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Author Martin, J.M.L.; François, J.P.; Gijbels, R.
Title Potential energy surface of B4 and the total atomization energies of B2, B3 and B4 Type A1 Journal article
Year 1992 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 189 Issue (up) 6 Pages 529-536
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos A1992HF18100008 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.897 Times cited 50 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:4193 Serial 2685
Permanent link to this record
 
 
Author Clima, S.; Sankaran, K.; Chen, Y.Y.; Fantini, A.; Celano, U.; Belmonte, A.; Zhang, L.; Goux, L.; Govoreanu, B.; Degraeve, R.; Wouters, D.J.; Jurczak, M.; Vandervorst, W.; Gendt, S.D.; Pourtois, G.;
Title RRAMs based on anionic and cationic switching : a short overview Type A1 Journal article
Year 2014 Publication Physica status solidi: rapid research letters Abbreviated Journal Phys Status Solidi-R
Volume 8 Issue (up) 6 Pages 501-511
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Resistive random access memories are emerging as a new type of memory that has the potential to combine both the speed of volatile and the retention of nonvolatile memories. It operates based on the formation/dissolution of a low-resistivity filament being constituted of either metallic ions or atomic vacancies within an insulating matrix. At present, the mechanisms and the parameters controlling the performances of the device remain unclear. In that respect, first-principles simulations provide useful insights on the atomistic mechanisms, the thermodynamic and kinetics factors that modulate the material conductivity, providing guidance into the engineering of the operation of the device. In this paper, we review the current state-of-the-art knowledge on the atomistic switching mechanisms driving the operation of copper-based conductive bridge RRAM and HfOx valence change RRAM. [GRAPHICS] Conceptual illustration of the RRAM device with the filament formation and disruption during its operation. AE/IM/CE are the active electrode/insulating matrix/counterelectrode. The blue circles represent the conducting defects. (C) 2014 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000338021200004 Publication Date 2014-04-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6254; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.032 Times cited 28 Open Access
Notes Approved Most recent IF: 3.032; 2014 IF: 2.142
Call Number UA @ lucian @ c:irua:118679 Serial 2933
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Author Tinck, S.; Boullart, W.; Bogaerts, A.
Title Simulation of an Ar/Cl2 inductively coupled plasma: study of the effect of bias, power and pressure and comparison with experiments Type A1 Journal article
Year 2008 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 41 Issue (up) 6 Pages 065207,1-14
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A hybrid model, called the hybrid plasma equipment model, was used to study Ar/Cl(2) inductively coupled plasmas used for the etching of Si. The effects of substrate bias, source power and gas pressure on the plasma characteristics and on the fluxes and energies of plasma species bombarding the substrate were observed. A comparison with experimentally measured etch rates was made to investigate how the etch process is influenced and which plasma species mainly account for the etch process. First, the general plasma characteristics are investigated at the following operating conditions: 10% Ar 90% Cl(2) gas mixture, 5mTorr total gas pressure, 100 sccm gas flow rate, 250W source power, -200V dc bias at the substrate electrode and an operating frequency of 13.56MHz applied to the coil and to the substrate electrode. Subsequently, the pressure is varied from 5 to 80mTorr, the substrate bias from -100 to -300V and the source power from 250 to 1000W. Increasing the total gas pressure results in a decrease of the etch rate and a less anisotropic flux to the substrate due to more collisions of the ions in the sheath. Increasing the substrate bias has an effect on the energy of the ions bombarding the substrate and to a lesser extent on the magnitude of the ion flux. When source power is increased, it was found that, not the energy, but the magnitude of the ion flux is increased. The etch rate was more influenced by a variation of the substrate bias than by a variation of the source power, at these operating conditions. These results suggest that the etch process is mainly affected by the energy of the ions bombarding the substrate and the magnitude of the ion flux, and to a lesser extent by the magnitude of the radical flux.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000254153900022 Publication Date 2008-02-27
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 31 Open Access
Notes Approved Most recent IF: 2.588; 2008 IF: 2.104
Call Number UA @ lucian @ c:irua:67019 Serial 3010
Permanent link to this record
 
