|
Records |
Links |
|
Author |
Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Understanding plasma catalysis through modelling and simulation : a review |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
47 |
Issue |
22 |
Pages |
224010 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Plasma catalysis holds great promise for environmental applications, provided that the process viability can be maximized in terms of energy efficiency and product selectivity. This requires a fundamental understanding of the various processes taking place and especially the mutual interactions between plasma and catalyst. In this review, we therefore first examine the various effects of the plasma on the catalyst and of the catalyst on the plasma that have been described in the literature. Most of these studies are purely experimental. The urgently needed fundamental understanding of the mechanisms underpinning plasma catalysis, however, may also be obtained through modelling and simulation. Therefore, we also provide here an overview of the modelling efforts that have been developed already, on both the atomistic and the macroscale, and we identify the data that can be obtained with these models to illustrate how modelling and simulation may contribute to this field. Last but not least, we also identify future modelling opportunities to obtain a more complete understanding of the various underlying plasma catalytic effects, which is needed to provide a comprehensive picture of plasma catalysis. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Iop publishing ltd |
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000336207900011 |
Publication Date |
2014-05-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
130 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
|
Call Number |
UA @ lucian @ c:irua:116920 |
Serial |
3803 |
|
Permanent link to this record |
|
|
|
|
Author |
Dufour, T.; Minnebo, J.; Abou Rich, S.; Neyts, E.C.; Bogaerts, A.; Reniers, F. |
|
|
Title |
Understanding polyethylene surface functionalization by an atmospheric He/O2 plasma through combined experiments and simulations |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
47 |
Issue |
22 |
Pages |
224007 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface hydrophilicity and angle resolved x-ray photoelectron spectroscopy was carried out to identify the functional groups responsible for wettability changes and to study their subsurface depth profiles, up to 9 nm in depth. The reactions leading to the formation of CO, C = O and OC = O groups were simulated by molecular dynamics. These simulations demonstrate that impinging oxygen atoms do not react immediately upon impact but rather remain at or close to the surface before eventually reacting. The simulations also explain the release of gaseous species in the ambient environment as well as the ejection of low molecular weight oxidized materials from the surface. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000336207900008 |
Publication Date |
2014-05-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
|
Call Number |
UA @ lucian @ c:irua:116919 |
Serial |
3804 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Neyts, E.C.; Rousseau, A. |
|
|
Title |
Special issue on fundamentals of plasmasurface interactions |
Type |
Editorial |
|
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
47 |
Issue |
22 |
Pages |
220301 |
|
|
Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Iop publishing ltd |
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000336207900001 |
Publication Date |
2014-05-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
|
Call Number |
UA @ lucian @ c:irua:116917 |
Serial |
3068 |
|
Permanent link to this record |
|
|
|
|
Author |
Tinck, S.; Altamirano-Sánchez, E.; De Schepper, P.; Bogaerts, A. |
|
|
Title |
Formation of a nanoscale SiO2 capping layer on photoresist lines with an Ar/SiCl4/O2 inductively coupled plasma : a modeling investigation |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
11 |
Issue |
1 |
Pages |
52-62 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
PECVD of a nanoscale SiO2 capping layer using low pressure SiCl4/O-2/Ar plasmas is numerically investigated. The purpose of this capping layer is to restore photoresist profiles with improved line edge roughness. A 2D plasma and Monte Carlo feature profile model are applied for this purpose. The deposited films are calculated for various operating conditions to obtain a layer with desired shape. An increase in pressure results in more isotropic deposition with a higher deposition rate, while a higher power creates a more anisotropic process. Dilution of the gas mixture with Ar does not result in an identical capping layer shape with a thickness linearly correlated to the dilution. Finally, a substrate bias seems to allow proper control of the vertical deposition rate versus sidewall deposition as desired. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000330588800006 |
