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| Author | Zhang, Y.; Jiang, W.; Bogaerts, A. | ||||
| Title | Kinetic simulation of direct-current driven microdischarges in argon at atmospheric pressure | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
Volume  |
47 | Issue | 43 | Pages | 435201 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A one-dimensional, implicit particle-in-cell Monte Carlo collision model is used to simulate the plasma kinetic properties at a steady state in a parallel-plate direct current argon glow microdischarge under various operating conditions, such as driving voltage (301000 V) and gap size (101000 µm) at atmospheric pressure. First, a comparison between rf and dc modes is shown for the same pressure, driving voltage and gap spacing. Furthermore, the effect of gap size scaling (in the range of 101000 µm) on the breakdown voltage, peak electron density and peak electron current density at the breakdown voltage is examined. The breakdown voltage is lower than 150 V in all gaps considered. The microdischarge is found to have a neutral bulk plasma region and a cathode sheath region with size varying with the applied voltage and the discharge gap. In our calculations, the electron and ion densities are of the order of 10181023 m−3, which is in the glow discharge limit, as the ionization degree is lower than 1% . The electron energy distribution function shows a two-energy group distribution at a gap of 10 µm and a three-energy group distribution at larger gaps such as 200 µm and 1000 µm, emphasizing the importance of the gap spacing in dc microdischarges. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000343150500011 | Publication Date | 2014-10-03 | |
| 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 | 10 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:119152 | Serial | 1759 | ||
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| Author | Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. | ||||
| Title | Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
47 | Issue | 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. | ||||
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| 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 | ||
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| 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) | ||||
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| 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 | ||
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| Author | Setareh, M.; Farnia, M.; Maghari, A.; Bogaerts, A. | ||||
| Title | CF4 decomposition in a low-pressure ICP : influence of applied power and O2 content | Type | A1 Journal article | ||
| Year | 2014 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
47 | Issue | 35 | Pages | 355205 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This paper focuses on the investigation of CF4 decomposition in a low-pressure inductively coupled plasma by means of a global model. The influence of O2 on the CF4 decomposition process is studied for conditions used in semiconductor manufacturing processes. The model is applied for different powers and O2 contents ranging between 2% and 98% in the CF4/O2 gas mixture. The model includes the reaction mechanisms in the gas phase coupled with the surface reactions and sticking probabilities of the species at the walls. The calculation results are first compared with experimental results from the literature (for the electron density, temperature and F atom density) at a specific power, in the entire range of CF4/O2 gas mixture ratios, and the obtained agreements indicate the validity of the model. The main products of the gas mixture, obtained from this model, include CO, CO2 and COF2 together with a low fraction of F2. The most effective reactions for the formation and loss of the various species in this process are also determined in detail. Decomposition of CF4 produces mostly CF3 and F radicals. These radicals also contribute to the backward reactions, forming again CF4. This study reveals that the maximum decomposition efficiency of CF4 is achieved at a CF4/O2 ratio equal to 1, at the applied power of 300 W. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000341353800017 | Publication Date | 2014-08-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727;1361-6463; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 8 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2014 IF: 2.721 | |||
| Call Number | UA @ lucian @ c:irua:118327 | Serial | 3521 | ||
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| 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. | ||||
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| 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. | ||||
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| 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 | ||
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| Author | Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. | ||||
| Title | Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins | Type | A1 Journal article | ||
| Year | 2019 | Publication | Nucleic acids research | Abbreviated Journal | Nucleic Acids Res |
| Volume |
47 | Issue | 13 | Pages | 7130-7142 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000490556600047 | Publication Date | 2019-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0305-1048 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.162 | Times cited | 1 | Open Access | |