 
Author Tinck, S.; Bogaerts, A.; Shamiryan, D.
Title Simultaneous etching and deposition processes during the etching of silicon with a Cl2/O2/Ar inductively coupled plasma Type A1 Journal article
Year 2011 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 8 Issue (up) 6 Pages 490-499
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this article, surface processes occurring during the etching of Si with a Cl2/O2/Ar plasma are investigated by means of experiments and modeling. Cl2-based plasmas are commonly used to etch silicon, while a small fraction of O2 is added to protect the sidewalls from lateral etching during the shallow trench isolation process. When the oxygen fraction exceeds a critical value, the wafer surface process changes from an etching regime to a deposition regime, drastically reducing the etch rate. This effect is commonly referred to as the etch stop phenomenon. To gain better understanding of this mechanism, the oxygen fraction is varied in the gas mixture and special attention is paid to the effects of oxygen and of the redeposition of non-volatile etched species on the overall etch/deposition process. It is found that, when the O2 flow is increased, the etch process changes from successful etching to the formation of a rough surface, and eventually to the actual growth of an oxide layer which completely blocks the etching of the underlying Si. The size of this etch stop island was found to increase as a function of oxygen flow, while its thickness was dependent on the amount of Si etched. This suggests that the growth of the oxide layer mainly depends on the redeposition of non-volatile etch products. The abrupt change in the etch rate as a function of oxygen fraction was not found back in the oxygen content of the plasma, suggesting the competitive nature between oxidation and chlorination at the wafer. Finally, the wafer and reactor wall compositions were investigated by modeling and it was found that the surface rapidly consisted mainly of SiO2 when the O2 flow was increased above about 15 sccm.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000292116800003 Publication Date 2011-03-29
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 5 Open Access
Notes Approved Most recent IF: 2.846; 2011 IF: 2.468
Call Number UA @ lucian @ c:irua:90926 Serial 3014
Permanent link to this record
 
 
Author Ivanova, N.; Löfgren, A.; Tournev, I.; Rousev, R.; Andreeva, A.; Jordanova, A.; Georgieva, V.; Deconinck, T.; Timmerman, V.; Kremensky, I.; De Jonghe, P.; Mitev, V.
Title Spastin gene mutations in Bulgarian patients with hereditary spastic paraplegia Type A1 Journal article
Year 2006 Publication Clinical genetics Abbreviated Journal Clin Genet
Volume 70 Issue (up) 6 Pages 490-495
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Neurogenetics Group; Peripheral Neuropathies Group
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Copenhagen Editor
Language Wos 000242407200007 Publication Date 2006-10-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-9163; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.326 Times cited 6 Open Access
Notes Approved Most recent IF: 3.326; 2006 IF: 3.140
Call Number UA @ lucian @ c:irua:61393 Serial 3060
Permanent link to this record
 
 
Author Georgieva, V.; Saraiva, M.; Jehanathan, N.; Lebelev, O.I.; Depla, D.; Bogaerts, A.
Title Sputter-deposited Mg-Al-O thin films: linking molecular dynamics simulations to experiments Type A1 Journal article
Year 2009 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 42 Issue (up) 6 Pages 065107,1-065107,8
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Using a molecular dynamics model the crystallinity of MgxAlyOz thin films with a variation in the stoichiometry of the thin film is studied at operating conditions similar to the experimental operating conditions of a dual magnetron sputter deposition system. The films are deposited on a crystalline or amorphous substrate. The Mg metal content in the film ranged from 100% (i.e. MgO film) to 0% (i.e. Al2O3 film). The radial distribution function and density of the films are calculated. The results are compared with x-ray diffraction and transmission electron microscopy analyses of experimentally deposited thin films by the dual magnetron reactive sputtering process. Both simulation and experimental results show that the structure of the MgAlO film varies from crystalline to amorphous when the Mg concentration decreases. It seems that the crystalline MgAlO films have a MgO structure with Al atoms in between.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000263824200024 Publication Date 2009-03-03
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 37 Open Access
Notes Iwt Approved Most recent IF: 2.588; 2009 IF: 2.083
Call Number UA @ lucian @ c:irua:73246 Serial 3110
Permanent link to this record
 