Publication Date |
2013-11-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
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 |
1 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2014 IF: 2.453 |
|
|
Call Number |
UA @ lucian @ c:irua:115735 |
Serial |
1256 |
|
Permanent link to this record |
|
|
|
|
Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
|
|
Volume |
154 |
Issue |
|
Pages |
1-8 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 4001600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the CH bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000335098800001 |
Publication Date |
2014-02-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0926-3373; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
9.446 |
Times cited |
23 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 9.446; 2014 IF: 7.435 |
|
|
Call Number |
UA @ lucian @ c:irua:114607 |
Serial |
1686 |
|
Permanent link to this record |
|
|
|
|
Author |
Borovinskaya, O.; Aghaei, M.; Flamigni, L.; Hattendorf, B.; Tanner, M.; Bogaerts, A.; Günther, D. |
|
|
Title |
Diffusion- and velocity-driven spatial separation of analytes from single droplets entering an ICP off-axis |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
|
|
Volume |
29 |
Issue |
2 |
Pages |
262-271 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The reproducible temporal separation of ion signals generated from a single multi-element droplet, observed in previous studies, was investigated in detail in this work using an ICPTOFMS with high temporal resolution. It was shown that the signal peak intensities of individual elements temporally shift relative to each other only for droplets moving through the plasma off-axis. The magnitude of these shifts correlated with the vaporization temperatures of the analytes and depended on the radial position of the droplets as well as on the thermal properties and velocity profiles of the carrier gases of the ICP. The occurrence of the signal shifting was explained by a spatial separation of analytes already present in the vapor phase in the ICP from a yet unvaporized residue of the droplet. This separation is most likely driven by anisotropic diffusion of vaporized analytes towards the plasma axis and a radial velocity gradient. The proposed explanation is supported by modeling of the gas velocities inside the ICP and imaging of the atomic and ionic emissions produced from single droplets, whose patterns were sloping towards the center of the torch. The effects observed in these studies are important not only for the fundamental understanding of analyteplasma interactions but have also a direct impact on the signal intensities and stability. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000329934000006 |
Publication Date |
2013-11-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.379 |
Times cited |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.379; 2014 IF: 3.466 |
|
|
Call Number |
UA @ lucian @ c:irua:112897 |
Serial |
697 |
|
Permanent link to this record |
|
|
|
|
Author |
Aghaei, M.; Flamigni, L.; Lindner, H.; Günther, D.; Bogaerts, A. |
|
|
Title |
Occurrence of gas flow rotational motion inside the ICP torch : a computational and experimental study |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
|
|
Volume |
29 |
Issue |
2 |
Pages |
249-261 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
An inductively coupled plasma, connected to the sampling cone of a mass spectrometer, is computationally investigated. The occurrence of rotational motion of the auxiliary and carrier gas flows is studied. The effects of operating parameters, i.e., applied power and gas flow rates, as well as geometrical parameters, i.e., sampler orifice diameter and injector inlet diameter, are investigated. Our calculations predict that at higher applied power the auxiliary and carrier gas flows inside the torch move more forward to the sampling cone, which is validated experimentally for the auxiliary gas flow, by means of an Elan 6000 ICP-MS. Furthermore, an increase of the gas flow rates can also modify the occurrence of rotational motion. This is especially true for the carrier gas flow rate, which has a more pronounced effect to reduce the backward motion than the flow rates of the auxiliary and cooling gas. Moreover, a larger sampler orifice (e.g., 2 mm instead of 1 mm) reduces the backward flow of the auxiliary gas path lines. Finally, according to our model, an injector inlet of 2 mm diameter causes more rotations in the carrier gas flow than an injector inlet diameter of 1.5 mm, which can be avoided again by changing the operating parameters. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000329934000005 |
Publication Date |
2013-11-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.379 |
Times cited |
21 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.379; 2014 IF: 3.466 |