| Notes | European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. | Approved | Most recent IF: 10.162 | ||
| Call Number | PLASMANT @ plasmant @c:irua:162105 | Serial | 5359 | ||
| Permanent link to this record | |||||
| Author | Andersen, J.A.; Christensen, J.M.; Østberg, M.; Bogaerts, A.; Jensen, A.D. | ||||
| Title | Plasma-catalytic ammonia decomposition using a packed-bed dielectric barrier discharge reactor | Type | A1 Journal article | ||
| Year | 2022 | Publication | International Journal Of Hydrogen Energy | Abbreviated Journal | Int J Hydrogen Energ |
| Volume |
47 | Issue | 75 | Pages | 32081-32091 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-catalytic ammonia decomposition as a method for producing hydrogen was studied in a packed-bed dielectric barrier discharge (DBD) reactor at ambient pressure and a fixed plasma power. The influence of packing the plasma zone with various dielectric materials, typically used as catalyst supports, was examined. At conditions (21 W, 75 Nml/min NH3) where an NH3 conversion of 5% was achieved with plasma alone, an improved decomposition was found when introducing dielectric materials with dielectric constants between 4 and 30. Of the tested materials, MgAl2O4 yielded the highest conversion (15.1%). The particle size (0.3-1.4 mm) of the MgAl2O4 packing was found to have a modest influence on the conversion, which dropped from 15.1% to 12.6% with increasing particle size. Impregnation of MgAl2O4 with different metals was found to decrease the NH3 conversion, with the Ni impregnation still showing an improved conversion (7%) compared to plasma-only. The plasma-assisted ammonia decomposition occurs in the gas phase due to micro-discharges, as evident from a linear correlation between the conversion and the frequency of micro-discharges for both plasma alone and with the various solid packing materials. The primary function of the solid is thus to facilitate the gas phase reaction by assisting the creation of micro-discharges. Lastly, insulation of the reactor to raise the temperature to 230 degrees C in the plasma zone was found to have a negative effect on the conversion, as a change from volume discharges to surface discharges occurred. The study shows that NH3 can be decomposed to provide hydrogen by exposure to a non-thermal plasma, but further developments are needed for it to become an energy efficient technology. (C)2022 The Author(s). Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000865421200012 | Publication Date | 2022-08-17 | |
| 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 | 7.2 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 7.2 | |||
| Call Number | UA @ admin @ c:irua:191512 | Serial | 7191 | ||
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| Author | Gorbanev, Y.; Fedirchyk, I.; Bogaerts, A. | ||||
| Title | Plasma catalysis in ammonia production and decomposition: Use it, or lose it? | Type | A1 Journal Article | ||
| Year | 2024 | Publication | Current Opinion in Green and Sustainable Chemistry | Abbreviated Journal | Current Opinion in Green and Sustainable Chemistry |
| Volume |
47 | Issue | Pages | 100916 | |
| Keywords | A1 Journal Article; Plasma Nitrogen fixation Ammonia Plasma catalysis Production and decomposition; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The combination of plasma with catalysis for the synthesis and decomposition of NH3 is an attractive route to the production of carbon-neutral fertiliser and energy carriers and its conversion into H2. Recent years have seen fast developments in the field of plasma-catalytic NH3 life cycle. This work summarises the most recent advances in plasma-catalytic and related NH3-focussed processes, identifies some of the most important discoveries, and addresses plausible strategies for future developments in plasma-based NH3 technology. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-03-29 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2452-2236 | ISBN | Additional Links | ||
| Impact Factor | 9.3 | Times cited | Open Access | ||
| Notes | The work was supported by the Fund for Scientific Research (FWO) Flanders Bioeconomy project (grant G0G2322N) funded by the European Union-NextGe- nerationEU, the HyPACT project funded by the Belgian Energy Transition Fund, and the MSCA4Ukraine project 1233629 funded by the European Union. | Approved | Most recent IF: 9.3; 2024 IF: NA | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9117 | ||
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| Author | Tinck, S.; Tillocher, T.; Dussart, R.; Bogaerts, A. | ||||
| Title | Cryogenic etching of silicon with SF6 inductively coupled plasmas: a combined modelling and experimental study | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