 
Author Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A.
Title Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation Type A1 Journal article
Year 2011 Publication Chemistry of materials Abbreviated Journal Chem Mater
Volume 23 Issue (up) 6 Pages 1414-1423
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000288291400011 Publication Date 2011-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0897-4756;1520-5002; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.466 Times cited 9 Open Access
Notes Iwt; Fwo; Esteem 026019; Iap Approved Most recent IF: 9.466; 2011 IF: 7.286
Call Number UA @ lucian @ c:irua:87642 Serial 3605
Permanent link to this record
 
 
Author Georgieva, V.; Voter, A.F.; Bogaerts, A.
Title Understanding the surface diffusion processes during magnetron sputter-deposition of complex oxide Mg-Al-O thin films Type A1 Journal article
Year 2011 Publication Crystal growth & design Abbreviated Journal Cryst Growth Des
Volume 11 Issue (up) 6 Pages 2553-2558
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract It is known that film structure may change dramatically with the extent of surface diffusion during the film growth process. In the present work, surface diffusion, induced thermally or activated by energetic impacts, is investigated theoretically under conditions appropriate for magnetron sputter-deposition of MgAlO thin films with varying stoichiometry. The distribution of surface diffusion energy barriers available to the system was determined for each stoichiometry, which allowed assessing in a qualitative way how much surface diffusion will take place on the time scale available between deposition events. The activation energy barriers increase with the Al concentration in the film, and therefore, the surface diffusion rates in the time frame of typical deposition rates drop, which can explain the decrease in crystallinity in the film structure and the transition to amorphous structure. The deposition process and the immediate surface diffusion enhanced by the energetic adatoms are simulated by means of a molecular dynamics model. The longer-time thermal surface diffusion and the energy landscape are studied by the temperature accelerated dynamics method, applied in an approximate way. The surface diffusion enhanced by the energetic impacts appears to be very important for the film structure in the low-temperature deposition regime.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000291074600068 Publication Date 2011-04-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1528-7483;1528-7505; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.055 Times cited 14 Open Access
Notes Approved Most recent IF: 4.055; 2011 IF: 4.720
Call Number UA @ lucian @ c:irua:89566 Serial 3806
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C.
Title Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue (up) 6 Pages 10306
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Atomic scale simulations of the nucleation and growth of carbon nanotubes is essential for understanding their growth mechanism. In spite of over twenty years of simulation efforts in this area, limited progress has so far been made on addressing the role of the hydrocarbon growth precursor. Here we report on atomic scale simulations of cap nucleation of single-walled carbon nanotubes from hydrocarbon precursors. The presented mechanism emphasizes the important role of hydrogen in the nucleation process, and is discussed in relation to previously presented mechanisms. In particular, the role of hydrogen in the appearance of unstable carbon structures during in situ experimental observations as well as the initial stage of multi-walled carbon nanotube growth is discussed. The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.
Address PLASMANT research group, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerpen, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000367584500001 Publication Date 2015-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 37 Open Access
Notes The authors gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, grant number 12M1315N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. We thank Professor Adri C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number c:irua:129975 Serial 3990
Permanent link to this record
 
 
Author Khosravian, N.; Kamaraj, B.; Neyts, E.C.; Bogaerts, A.
Title Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations Type A1 Journal article
Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 6 Issue (up) 6 Pages 19466
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon impact of OH radicals, and to obtain fundamental information about the underlying reaction mechanisms. Furthermore, we apply non-reactive MD simulations to investigate the long-term effect of this mutation, with possible implications for drug binding. Our simulations indicate that the interaction of OH radicals with TM6 might lead to the breaking of C-C and C-N peptide bonds, which eventually cause fragmentation of TM6. Moreover, according to our simulations, the OH radicals can yield mutation in the aromatic ring of phenylalanine in TM6, which in turn affects its structure. As TM6 plays an important role in the binding of a range of cytotoxic drugs with P-glycoprotein, any changes in its structure are likely to affect the response of the tumor cell in chemotherapy. This is crucial for cancer therapies based on reactive oxygen species, such as plasma treatment.
Address Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000369573900001 Publication Date 2016-02-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 7 Open Access
Notes The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number G012413N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen.” Approved Most recent IF: 4.259
Call Number c:irua:131610 Serial 4031
Permanent link to this record
 