|
|
Call Number |
UA @ lucian @ c:irua:112896 |
Serial |
2427 |
|
Permanent link to this record |
|
|
|
|
Author |
Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. |
|
|
Title |
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
47 |
Issue |
2 |
Pages |
025205-25209 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000329108000013 |
Publication Date |
2013-12-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
51 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
|
Call Number |
UA @ lucian @ c:irua:112286 |
Serial |
2823 |
|
Permanent link to this record |
|
|
|
|
Author |
Wendelen, W.; Mueller, B.Y.; Autrique, D.; Bogaerts, A.; Rethfeld, B. |
|
|
Title |
Modeling ultrashort laser-induced emission from a negatively biased metal |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
103 |
Issue |
22 |
Pages |
221603-221604 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
A theoretical study of ultrashort laser-induced electron emission from a negatively biased metallic cathode has been performed. Classical as well as tunneling electron emission mechanisms are considered. It was found that electron emission is governed by an interplay of processes inside as well as above the cathode. A hybrid model is proposed, where the electron distribution within the target is retrieved from Boltzmann scattering integrals, while the charge distribution above it is studied by a Particle-In-Cell simulation. The results indicate that non-equilibrium effects determine the initial emission process, whereas the space charge above the target suppresses the effectively emitted charge. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000327696300020 |
Publication Date |
2013-11-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2013 IF: 3.515 |
|
|
Call Number |
UA @ lucian @ c:irua:111815 |
Serial |
2147 |
|
Permanent link to this record |
|
|
|
|
Author |
Snoeckx, R.; Setareh, M.; Aerts, R.; Simon, P.; Maghari, A.; Bogaerts, A. |
|
|
Title |
Influence of N2 concentration in a CH4/N2 dielectric barrier discharge used for CH4 conversion into H2 |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
International journal of hydrogen energy |
Abbreviated Journal |
Int J Hydrogen Energ |
|
|
Volume |
38 |
Issue |
36 |
Pages |
16098-16120 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
000327904500027 |
Publication Date |
2013-10-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0360-3199; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.582 |
Times cited |
40 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.582; 2013 IF: 2.930 |
|
|
Call Number |
UA @ lucian @ c:irua:111372 |
Serial |
1642 |
|
Permanent link to this record |
|
|
|
|
Author |
Autrique, D.; Gornushkin, I.; Alexiades, V.; Chen, Z.; Bogaerts, A.; Rethfeld, B. |
|
|
Title |
Revisiting the interplay between ablation, collisional, and radiative processes during ns-laser ablation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
103 |
Issue |
17 |
Pages |
174102-174105 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
A study of ns-laser ablation is presented, which focuses on the transient behavior of the physical processes that act in and above a copper sample. A dimensionless multiphase collisional radiative model describes the interplay between the ablation, collisional, and radiative mechanisms. Calculations are done for a 6 ns-Nd:YAG laser pulse operating at 532 nm and fluences up to 15 J/cm2. Temporal intensity profiles as well as transmissivities are in good agreement with experimental results. It is found that volumetric ablation mechanisms and photo-processes both play an essential role in the onset of ns-laser induced breakdown. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000326455100107 |
Publication Date |
2013-10-21 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2013 IF: 3.515 |
|
|
Call Number |
UA @ lucian @ c:irua:110944 |
Serial |
2906 |
|
Permanent link to this record |
|
|
|
|
Author |
Van der Paal, J.; Aernouts, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Interaction of O and OH radicals with a simple model system for lipids in the skin barrier : a reactive molecular dynamics investigation for plasma medicine |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
46 |
Issue |
39 |
Pages |
395201 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Plasma medicine has been claimed to provide a novel route to heal wounds and regenerate skin, although very little is currently known about the elementary processes taking place. We carried out a series of ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of O and OH radicals with lipids, more specifically with α-linolenic acid as a model for the free fatty acids present in the upper skin layer. Our calculations predict that the O and OH radicals most typically abstract a H atom from the fatty acids, which can lead to the formation of a conjugated double bond, but also to the incorporation of alcohol or aldehyde groups, thereby increasing the hydrophilic character of the fatty acids and changing the general lipid composition of the skin. Within the limitations of the investigated model, no formation of possibly toxic products was observed. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000324810400007 |