48 | Issue | 48 | Pages | 155204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A hybrid Monte Carlofluid model is applied to simulate the wafer-temperature-dependent etching of silicon with SF6 inductively coupled plasmas (ICP). The bulk plasma within the ICP reactor volume as well as the surface reactions occurring at the wafer are self-consistently described. The calculated etch rates are validated by experiments. The calculations and experiments are performed at two different wafer temperatures, i.e. 300 and 173 K, resembling conventional etching and cryoetching, respectively. In the case of cryoetching, a physisorbed SFx layer (x = 06) is formed on the wafer, which is negligible at room temperature, because of fast thermal desorption, However, even in the case of cryoetching, this layer can easily be disintegrated by low-energy ions, so it does not affect the etch rates. In the investigated pressure range of 19 Pa, the etch rate is always slightly higher at cryogenic conditions, both in the experiments and in the model, and this could be explained in the model due to a local cooling of the gas above the wafer, making the gas denser and increasing the flux of reactive neutrals, like F and F2, towards the wafer. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000351856600009 | Publication Date | 2015-03-25 | |
| 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 | 9 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:124209 | Serial | 551 | ||
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| Author | Gul, B.; Tinck, S.; De Schepper, P.; Aman-ur-Rehman; Bogaerts, A. | ||||
| Title | Numerical investigation of HBr/He transformer coupled plasmas used for silicon etching | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
48 | Issue | 48 | Pages | 025202 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A two-dimensional hybrid Monte Carlofluid model is applied to study HBr/He inductively coupled plasmas used for etching of Si. Complete sets of gas-phase and surface reactions are presented and the effects of the gas mixing ratio on the plasma characteristics and on the etch rates are discussed. A comparison with experimentally measured etch rates is made to validate the modelling results. The etch rate in the HBr plasma is found to be quite low under the investigated conditions compared to typical etch rates of Si with F- or Cl-containing gases. This allows for a higher control and fine-tuning of the etch rate when creating ultra-small features. Our calculations predict a higher electron temperature at higher He fraction, because the electrons do not lose their energy so efficiently in vibrational and rotational excitations. As a consequence, electron impact ionization and dissociation become more important, yielding higher densities of ions, electrons and H atoms. This results in more pronounced sputtering of the surface. Nevertheless, the overall etch rate decreases upon increasing He fraction, suggesting that chemical etching is still the determining factor for the overall etch rate. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000347980100011 | Publication Date | 2014-12-10 | |
| 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 | 7 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:121335 | Serial | 2394 | ||
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| Author | Van der Paal, J.; Verlackt, C.C.; Yusupov, M.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
48 | Issue | 48 | Pages | 155202 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function. | ||||
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| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | 000351856600007 | Publication Date | 2015-03-25 | |
| 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 | 20 | Open Access | |
| Notes | Approved | Most recent IF: 2.588; 2015 IF: 2.721 | |||
| Call Number | c:irua:124230 | Serial | 3242 | ||
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| Author | Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A. | ||||
| Title | A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation | Type | A1 Journal article | ||
| Year | 2011 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume |
49 | Issue | 3 | Pages | 1013-1017 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes. | ||||
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| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000286683500032 | Publication Date | 2010-11-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 13 | Open Access | |
| Notes | Approved | Most recent IF: 6.337; 2011 IF: 5.378 | |||
| Call Number | UA @ lucian @ c:irua:85139 | Serial | 639 | ||
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| Author | Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. | ||||
| Title | Multi-level molecular modelling for plasma medicine | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
49 | Issue | 49 | Pages | 054002 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. | ||||
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| Language | Wos | 000368944100003 | Publication Date | 2015-12-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 11 | Open Access | |
| Notes | This work is financially supported by the Fund for Scientific Research Flanders (FWO) and the Francqui Foundation. The calculations were carried out 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: 2.588 | ||
| Call Number | c:irua:131571 | Serial | 3985 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Bogaerts, A. | ||||
| Title | Computational study of the CF4 /CHF3 / H2 /Cl2 /O2 /HBr gas phase plasma chemistry | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