 
Author Attri, P.; Yusupov, M.; Park, J.H.; Lingamdinne, L.P.; Koduru, J.R.; Shiratani, M.; Choi, E.H.; Bogaerts, A.
Title Mechanism and comparison of needle-type non-thermal direct and indirect atmospheric pressure plasma jets on the degradation of dyes Type A1 Journal article
Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 6 Issue (up) 6 Pages 34419
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Purified water supply for human use, agriculture and industry is the major global priority nowadays. The advanced oxidation process based on atmospheric pressure non-thermal plasma (NTP) has been used for purification of wastewater, although the underlying mechanisms of degradation of organic pollutants are still unknown. In this study we employ two needle-type atmospheric pressure non-thermal plasma jets, i.e., indirect (ID-APPJ) and direct (D-APPJ) jets operating at Ar feed gas, for the treatment of methylene blue, methyl orange and congo red dyes, for two different times (i.e., 20 min and 30 min). Specifically, we study the decolorization/degradation of all three dyes using the above mentioned plasma sources, by means of UV-Vis spectroscopy, HPLC and a density meter. We also employ mass spectroscopy to verify whether only decolorization or also degradation takes place after treatment of the dyes by the NTP jets. Additionally, we analyze the interaction of OH radicals with all three dyes using reactive molecular dynamics simulations, based on the density functional-tight binding method. This investigation represents the first report on the degradation of these three different dyes by two types of NTP setups, analyzed by various methods, and based on both experimental and computational studies.
Address Research Group PLASMANT, Department of Chemistry, University of Antwerp, Universiteitsplein 1, B-2610 Antwerp, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000385172300001 Publication Date 2016-10-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 23 Open Access
Notes We gratefully acknowledge the grant received from the SRC program of the National Research Foundation of Korea (NRF), funded by the Korean Government (MEST) (No. 20100029418). PA is thankful to FY 2015 Japan Society for the Promotion of Science (JSPS) invitation fellowship. This work was partly supported by MEXT KAKENHI Grant Number 24108009 and JSPS KAKENHI Grant Number JP16H03895. M. Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Approved Most recent IF: 4.259
Call Number PLASMANT @ plasmant @ c:irua:135847 Serial 4283
Permanent link to this record
 
 
Author Neyts, E.C.; Bal, K.M.
Title Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations Type A1 Journal article
Year 2017 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 14 Issue (up) 6 Pages e1600158
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000403699900013 Publication Date 2016-11-08
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 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.846
Call Number UA @ lucian @ c:irua:144210 Serial 4647
Permanent link to this record
 
 
Author de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P.
Title Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects Type A1 Journal article
Year 2017 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A
Volume 214 Issue (up) 6 Pages 1600889
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403339900012 Publication Date 2017-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1862-6300 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.775 Times cited 8 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.775
Call Number UA @ lucian @ c:irua:144219 Serial 4678
Permanent link to this record
 
 
Author Gao, M.; Zhang, Y.; Wang, H.; Guo, B.; Zhang, Q.; Bogaerts, A.
Title Mode Transition of Filaments in Packed-Bed Dielectric Barrier Discharges Type A1 Journal article
Year 2018 Publication Catalysts Abbreviated Journal Catalysts
Volume 8 Issue (up) 6 Pages 248
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigated the mode transition from volume to surface discharge in a packed bed dielectric barrier discharge reactor by a two-dimensional particle-in-cell/Monte Carlo collision method. The calculations are performed at atmospheric pressure for various driving voltages and for gas mixtures with different N2 and O2 compositions. Our results reveal that both a change of the driving voltage and gas mixture can induce mode transition. Upon increasing voltage, a mode transition from hybrid (volume+surface) discharge to pure surface discharge occurs, because the charged species can escape much more easily to the beads and charge the bead surface due to the strong electric field at high driving voltage. This significant surface charging will further enhance the tangential component of the electric field along the dielectric bead surface, yielding surface ionization waves (SIWs). The SIWs will give rise to a high concentration of reactive species on the surface, and thus possibly enhance the surface activity of the beads, which might be of interest for plasma catalysis. Indeed, electron impact excitation and ionization mainly take place near the bead surface. In addition, the propagation speed of SIWs becomes faster with increasing N2 content in the gas mixture, and slower with increasing O2 content, due to the loss of electrons by attachment to O2