Publication Date |
2013-09-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
36 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2013 IF: 2.521 |
|
|
Call Number |
UA @ lucian @ c:irua:109904 |
Serial |
1684 |
|
Permanent link to this record |
|
|
|
|
Author |
Tinck, S.; De Schepper, P.; Bogaerts, A. |
|
|
Title |
Numerical investigation of SiO2 coating deposition in wafer processing reactors with SiCl4/O2/Ar inductively coupled plasmas |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
10 |
Issue |
8 |
Pages |
714-730 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Simulations and experiments are performed to obtain a better insight in the plasma enhanced chemical vapor deposition process of SiO2 by SiCl4/O2/Ar plasmas for introducing a SiO2-like coating in wafer processing reactors. Reaction sets describing the plasma and surface chemistry of the SiCl4/O2/Ar mixture are presented. Typical calculation results include the bulk plasma characteristics, i.e., electrical properties, species densities, and information on important production and loss processes, as well as the chemical composition of the deposited coating, and the thickness uniformity of the film on all reactor surfaces. The film deposition characteristics, and the trends for varying discharge conditions, are explained based on the plasma behavior, as calculated by the model. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
|
Language |
|
Wos |
000327790000006 |
Publication Date |
2013-05-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
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 |
3 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2013 IF: 2.964 |
|
|
Call Number |
UA @ lucian @ c:irua:109900 |
Serial |
2397 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
|
|
Title |
Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
|
Volume |
5 |
Issue |
16 |
Pages |
7250-7255 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000322315600019 |
Publication Date |
2013-04-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.367 |
Times cited |
25 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
|
|
Call Number |
UA @ lucian @ c:irua:109249 |
Serial |
1264 |
|
Permanent link to this record |
|
|
|
|
Author |
Autrique, D.; Clair, G.; L'Hermite, D.; Alexiades, V.; Bogaerts, A.; Rethfeld, B. |
|
|
Title |
The role of mass removal mechanisms in the onset of ns-laser induced plasma formation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
114 |
Issue |
2 |
Pages |
023301-23310 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The present study focuses on the role of mass removal mechanisms in ns-laser ablation. A copper sample is placed in argon, initially set at standard pressure and temperature. Calculations are performed for a 6 ns laser pulse with a wavelength of 532 nm and laser fluences up to 10 J/cm2. The transient behavior in and above the copper target is described by a hydrodynamic model. Transmission profiles and ablation depths are compared with experimental results and similar trends are found. Our calculations reveal an interesting self-inhibiting mechanism: volumetric mass removal in the supercritical region triggers plasma shielding and therefore stops proceeding. This self-limiting process indicates that volumetric mass removal does not necessarily result in large ablation depths. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000321761600006 |
Publication Date |
2013-07-08 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-8979; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.068 |
Times cited |
31 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.068; 2013 IF: 2.185 |
|
|
Call Number |
UA @ lucian @ c:irua:109237 |
Serial |
2915 |
|
Permanent link to this record |
|
|
|
|
Author |
Aghaei, M.; Lindner, H.; Bogaerts, A. |
|
|
Title |
The effect of the sampling cone position and diameter on the gas flow dynamics in an ICP |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of analytical atomic spectrometry |
Abbreviated Journal |
J Anal Atom Spectrom |
|
|
Volume |
28 |
Issue |
9 |
Pages |
1485-1492 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