49 | Issue | 49 | Pages | 195203 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | A modelling study is performed of high-density low-pressure inductively coupled CF4/CHF3/H2/Cl2/O2/HBr plasmas under different gas mixing ratios. A reaction set describing the complete plasma chemistry is presented and discussed. The gas fraction of each component in this mixture is varied to investigate the sensitivity of the plasma properties, like electron density, plasma potential and species densities, towards the gas mixing ratios. This research is of great interest for microelectronics applications because these gases are often combined in two (or more)-component mixtures, and mixing gases or changing the fraction of a gas can sometimes yield unwanted reaction products or unexpected changes in the overall plasma properties due to the increased chemical complexity of the system. Increasing the CF4 fraction produces more F atoms for chemical etching as expected, but also more prominently lowers the density of Cl atoms, resulting in an actual drop in the etch rate under certain conditions. Furthermore, CF4 decreases the free electron density when mixed with Cl2. However, depending on the other gas components, CF4 gas can also sometimes enhance free electron density. This is the case when HBr is added to the mixture. The addition of H2 to the gas mixture will lower the sputtering process, not only due to the lower overall positive ion density at higher H2 fractions, but also because more H+, H2 + and H3 + are present and they have very low sputter yields. In contrast, a larger Cl2 fraction results in more chemical etching but also in less physical sputtering due to a smaller abundance of positive ions. Increasing the O2 fraction in the plasma will always lower the etch rate due to more oxidation of the wafer surface and due to a lower plasma density. However, it is also observed that the density of F atoms can actually increase with rising O2 gas fraction. This is relevant to note because the exact balance between fluorination and oxidation is important for fine-tuning the overall etch rate and for control of the sidewall profile. Finally, HBr is often used as a chemical etcher, but when mixed with F- or Cl-containing gases, HBr creates the same diluting effects as Ar or He, because a higher fraction results in less chemical etching but more (physical) sputtering. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000375255500017 | Publication Date | 2016-04-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 5 | Open Access | |
| Notes | We acknowledge the Fund for Scientific Research Flanders (FWO) for financial support of this work. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:132890 | Serial | 4062 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Bogaerts, A. | ||||
| Title | Role of vibrationally excited HBr in a HBr/He inductively coupled plasma used for etching of silicon | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
49 | Issue | 49 | Pages | 245204 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, the role of vibrationally excited HBr (HBr(vib)) is computationally investigated for a HBr/He inductively coupled plasma applied for Si etching. It is found that at least 50% of all dissociations of HBr occur through HBr(vib). This additional dissociation pathway through HBr(vib) makes the plasma significantly more atomic. It also results in a slightly higher electron temperature (i.e. about 0.2 eV higher compared to simulation results where HBr(vib) is not included), as well as a higher gas temperature (i.e. about 50 K higher than without including HBr(vib)), due to the enhanced Franck–Condon heating through HBr(vib) dissociation, at the conditions investigated. Most importantly, the calculated etch rate with HBr(vib) included in the model is a factor 3 higher than in the case without HBr(vib), due to the higher fluxes of etching species (i.e. H and Br), while the chemical composition of the wafer surface shows no significant difference. Our calculations clearly show the importance of including HBr(vib) for accurate modeling of HBr-containing plasmas. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000377427100020 | Publication Date | 2016-05-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | Open Access | ||
| Notes | The Fund for Scientific Research Flanders (FWO) is acknowledged for financial support of this work (Grant no. 0880.212.840). 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. Prof. Mark Kushner is also gratefully acknowledged for the useful discussions and for providing the HPEM code. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:133457 | Serial | 4072 | ||
| Permanent link to this record | |||||
| Author | Tinck, S.; Tillocher, T.; Dussart, R.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Elucidating the effects of gas flow rate on an SF6inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
49 | Issue | 49 | Pages | 385201 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Experiments show that the etch rate of Si with SF6 inductively coupled plasma (ICP) is significantly influenced by the absolute gas flow rate in the range of 50–600 sccm, with a maximum at around 200 sccm. Therefore, we numerically investigate the effects of the gas flow rate on the bulk plasma properties and on the etch rate, to obtain more insight in the underlying reasons of this effect. A hybrid Monte Carlo—fluid model is applied to simulate an SF6 ICP. It is found that the etch rate is influenced by two simultaneous effects: (i) the residence time of the gas and (ii) the temperature profile of the plasma in the ICP volume, resulting indeed in a maximum etch rate at 200 sccm. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000384095900011 | Publication Date | 2016-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 1 | Open Access | |