molecules. Indeed, the negative O-2 ion density produced by electron impact attachment is much higher than the electron and positive O+2 ion density. The different ionization rates between N2 and O2 gases will create different amounts of electrons and ions on the dielectric bead surface, which might also have effects in plasma catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000436128600027 Publication Date 2018-06-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.082 Times cited 7 Open Access OpenAccess
Notes The authors are very grateful to Wei Jiang for the useful discussions on the particle-incell/ Monte-Carlo collision model. Approved Most recent IF: 3.082
Call Number PLASMANT @ plasmant @c:irua:152171 Serial 4991
Permanent link to this record
 
 
Author Rezaei, F.; Gorbanev, Y.; Chys, M.; Nikiforov, A.; Van Hulle, S.W.H.; Cos, P.; Bogaerts, A.; De Geyter, N.
Title Investigation of plasma-induced chemistry in organic solutions for enhanced electrospun PLA nanofibers Type A1 Journal article
Year 2018 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 15 Issue (up) 6 Pages 1700226
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Electrospinning is a versatile technique for the fabrication of polymer-based nano/microfibers. Both physical and chemical characteristics of pre-electrospinning polymer solutions affect the morphology and chemistry of electrospun nanofibers. An atmospheric-pressure plasma jet has previously been shown to induce physical modifications in polylactic acid (PLA) solutions. This work aims at investigating the plasma-induced chemistry in organic solutions of PLA, and their effects on the resultant PLA nanofibers. Therefore, very broad range of gas, liquid, and solid (nanofiber) analyzing techniques has been applied. Plasma alters the acidity of the solutions. SEM studies illustrated that complete fiber morphology enhancement only occurred when both PLA and solvent molecules were exposed to preelectrospinning plasma treatment.

Additionally, the surface

chemistry of the PLA nanofibers

was mostly preserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000436407300005 Publication Date 2018-03-24
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 12 Open Access Not_Open_Access
Notes Fonds Wetenschappelijk Onderzoek, G.0379.15N ; FP7 Ideas: European Research Council, 335929 (PLASMATS) ; European Marie Sklodowska-Curie Individual Fellowship “LTPAM”, 657304 ; Approved Most recent IF: 2.846
Call Number PLASMANT @ plasmant @c:irua:152173 Serial 4992
Permanent link to this record
 
 
Author Zhang, Q.-Z.; Wang, W.-Z.; Bogaerts, A.
Title Importance of surface charging during plasma streamer propagation in catalyst pores Type A1 Journal article
Year 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 27 Issue (up) 6 Pages 065009
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is gaining increasing interest, but the underlying mechanisms are far from understood. Different catalyst materials will have different chemical effects, but in addition, they might also have different dielectric constants, which will affect surface charging, and thus the plasma behavior. In this work, we demonstrate that surface charging plays an important role in the streamer propagation and discharge enhancement inside catalyst pores, and in the plasma distribution along the dielectric surface, and this role greatly depends on the dielectric constant of the material. For εr50, surface charging causes the plasma to spread along the dielectric surface and inside the pores, leading to deeper plasma streamer penetration, while for εr>50 or for metallic coatings, the discharge is more localized, due to very weak surface charging. In addition, at εr=50, the significant surface charge density near the pore entrance causes a large potential drop at the sharp pore edges, which induces a strong electric field and results in most pronounced plasma enhancement near the pore entrance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000436845700002 Publication Date 2018-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 13 Open Access OpenAccess
Notes We acknowledge financial support from the European Marie Skłodowska-Curie Individual Fellowship within H2020 (Grant Agreement 702604) and from the TOP-BOF project of the University of Antwerp. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:152243 Serial 4995
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Author Gröger, S.; Ramakers, M.; Hamme, M.; Medrano, J.A.; Bibinov, N.; Gallucci, F.; Bogaerts, A.; Awakowicz, P.
Title Characterization of a nitrogen gliding arc plasmatron using optical emission spectroscopy and high-speed camera Type A1 Journal article
Year 2019 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 52 Issue (up) 6 Pages 065201
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A gliding arc plasmatron (GAP), which is very promising for purification and gas conversion,