An inductively coupled plasma, connected to a sampling cone of a mass spectrometer, is computationally investigated. The effects of the sampler orifice diameter (ranging from 1 to 2 mm) and distance of the sampler cone from the load coil (ranging from 7 to 17 mm) are studied. An increase in sampler orifice diameter leads to a higher central plasma temperature at the place of the sampler, as well as more efficient gas transfer through the sampler, by reducing the interaction of the plasma gas with the sampling cone. However, the flow velocity at the sampler position is found to be independent of the sampler orifice diameter. Moreover, by changing the sampler orifice diameter, we can control whether only the central gas or also the auxiliary gas can exit through the sampler. Finally, with the increasing distance of the sampler from the load coil, the plasma temperature at the place of the sampler decreases slightly, which might also have consequences for the ion generation and transport through the sampling cone. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000322922300016 |
Publication Date |
2013-06-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0267-9477;1364-5544; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.379 |
Times cited |
14 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.379; 2013 IF: 3.396 |
|
|
Call Number |
UA @ lucian @ c:irua:109204 |
Serial |
848 |
|
Permanent link to this record |
|
|
|
|
Author |
Aerts, R.; Tu, X.; Van Gaens, W.; Whitehead, J.C.; Bogaerts, A. |
|
|
Title |
Gas purification by nonthermal plasma : a case study of ethylene |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Environmental science and technology |
Abbreviated Journal |
Environ Sci Technol |
|
|
Volume |
47 |
Issue |
12 |
Pages |
6478-6485 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The destruction of ethylene in a dielectric barrier discharge plasma is investigated by the combination of kinetic modeling and experiments, as a case study for plasma-based gas purification. The influence of the specific energy deposition on the removal efficiency and the selectivity toward CO and CO2 is studied for different concentrations of ethylene. The model allows the identication of the destruction pathway in dry and humid air. The latter is found to be mainly initiated by metastable N2 molecules, but the further destruction steps are dominated by O atoms and OH radicals. Upon increasing air humidity, the removal efficiency drops by ±15% (from 85% to 70%), but the selectivity toward CO and CO2 stays more or less constant at 60% and 22%, respectively. Beside CO and CO2, we also identified acetylene, formaldehyde, and water as byproducts of the destruction process, with concentrations of 1606 ppm, 15033 ppm, and 185 ppm in humid air (with 20% RH), respectively. Finally, we investigated the byproducts generated by the humid air discharge itself, which are the greenhouse gases O3, N2O, and the toxic gas NO2. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Easton, Pa |
Editor |
|
|
|
Language |
|
Wos |
000320749000051 |
Publication Date |
2013-05-15 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0013-936X;1520-5851; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.198 |
Times cited |
56 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 6.198; 2013 IF: 5.481 |
|
|
Call Number |
UA @ lucian @ c:irua:108743 |
Serial |
1319 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Gaens, W.; Bogaerts, A. |
|
|
Title |
Kinetic modelling for an atmospheric pressure argon plasma jet in humid air |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
46 |
Issue |
27 |
Pages |
275201-275253 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
A zero-dimensional, semi-empirical model is used to describe the plasma chemistry in an argon plasma jet flowing into humid air, mimicking the experimental conditions of a setup from the Eindhoven University of Technology. The model provides species density profiles as a function of the position in the plasma jet device and effluent. A reaction chemistry set for an argon/humid air mixture is developed, which considers 84 different species and 1880 reactions. Additionally, we present a reduced chemistry set, useful for higher level computational models. Calculated species density profiles along the plasma jet are shown and the chemical pathways are explained in detail. It is demonstrated that chemically reactive H, N, O and OH radicals are formed in large quantities after the nozzle exit and H2, O2(1Δg), O3, H2O2, NO2, N2O, HNO2 and HNO3 are predominantly formed as 'long living' species. The simulations show that water clustering of positive ions is very important under these conditions. The influence of vibrational excitation on the calculated electron temperature is studied. Finally, the effect of varying gas temperature, flow speed, power density and air humidity on the chemistry is investigated. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000320854700009 |
Publication Date |
2013-06-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
115 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2013 IF: 2.521 |
|
|
Call Number |
UA @ lucian @ c:irua:108725 |
Serial |
1758 |
|
Permanent link to this record |
|
|
|
|
Author |
Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C. |
|
|
Title |
Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