| Notes | We are very grateful to Mark Kushner for providing the computational model. The Fund for Scientific Research Flanders (FWO; grant no. 0880.212.840) is acknowledged for financial support of this work. The work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 2.588 | ||
| Call Number | c:irua:134867 | Serial | 4108 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. | ||||
| Title | Multi-level molecular modelling for plasma medicine | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
49 | Issue | 5 | Pages | 054002-54019 |
| Keywords | A1 Journal article; Plasma, laser ablation and surface modeling – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | London | Editor | ||
| Language | Wos | Publication Date | 0000-00-00 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.588 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.588 | |||
| Call Number | UA @ lucian @ c:irua:129798 | Serial | 4467 | ||
| Permanent link to this record | |||||
| Author | van Straaten, M.; Bogaerts, A.; Gijbels, R. | ||||
| Title | Experimental determination of the energy distribution of ions bombarding the cathode surface in a glow discharge | Type | A1 Journal article | ||
| Year | 1995 | Publication | Spectrochimica acta: part B : atomic spectroscopy | Abbreviated Journal | Spectrochim Acta B |
| Volume |
50 | Issue | Pages | 583-605 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | A1995RD70500026 | Publication Date | 2003-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0584-8547; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.176 | Times cited | 22 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12269 | Serial | 1136 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; van Straaten, M.; Gijbels, R. | ||||
| Title | Monte Carlo simulation of an analytical glow discharge: motion of electrons, ions and fast neutrals in the cathode dark space | Type | A1 Journal article | ||
| Year | 1995 | Publication | Spectrochimica acta: part B : atomic spectroscopy | Abbreviated Journal | Spectrochim Acta B |
| Volume |
50 | Issue | Pages | 179-196 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | A1995QW79100005 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0584-8547; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.176 | Times cited | 95 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12268 | Serial | 2198 | ||
| Permanent link to this record | |||||
| Author | Bogaerts, A.; Quentmeier, A.; Jakubowski, N.; Gijbels, R. | ||||
| Title | Plasma diagnostics of an analytical Grimm-type glow discharge in argon and in neon: Langmuir probe and optical emission spectroscopy measurements | Type | A1 Journal article | ||
| Year | 1995 | Publication | Spectrochimica acta: part B : atomic spectroscopy | Abbreviated Journal | Spectrochim Acta B |
| Volume |
50 | Issue | Pages | 1337-1349 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | A1995TM05600005 | Publication Date | 2003-05-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0584-8547; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.176 | Times cited | 37 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12266 | Serial | 2634 | ||
| Permanent link to this record | |||||
| Author | Ozkan, A.; Bogaerts, A.; Reniers, F. | ||||
| Title | Routes to increase the conversion and the energy efficiency in the splitting of CO2by a dielectric barrier discharge | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
50 | Issue | 50 | Pages | 084004 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| 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. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000395400700001 | Publication Date | 2017-01-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 28 | Open Access | OpenAccess |
| 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 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:140093 | Serial | 4415 | ||
| Permanent link to this record | |||||
| Author | Verlackt, C.C.W.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Atomic scale behavior of oxygen-based radicals in water | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
50 | Issue | 50 | Pages | 11LT01 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition, the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000415252400001 | Publication Date | 2017-02-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 11 | Open Access | OpenAccess |
| Notes | The authors thank Peter Bruggeman (University of Minnesota, USA) and Jan Benedikt (Ruhr-Universität Bochum, Germany) for the interesting discussions regarding the existence of O in aqueous solutions. Furthermore, they acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (project number G012413N). The calculations were performed 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 Universiteit Antwerpen. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:140845 | Serial | 4420 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Bogaerts, A.; Hussain, S.; Kovacevic, E.; Brault, P.; Boulmer-Leborgne, C.; Neyts, E.C. | ||||
| Title | Nanoscale mechanisms of CNT growth and etching in plasma environment | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