is characterized in nitrogen using optical emission spectroscopy and high-speed photography,

because the cross sections of electron impact excitation of N 2 are well known. The gas

temperature (of about 5500 K), the electron density (up to 1.5 × 10 15 cm −3 ) and the reduced

electric field (of about 37 Td) are determined using an absolutely calibrated intensified charge-

coupled device (ICCD) camera, equipped with an in-house made optical arrangement for

simultaneous two-wavelength diagnostics, adapted to the transient behavior of a GA channel

in turbulent gas flow. The intensities of nitrogen molecular emission bands, N 2 (C–B,0–0) as

well as N +

2 (B–X,0–0), are measured simultaneously. The electron density and the reduced

electric field are determined at a spatial resolution of 30 µm, using numerical simulation and

measured emission intensities, applying the Abel inversion of the ICCD images. The temporal

behavior of the GA plasma channel and the formation of plasma plumes are studied using a

high-speed camera. Based on the determined plasma parameters, we suggest that the plasma

plume formation is due to the magnetization of electrons in the plasma channel of the GAP by

an axial magnetic field in the plasma vortex.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000451745900001 Publication Date 2018-11-30
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 7 Open Access Not_Open_Access: Available from 30.11.2019
Notes The authors are very grateful to Professor Kurt Behringer for the development of the program code for simulation of emis- sion spectra of nitrogen. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:155974 Serial 5141
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Author Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M.
Title Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations Type A1 Journal article
Year 2018 Publication ECS journal of solid state science and technology Abbreviated Journal Ecs J Solid State Sc
Volume 7 Issue (up) 6 Pages N73-N80
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first principles calculations with Non-Equilibrium Green functions transport simulations. The evolution of the intrinsic contact resistivity with the doping concentration is found to saturate at similar to 2 x 10(-10) Omega.cm(2) for the case of TiSi and imposes an intrinsic limit to the ultimate contact resistance achievable for n-doped Silamorphous-TiSi (aTiSi). The limit arises from the intrinsic properties of the semiconductors and of the metals such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting heavy electron effective mass metals with semiconductor helps reducing the interface intrinsic contact resistivity. This observation seems to hold true regardless of the 3D character of the semiconductor, as illustrated for the case of three 2D semiconducting materials, namely MoS2, ZrS2 and HfS2. (C) The Author(s) 2018. Published by ECS.
Address
Corporate Author Thesis
Publisher Electrochemical society Place of Publication Pennington (N.J.) Editor
Language Wos 000440836000004 Publication Date 2018-05-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2162-8769; 2162-8777 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.787 Times cited 2 Open Access Not_Open_Access
Notes ; The authors thank the imec core CMOS program members, the European Commission, its TAKEMI5 ECSEL research project and the local authorities for their support. ; Approved Most recent IF: 1.787
Call Number UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205 Serial 5130
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Author Razzokov, J.; Naderi, S.; van der Schoot, P.
Title Nanoscale insight into silk-like protein self-assembly: effect of design and number of repeat units Type A1 Journal article
Year 2018 Publication Physical biology Abbreviated Journal Phys. Biol.
Volume 15 Issue (up) 6 Pages 066010
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract By means of replica exchange molecular dynamics simulations we investigate how the length of a silk-like, alternating diblock oligopeptide influences its secondary and quaternary structure. We carry out simulations for two protein sizes consisting of three and five blocks, and study the stability of a single protein, a dimer, a trimer and a tetramer. Initial configurations of our simulations are β-roll and β-sheet structures. We find that for the triblock the secondary and quaternary structures upto and including the tetramer are unstable: the proteins melt into random coil structures and the aggregates disassemble either completely or partially. We attribute this to the competition between conformational entropy of the proteins and the formation of hydrogen bonds and hydrophobic interactions between proteins. This is confirmed by our simulations on the pentablock proteins, where we find that, as the number of monomers in the aggregate increases, individual monomers form more hydrogen bonds whereas their solvent accessible surface area decreases. For the pentablock β-sheet protein, the monomer and the dimer melt as well, although for the β-roll protein only the monomer melts. For both trimers and tetramers remain stable. Apparently, for these the entropy loss of forming β-rolls and β-sheets is compensated for in the free-energy gain due to the hydrogen-bonding and hydrophobic interactions. We also find that the middle monomers in the trimers and tetramers are conformationally much more stable than the ones on the top and the bottom. Interestingly, the latter are more stable on the tetramer than on the trimer, suggesting that as the number of monomers increases protein-protein interactions cooperatively stabilize the assembly.