|
|
Volume |
211 |
Issue |
|
Pages |
131-136 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
|
Language |
|
Wos |
000320697800020 |
Publication Date |
2013-03-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0920-5861; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.636 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.636; 2013 IF: 3.309 |
|
|
Call Number |
UA @ lucian @ c:irua:108675 |
Serial |
3500 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Modeling the growth of SWNTs and graphene on the atomic scale |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
ECS transactions |
Abbreviated Journal |
|
|
|
Volume |
45 |
Issue |
4 |
Pages |
73-78 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The possibility of application of nanomaterials is determined by our ability to control the properties of the materials, which are ultimately determined by their structure and hence their growth processes. We employ hybrid molecular dynamics / Monte Carlo (MD/MC) simulations to explore the growth of SWNTs and graphene on nickel as a catalyst, with the specific goal of unraveling the growth mechanisms. While the general observations are in agreement with the literature, we find a number of interesting phenomena to be operative which are crucial for the growth, and which are not accessible by MD simulations alone due to the associated time scale. Specifically, we observe metal mediated healing and restructuring processes to take place, reorganizing the carbon network during the initial nucleation step. In the case of carbon nanotube growth, this leads to the growth of tubes with a determinable chirality. In the case of graphene formation, we find that graphene is only formed at temperatures above 700 K. These results are of importance for understanding the growth mechanisms of these carbon nanomaterials on the fundamental level. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Electrochemical Society |
Place of Publication |
Pennington |
Editor |
|
|
|
Language |
|
Wos |
000316890000008 |
Publication Date |
2012-04-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1938-6737;1938-5862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
2 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:108535 |
Serial |
2144 |
|
Permanent link to this record |
|
|
|
|
Author |
Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. |
|
|
Title |
New mechanism for oxidation of native silicon oxide |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
117 |
Issue |
19 |
Pages |
9819-9825 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000319649100032 |
Publication Date |
2013-04-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
24 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
|
Call Number |
UA @ lucian @ c:irua:107989 |
Serial |
2321 |
|
Permanent link to this record |
|
|
|
|
Author |
Zhang, S.; Van Gaens, W.; van Gessel, B.; Hofmann, S.; van Veldhuizen, E.; Bogaerts, A.; Bruggeman, P. |
|
|
Title |
Spatially resolved ozone densities and gas temperatures in a time modulated RF driven atmospheric pressure plasma jet : an analysis of the production and destruction mechanisms |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
46 |
Issue |
20 |
Pages |
205202-205212 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this work, a time modulated RF driven DBD-like atmospheric pressure plasma jet in Ar + 2%O2, operating at a time averaged power of 6.5 W is investigated. Spatially resolved ozone densities and gas temperatures are obtained by UV absorption and Rayleigh scattering, respectively. Significant gas heating in the core of the plasma up to 700 K is found and at the position of this increased gas temperature a depletion of the ozone density is found. The production and destruction reactions of O3 in the jet effluent as a function of the distance from the nozzle are obtained from a zero-dimensional chemical kinetics model in plug flow mode which considers relevant air chemistry due to air entrainment in the jet fluent. A comparison of the measurements and the models show that the depletion of O3 in the core of the plasma is mainly caused by an enhanced destruction of O3 due to a large atomic oxygen density. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000318546100008 |
Publication Date |
2013-05-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
74 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2013 IF: 2.521 |
|
|
Call Number |
UA @ lucian @ c:irua:107840 |
Serial |
3067 |
|
Permanent link to this record |
|
|
|
|
Author |
Yusupov, M.; Bogaerts, A.; Huygh, S.; Snoeckx, R.; van Duin, A.C.T.; Neyts, E.C. |
|
|
Title |
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
117 |
Issue |
11 |
Pages |