50 | Issue | 50 | Pages | 184001 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma-enhanced chemical deposition (PECVD) of carbon nanotubes has already been shown to allow chirality control to some extent. In PECVD, however, etching may occur simultaneously with the growth, and the occurrence of intermediate processes further significantly complicates the growth process. We here employ a computational approach with experimental support to study the plasma-based formation of Ni nanoclusters, Ni-catalyzed CNT growth and subsequent etching processes, in order to understand the underpinning nanoscale mechanisms. We find that hydrogen is the dominant factor in both the re-structuring of a Ni film and the subsequent appearance of Ni nanoclusters, as well as in the CNT nucleation and etching processes. The obtained results are compared with available theoretical and experimental studies and provide a deeper understanding of the occurring nanoscale mechanisms in plasma-assisted CNT nucleation and growth. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000398300900001 | Publication Date | 2017-04-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 6 | Open Access | OpenAccess |
| Notes | UK gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 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. The authors also thank Prof A C T van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:141918 | Serial | 4533 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations | Type | A1 Journal article | ||
| Year | 2017 | Publication | Accounts of chemical research | Abbreviated Journal | Accounts Chem Res |
| Volume |
50 | Issue | 50 | Pages | 796-804 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The continuous miniaturization of nanodevices, such as transistors, solar cells, and optical fibers, requires the controlled synthesis of (ultra)thin gate oxides (<10 nm), including Si gate-oxide (SiO2) with high quality at the atomic scale. Traditional thermal growth of SiO2 on planar Si surfaces, however, does not allow one to obtain such ultrathin oxide due to either the high oxygen diffusivity at high temperature or the very low sticking ability of incident oxygen at low temperature. Two recent techniques, both operative at low (room) temperature, have been put forward to overcome these obstacles: (i) hyperthermal oxidation of planar Si surfaces and (ii) thermal or plasma-assisted oxidation of nonplanar Si surfaces, including Si nanowires (SiNWs). These nanooxidation processes are, however, often difficult to study experimentally, due to the key intermediate processes taking place on the nanosecond time scale. In this Account, these Si nano-oxidation techniques are discussed from a computational point of view and compared to both hyperthermal and thermal oxidation experiments, as well as to well-known models of thermal oxidation, including the Deal−Grove, Cabrera−Mott, and Kao models and several alternative mechanisms. In our studies, we use reactive molecular dynamics (MD) and hybrid MD/Monte Carlo simulation techniques, applying the Reax force field. The incident energy of oxygen species is chosen in the range of 1−5 eV in hyperthermal oxidation of planar Si surfaces in order to prevent energy-induced damage. It turns out that hyperthermal growth allows for two growth modes, where the ultrathin oxide thickness depends on either (1) only the kinetic energy of the incident oxygen species at a growth temperature below Ttrans = 600 K, or (2) both the incident energy and the growth temperature at a growth temperature above Ttrans. These modes are specific to such ultrathin oxides, and are not observed in traditional thermal oxidation, nor theoretically considered by already existing models. In the case of thermal or plasma-assisted oxidation of small Si nanowires, on the other hand, the thickness of the ultrathin oxide is a function of the growth temperature and the nanowire diameter. Below Ttrans, which varies with the nanowire diameter, partially oxidized SiNW are formed, whereas complete oxidation to a SiO2 nanowire occurs only above Ttrans. In both nano-oxidation processes at lower temperature (T < Ttrans), final sandwich c-Si|SiOx|a-SiO2 structures are obtained due to a competition between overcoming the energy barrier to penetrate into Si subsurface layers and the compressive stress (∼2−3 GPa) at the Si crystal/oxide interface. The overall atomic-simulation results strongly indicate that the thickness of the intermediate SiOx (x < 2) region is very limited (∼0.5 nm) and constant irrespective of oxidation parameters. Thus, control over the ultrathin SiO2 thickness with good quality is indeed possible by accurately tuning the oxidant energy, oxidation temperature and surface curvature. In general, we discuss and put in perspective these two oxidation mechanisms for obtaining controllable ultrathin gate-oxide films, offering a new route toward the fabrication of nanodevices via selective nano-oxidation. |
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000399859800016 | Publication Date | 2017-04-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0001-4842 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 20.268 | Times cited | 5 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, 12M1315N ; | Approved | Most recent IF: 20.268 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:142638 | Serial | 4561 | ||
