Scientifique—FNRS, EOS O005118F ; The research is supported by the FNRS-FWO project ‘NITROPLASM’, EOS O005118F. O Samadi also acknowledges PhD student F Manaigo for cooperation in doing the additional measurements. |
Approved |
Most recent IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:179170 |
Serial |
6798 |
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Permanent link to this record |
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Author |
Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A. |
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Title |
Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Plasma Sources Science and Technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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Volume |
32 |
Issue |
6 |
Pages |
064004 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research. |
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Wos |
001021250100001 |
Publication Date |
2023-06-01 |
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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 |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. |
Approved |
Most recent IF: 3.8; 2023 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:197760 |
Serial |
8811 |
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Permanent link to this record |
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Author |
Bogaerts, A. |
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Title |
Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Plasma Chemistry and Plasma Processing |
Abbreviated Journal |
Plasma Chem Plasma Process |
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Volume |
43 |
Issue |
6 |
Pages |
1281-1285 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
n/a |
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Wos |
001110371000001 |
Publication Date |
2023-11-30 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
n/a |
Approved |
Most recent IF: 3.6; 2023 IF: 2.355 |
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Call Number |
PLASMANT @ plasmant @c:irua:201387 |
Serial |
8969 |
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Permanent link to this record |
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Author |
Lin, A.; Gromov, M.; Nikiforov, A.; Smits, E.; Bogaerts, A. |
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Title |
Characterization of Non-Thermal Dielectric Barrier Discharges for Plasma Medicine: From Plastic Well Plates to Skin Surfaces |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Plasma Chemistry and Plasma Processing |
Abbreviated Journal |
Plasma Chem Plasma Process |
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Volume |
43 |
Issue |
6 |
Pages |
1587-1612 |
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Keywords |
A1 Journal Article; Non-thermal plasma · Plasma medicine · Dielectric barrier discharge · Plasma diagnostics · Plasma surface interaction · In situ plasma monitoring; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
technologies have been expanding, and one of the most exciting and rapidly growing
applications is in biology and medicine. Most biomedical studies with DBD plasma systems are performed in vitro, which include cells grown on the surface of plastic well plates, or in vivo, which include animal research models (e.g. mice, pigs). Since many DBD systems use the biological target as the secondary electrode for direct plasma generation and treatment, they are sensitive to the surface properties of the target, and thus can be altered based on the in vitro or in vivo system used. This could consequently affect biological response from plasma treatment. Therefore, in this study, we investigated the DBD plasma behavior both in vitro (i.e. 96-well flat bottom plates, 96-well U-bottom plates, and 24-well flat bottom plates), and in vivo (i.e. mouse skin). Intensified charge coupled device (ICCD) imaging was performed and the plasma discharges were visually distinguishable between the different systems. The geometry of the wells did not affect DBD plasma generation for low application distances (≤ 2 mm), but differentially affected plasma uniformity on the bottom of the well at greater distances. Since DBD plasma treatment in vitro is rarely performed in dry wells for plasma medicine experiments, the effect of well wetness was also investigated. In all in vitro cases, the uniformity of the DBD plasma was affected when comparing wet versus dry wells, with the plasma in the wide-bottom wells appearing the most similar to plasma generated on mouse skin. Interestingly, based on quantification of ICCD images, the DBD plasma intensity per surface area demonstrated an exponential one-phase decay with increasing application distance, regardless of the in vitro or in vivo system. This trend is similar to that of the energy per pulse of plasma, which is used to determine the total plasma treatment energy for biological systems. Optical emission spectroscopy performed on the plasma revealed similar trends in radical species generation between the plastic well plates and mouse skin. Therefore, taken together, DBD plasma intensity per surface area may be a valuable parameter to be used as a simple method for in situ monitoring during biological treatment and active plasma treatment control, which can be applied for in vitro and in vivo systems. |
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Wos |
001072607700001 |
Publication Date |
2023-09-27 |
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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 |
0272-4324 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (A. L.), G044420N (A. L. and A. B.), and G033020N (A.B.). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER). |
Approved |
Most recent IF: 3.6; 2023 IF: 2.355 |
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Call Number |
PLASMANT @ plasmant @c:irua:200285 |
Serial |
8970 |
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Permanent link to this record |
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Author |
Samani, M.K.; Ding, X.Z.; Khosravian, N.; Amin-Ahmadi, B.; Yi, Y.; Chen, G.; Neyts, E.C.; Bogaerts, A.; Tay, B.K. |
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Title |
Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
578 |
Issue |
578 |
Pages |
133-138 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A seriesof [TiN/TiAlN]nmultilayer coatingswith different bilayer numbers n=5, 10, 25, 50, and 100 were deposited on stainless steel substrate AISI 304 by a lateral rotating cathode arc technique in a flowing nitrogen atmosphere. The composition and microstructure of the coatings have been analyzed by using energy dispersive X-ray spectroscopy, X-ray diffraction (XRD), and conventional and high-resolution transmission electron microscopy (HRTEM). XRD analysis shows that the preferential orientation growth along the (111) direction is reduced in the multilayer coatings. TEM analysis reveals that the grain size of the coatings decreases with increasing bilayer number. HRTEMimaging of the multilayer coatings shows a high density misfit dislocation between the TiN and TiAlN layers. The cross-plane thermal conductivity of the coatings was measured by a pulsed photothermal reflectance technique. With increasing bilayer number, the multilayer coatings' thermal conductivity decreases gradually. This reduction of thermal conductivity can be ascribed to increased phonon scattering due to the disruption of columnar structure, reduced preferential orientation, decreased grain size of the coatings and present misfit dislocations at the interfaces. |
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Place of Publication |
Lausanne |
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Wos |
000351686500019 |
Publication Date |
2015-02-21 |
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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 |
0040-6090; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.879 |
Times cited |
41 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.879; 2015 IF: 1.759 |
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Call Number |
c:irua:125517 |
Serial |
3626 |
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Permanent link to this record |
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Author |
Tinck, S.; Neyts, E.C.; Bogaerts, A. |
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Title |
Fluorinesilicon surface reactions during cryogenic and near room temperature etching |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
118 |
Issue |
51 |
Pages |
30315-30324 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Cyrogenic etching of silicon is envisaged to enable better control over plasma processing in the microelectronics industry, albeit little is known about the fundamental differences compared to the room temperature process. We here present molecular dynamics simulations carried out to obtain sticking probabilities, thermal desorption rates, surface diffusion speeds, and sputter yields of F, F2, Si, SiF, SiF2, SiF3, SiF4, and the corresponding ions on Si(100) and on SiF13 surfaces, both at cryogenic and near room temperature. The different surface behavior during conventional etching and cryoetching is discussed. F2 is found to be relatively reactive compared to other species like SiF03. Thermal desorption occurs at a significantly lower rate under cryogenic conditions, which results in an accumulation of physisorbed species. Moreover, ion incorporation is often observed for ions with energies of 30400 eV, which results in a relatively low net sputter yield. The obtained results suggest that the actual etching of Si, under both cryogenic and near room temperature conditions, is based on the complete conversion of the Si surface to physisorbed SiF4, followed by subsequent sputtering of these molecules, instead of direct sputtering of the SiF03 surface. |
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Place of Publication |
Washington, D.C. |
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Wos |
000347360200101 |
Publication Date |
2014-11-25 |
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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 |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2014 IF: 4.772 |
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Call Number |
UA @ lucian @ c:irua:122957 |
Serial |
1239 |
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Permanent link to this record |
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Author |
Ozkan, A.; Bogaerts, A.; Reniers, F. |
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Title |
Routes to increase the conversion and the energy efficiency in the splitting of CO2by a dielectric barrier discharge |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
50 |
Issue |
50 |
Pages |
084004 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Here, we present routes to increase CO2 conversion into CO using an atmospheric pressure dielectric-barrier discharge. The change in conversion as a function of simple plasma parameters, such as power, flow rate, but also frequency, on-and-off power pulse, thickness and the chemical nature of the dielectric, wall and gas temperature, are described. By means of an in-depth electrical characterization of the discharge (effective plasma voltage, dielectric voltage, plasma current, number and lifetime of the microdischarges), combined with infrared analysis of the walls of the reactor, optical emission spectroscopy for the gas temperature, and mass spectrometry for the CO2 conversion, we propose a global interpretation of the effect of all the experimental parameters on the conversion and efficiency of the reaction. |
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Wos |
000395400700001 |
Publication Date |
2017-01-30 |
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Edition |
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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 |
28 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Interuniversity Attraction Pole) program PSIPhysical Chemistry of Plasma–Surface Interaction financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by the Fonds David et Alice Van Buuren. |
Approved |
Most recent IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @ c:irua:140093 |
Serial |
4415 |
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Permanent link to this record |