5993-5998 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Nonthermal atmospheric pressure plasmas are gaining increasing attention for biomedical applications. However, very little fundamental information on the interaction mechanisms between the plasma species and biological cells is currently available. We investigate the interaction of important plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, with bacterial peptidoglycan by means of reactive molecular dynamics simulations, aiming for a better understanding of plasma disinfection. Our results show that OH, O, O3, and H2O2 can break structurally important bonds of peptidoglycan (i.e., CO, CN, or CC bonds), which consequently leads to the destruction of the bacterial cell wall. The mechanisms behind these breakups are, however, dependent on the impinging plasma species, and this also determines the effectiveness of the cell wall destruction. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000316773000056 |
Publication Date |
2013-02-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
59 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
|
Call Number |
UA @ lucian @ c:irua:107154 |
Serial |
2636 |
|
Permanent link to this record |
|
|
|
|
Author |
Zhang, Q.-Z.; Liu, Y.-X.; Jiang, W.; Bogaerts, A.; Wang, Y.-N. |
|
|
Title |
Heating mechanism in direct current superposed single-frequency and dual-frequency capacitively coupled plasmas |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
|
Volume |
22 |
Issue |
2 |
Pages |
025014-25018 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this work particle-in-cell/Monte Carlo collision simulations are performed to study the heating mechanism and plasma characteristics in direct current (dc) superposed radio-frequency (RF) capacitively coupled plasmas, operated both in single-frequency (SF) and dual-frequency (DF) regimes. An RF (60/2 MHz) source is applied on the bottom electrode to sustain the discharge, and a dc source is fixed on the top electrode. The heating mechanism appears to be very different in dc superposed SF and DF discharges. When only a single source of 60 MHz is applied, the plasma bulk region is reduced by the dc source, thus the ionization rate and hence the electron density decrease with rising dc voltage. However, when a DF source of 60 and 2 MHz is applied, the electron density can increase upon addition of a dc voltage, depending on the gap length and applied dc voltage. This is explained from the spatiotemporal ionization rates in the DF discharge. In fact, a completely different behavior is observed for the ionization rate in the two half-periods of the LF source. In the first LF half-period, the situation resembles the dc superposed SF discharge, and the reduced plasma bulk region due to the negative dc bias results in a very small effective discharge area and a low ionization rate. On the other hand, in the second half-period, the negative dc bias is to some extent counteracted by the LF voltage, and the sheath close to the dc electrode becomes particularly thin. Consequently, the amplitude of the high-frequency sheath oscillations at the top electrode is largely enhanced, while the LF sheath at the bottom electrode is in its expanding phase and can thus well confine the high-energy electrons. Therefore, the ionization rate increases considerably in this second LF half-period. Furthermore, in addition to the comparison between SF and DF discharges and the effect of gap length and dc voltage, the effect of secondary electrons is examined. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000317275400016 |
Publication Date |
2013-03-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
9 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.302; 2013 IF: 3.056 |
|
|
Call Number |
UA @ lucian @ c:irua:106877 |
Serial |
1413 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Laer, K.; Tinck, S.; Samara, V.; de Marneffe, J.F.; Bogaerts, A. |
|
|
Title |
Etching of low-k materials for microelectronics applications by means of a N2/H2 plasma : modeling and experimental investigation |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
|
Volume |
22 |
Issue |
2 |
Pages |
025011-25019 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this paper, we investigate the etch process of so-called low-k organic material by means of a N2/H2 capacitively coupled plasma, as applied in the micro-electronics industry for the manufacturing of computer chips. In recent years, such an organic material has emerged as a possible alternative for replacing bulk SiO2 as a dielectric material in the back-end-of-line, because of the smaller parasitic capacity between adjacent conducting lines, and thus a faster propagation of the electrical signals throughout the chip. Numerical simulations with a hybrid plasma model, using an extensive plasma and surface chemistry set, as well as experiments are performed, focusing on the plasma properties as well as the actual etching process, to obtain a better insight into the underlying mechanisms. Furthermore, the effects of gas pressure, applied power and gas composition are investigated