| Permanent link to this record | |||||
| Author | Adamovich, I.; Baalrud, S.D.; Bogaerts, A.; Bruggeman, P.J.; Cappelli, M.; Colombo, V.; Czarnetzki, U.; Ebert, U.; Eden, J.G.; Favia, P.; Graves, D.B.; Hamaguchi, S.; Hieftje, G.; Hori, M.; Kaganovich, I.D.; Kortshagen, U.; Kushner, M.J.; Mason, N.J.; Mazouffre, S.; Thagard, S.M.; Metelmann, H.-R.; Mizuno, A.; Moreau, E.; Murphy, A.B.; Niemira, B.A.; Oehrlein, G.S.; Petrovic, Z.L.; Pitchford, L.C.; Pu, Y.-K.; Rauf, S.; Sakai, O.; Samukawa, S.; Starikovskaia, S.; Tennyson, J.; Terashima, K.; Turner, M.M.; van de Sanden, M.C.M.; Vardelle, A. | ||||
| Title | The 2017 Plasma Roadmap: Low temperature plasma science and technology | Type | A1 Journal article | ||
| Year | 2017 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
50 | Issue | 50 | Pages | 323001 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Journal of Physics D: Applied Physics published the first Plasma Roadmap in 2012 consisting of the individual perspectives of 16 leading experts in the various sub-fields of low temperature plasma science and technology. The 2017 Plasma Roadmap is the first update of a planned series of periodic updates of the Plasma Roadmap. The continuously growing interdisciplinary nature of the low temperature plasma field and its equally broad range of applications are making it increasingly difficult to identify major challenges that encompass all of the many sub-fields and applications. This intellectual diversity is ultimately a strength of the field. The current state of the art for the 19 sub-fields addressed in this roadmap demonstrates the enviable track record of the low temperature plasma field in the development of plasmas as an enabling technology for a vast range of technologies that underpin our modern society. At the same time, the many important scientific and technological challenges shared in this roadmap show that the path forward is not only scientifically rich but has the potential to make wide and far reaching contributions to many societal challenges. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000405553800001 | Publication Date | 2017-07-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 246 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 2.588 | |||
| Call Number | PLASMANT @ plasmant @ c:irua:144626 | Serial | 4629 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.; Eckert, M.; Mao, M.; Bogaerts, A. | ||||
| Title | Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films | Type | A1 Journal article | ||
| Year | 2009 | Publication | Plasma physics and controlled fusion | Abbreviated Journal | Plasma Phys Contr F |
| Volume |
51 | Issue | Pages | 124034,1-124034,8 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | This paper outlines two different numerical simulation approaches, carried out by our group, used for describing hydrocarbon plasmas in their applications for either nanoparticle formation in the plasma or the growth of nanostructured thin films, such as nanocrystalline diamond (NCD). A plasma model based on the fluid approach is utilized to study the initial mechanisms giving rise to nanoparticle formation in an acetylene plasma. The growth of NCD is investigated by molecular dynamics simulations, describing the interaction of the hydrocarbon species with a substrate. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000271940800045 | Publication Date | 2009-11-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0741-3335;1361-6587; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.392 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 2.392; 2009 IF: 2.409 | |||
| Call Number | UA @ lucian @ c:irua:79132 | Serial | 2405 | ||
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| Author | Yusupov, M.; Yan, D.; Cordeiro, R.M.; Bogaerts, A. | ||||
| Title | Atomic scale simulation of H2O2permeation through aquaporin: toward the understanding of plasma cancer treatment | Type | A1 Journal article | ||
| Year | 2018 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
51 | Issue | 12 | Pages | 125401 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H 2 O 2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H 2 O 2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H 2 O 2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H 2 O 2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000426378100001 | Publication Date | 2018-02-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 7 | Open Access | OpenAccess |
| Notes | MY gratefully acknowledges financial support from the Research Foundation—Flanders (FWO) via Grant No. 1200216N and a travel grant to George Washington University (GWU). 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 Super- computer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Work at GWU was supported by the National Science Foundation, grant 1465061. RMC thanks FAPESP and CNPq for finan- cial support (Grant Nos. 2012/50680-5 and 459270/2014-1, respectively). | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:149382 | Serial | 4811 | ||
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| Author | Wang, W.; Berthelot, A.; Zhang, Q.; Bogaerts, A. | ||||
| Title | Modelling of plasma-based dry reforming: how do uncertainties in the input data affect the calculation results? | Type | A1 Journal article | ||