to try to optimize the etch process. In general, the plasma density reaches a maximum near the wafer edge due to the so-called 'edge effect'. As a result, the etch rate is not uniform but will also reach its maximum near the wafer edge. The pressure seems not to have a big effect. A higher power increases the etch rate, but the uniformity becomes (slightly) worse. The gas mixing ratio has no significant effect on the etch process, except when a pure H2 or N2 plasma is used, illustrating the synergistic effects of a N2/H2 plasma. In fact, our calculations reveal that the N2/H2 plasma entails an ion-enhanced etch process. The simulation results are in reasonable agreement with the experimental values. The microscopic etch profile shows the desired anisotropic shape under all conditions under study. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000317275400013 |
Publication Date |
2013-03-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
13 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.302; 2013 IF: 3.056 |
|
|
Call Number |
UA @ lucian @ c:irua:106654 |
Serial |
1084 |
|
Permanent link to this record |
|
|
|
|
Author |
Liu, Y.-X.; Zhang, Q.-Z.; Liu, L.; Song, Y.-H.; Bogaerts, A.; Wang, Y.-N. |
|
|
Title |
Electron bounce resonance heating in dual-frequency capacitively coupled oxygen discharges |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
|
Volume |
22 |
Issue |
2 |
Pages |
025012-11 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The electron bounce resonance heating (BRH) in dual-frequency capacitively coupled plasmas operated in oxygen is studied by different experimental methods and a particle-in-cell/Monte Carlo collision (PIC/MCC) simulation, and compared with the electropositive argon discharge. In comparison with argon, the experimental results show that in an oxygen discharge the resonance peaks in positive-ion density and light intensity tend to occur at larger electrode gaps. Moreover, at electrode gaps L > 2.5 cm, the positive-ion (and electron) density and the light emission drop monotonically in the oxygen discharge upon increasing L, whereas they rise (after an initial drop) in the argon case. At resonance gap the electronegativity reaches its maximum due to the BRH. All these experimental observations are explained by PIC/MCC simulations, which show that in the oxygen discharge the bulk electric field becomes quite strong and is out of phase with the sheath field. Therefore, it retards the resonance electrons when traversing the bulk, resulting in a suppressed BRH. Both experiment and simulation results show that this effect becomes more pronounced at lower high-frequency power, when the discharge mode changes from electropositive to electronegative. In a pure oxygen discharge, the BRH is suppressed with increasing pressure and almost diminishes at 12 Pa. Finally, the driving frequency significantly affects the BRH, because it determines the phase relation between bulk electric field and sheath electric field. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000317275400014 |
Publication Date |
2013-03-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.302; 2013 IF: 3.056 |
|
|
Call Number |
UA @ lucian @ c:irua:106534 |
Serial |
911 |
|
Permanent link to this record |
|
|
|
|
Author |
Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A. |
|
|
Title |
Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
117 |
Issue |
10 |
Pages |
4957-4970 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
|
|
Language |
|
Wos |
000316308400010 |
Publication Date |
2013-02-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.536 |
Times cited |
118 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
|
|
Call Number |
UA @ lucian @ c:irua:106516 |
Serial |
2628 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A. |
|
|
Title |
Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
|
|
Volume |
110 |
Issue |
6 |
Pages |
065501-65505 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000314687300022 |
Publication Date |
2013-02-07 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
8.462 |
Times cited |
50 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 8.462; 2013 IF: 7.728 |
|
|
Call Number |
UA @ lucian @ c:irua:105306 |
Serial |
616 |
|
Permanent link to this record |
|
|
|
|
Author |
Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E. |
|
|
Title |
Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
|
Volume |
399 |
Issue |
|
Pages |
012011 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
|
Language |
|
Wos |
000312261700011 |
Publication Date |
2012-11-26 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
7 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:104727 |
Serial |
2130 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
|
|
Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
|
|
Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
|
Permanent link to this record |