| Year | 2018 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
51 | Issue | 20 | Pages | 204003 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | One of the main issues in plasma chemistry modeling is that the cross sections and rate coefficients are subject to uncertainties, which yields uncertainties in the modeling results and hence hinders the predictive capabilities. In this paper, we reveal the impact of these uncertainties on the model predictions of plasma-based dry reforming in a dielectric barrier discharge. For this purpose, we performed a detailed uncertainty analysis and sensitivity study. 2000 different combinations of rate coefficients, based on the uncertainty from a log-normal distribution, are used to predict the uncertainties in the model output. The uncertainties in the electron density and electron temperature are around 11% and 8% at the maximum of the power deposition for a 70% confidence level. Still, this can have a major effect on the electron impact rates and hence on the calculated conversions of CO2 and CH4, as well as on the selectivities of CO and H2. For the CO2 and CH4 conversion, we obtain uncertainties of 24% and 33%, respectively. For the CO and H2 selectivity, the corresponding uncertainties are 28% and 14%, respectively. We also identify which reactions contribute most to the uncertainty in the model predictions. In order to improve the accuracy and reliability of plasma chemistry models, we recommend using only verified rate coefficients, and we point out the need for dedicated verification experiments. | ||||
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| Language | Wos | 000430960600003 | Publication Date | 2018-04-25 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 7 | Open Access | OpenAccess |
| Notes | We acknowledge financial support from the Fund for Scientific Research Flanders (FWO) (Grant No. G.0383.16N) and the TOP-BOF project of the University of Antwerp. The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:151292 | Serial | 4958 | ||
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| Author | Kumar, N.; Attri, P.; Dewilde, S.; Bogaerts, A. | ||||
| Title | Inactivation of human pancreatic ductal adenocarcinoma with atmospheric plasma treated media and water: a comparative study | Type | A1 Journal article | ||
| Year | 2018 | Publication | Journal of physics: D: applied physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume |
51 | Issue | 25 | Pages | 255401 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In recent years, the interest in treating cancer cells with plasma treated media (PTM) and plasma treated water (PTW) has increased tremendously. However, the actions of PTM and PTW are still not entirely understood. For instance, it is not clear whether the action of PTM is due to a modification in proteins/amino acids after plasma treatment of the media, or due to reactive oxygen and nitrogen species (RONS) generated from the plasma, or a combination of both effects. To differentiate between the actions of RONS and modified proteins/amino acids on the treatment of cancer cells, we compared the effects of PTM and PTW on two different pancreatic ductal adenocarcinomas (MiaPaca-2, BxPc3) and pancreatic stellate cells (PSCs) (hPSC128-SV). PSCs closely interact with cancer cells to create a tumor-promoting environment that stimulates local tumor progression and metastasis. We treated culture media and deionized water with a cold atmospheric plasma (CAP) jet, and subsequently applied this PTM/PTW at various ratios to the pancreatic cancer and PSC cell lines. We evaluated cell death, intracellular ROS concentrations and the mRNA expression profiles of four oxidative stress-related genes, i.e. Mitogen-activated protein kinase 7 (MAPK7), B-cell lymphoma 2 (BCL2), Checkpoint kinase 1 (CHEK1) and DNA damage-inducible transcript 3, also known as C/EBP homologous protein (CHOP). Our findings demonstrate that PTM and PTW have a similar efficacy to kill pancreatic cancer cells, while PTW is slightly more effective in killing PSCs, as compared to PTM. Furthermore, we observed an enhancement of the intracellular ROS concentrations in both pancreatic cancer cells and PSCs. Thus, it is likely that under our experimental conditions, the anti-cancer activity of PTM can be attributed more to the RONS present in the treated liquid, than to the modification of proteins/amino acids in the media. Furthermore, the fact that the chemo-resistant PSCs were killed by PTM/PTW may offer possibilities for new anti-cancer therapies for pancreatic cancer cells, including PSCs. |
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| Language | Wos | 000434266900001 | Publication Date | 2018-06-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | 6 | Open Access | OpenAccess |
| Notes | We gratefully acknowledge financial support from the Research Foundation—Flanders (FWO) (grant number 12J5617N) and from the European Marie Skłodowska–Curie Individual Fellowship ‘Anticancer-PAM’ within Horizon2020 (grant number 743546). We also thank Atsushi Masamune (Division of Gastroenterology, Tohoku University Graduate School of Medicine, Sendai, Miyagi Prefecture, Japan) for providing us with human PSCs (hPSC128-SV) for this study. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:151962 | Serial | 4997 | ||
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