According to our simulations, the β-roll and β-sheet aggregates must be approximately equally

stable.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000444467000001 Publication Date 2018-09-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1478-3975 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 1 Open Access OpenAccess
Notes The work of J Razzokov is supported by Jepa-Limmat Foundation. We thank Sarah Harris (University of Leeds) and Alexey Lyulin (Eindhoven University of Technology), for useful discussions and advice on the simulations. Eindhoven University of Technology is thanked by J Razzokov for their hospitality. We are grateful for computer time provided by the Dutch National Computing Facilities at the LISA facility at SURFsara. The work of S Naderi forms part of the research program of the Dutch Polymer Institute (DPI, Project No. 698). This work was supported by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support (Netherlands Organization for Scientific Research, NWO). Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:153803c:irua:153596 Serial 5050
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Author Lin, A.; Gorbanev, Y.; De Backer, J.; Van Loenhout, J.; Van Boxem, W.; Lemière, F.; Cos, P.; Dewilde, S.; Smits, E.; Bogaerts, A.
Title Non‐Thermal Plasma as a Unique Delivery System of Short‐Lived Reactive Oxygen and Nitrogen Species for Immunogenic Cell Death in Melanoma Cells Type A1 Journal article
Year 2019 Publication Advanced Science Abbreviated Journal Adv Sci
Volume 6 Issue (up) 6 Pages 1802062
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000462613100001 Publication Date 2019-01-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2198-3844 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.034 Times cited 39 Open Access OpenAccess
Notes This study was funded in part by the Flanders Research Foundation (grant no. 12S9218N) and the European Marie Sklodowska-Curie Individual Fellowship within Horizon2020 (LTPAM) grant no. 743151). The microsecond-pulsed power supply was purchased following discussions with the C. & J. Nyheim Plasma Institute at Drexel University. The authors would like to thank Dr. Erik Fransen for his expertise and guidance with the statistical models and analysis used here. The authors would also like to thank Dr. Sander Bekeschus of the Leibniz Institute for Plasma Science and Technology for the discussions at conferences and workshops. A.L. contributed to the design and carrying out of all experiments. A.L. also wrote the manuscript. Y.G. contributed to the design and carrying out of experiments involving chemical measurements. Y.G. also contributed to writing the chemical portions of the manuscript. J.D.B. contributed to the design and carrying out of in vivo experiments. J.D.B. also contributed to writing the portions of the manuscript involving animal experiments and care. J.V.L. contributed to the optimization of the calreticulin protocol used in the experiments. W.V.B. contributed to optimization of colorimetric assays used in the experiments. F.L. contributed to mass spectrometry measurements. P.C., S.D., E.S., and A.B. provided workspace, equipment, and valuable discussions for the project. All authors participated in the review of the manuscript.; Flanders Research Foundation, 12S9218N ; European Marie Sklodowska-Curie Individual Fellowship within Horizon2020, 743151 ; Approved Most recent IF: 9.034
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:156548 Serial 5165
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Author Snoeckx, R.; Van Wesenbeeck, K.; Lenaerts, S.; Cha, M.S.; Bogaerts, A.
Title Suppressing the formation of NOxand N2O in CO2/N2dielectric barrier discharge plasma by adding CH4: scavenger chemistry at work Type A1 Journal article
Year 2019 Publication Sustainable Energy & Fuels Abbreviated Journal Sustainable Energy Fuels
Volume 3 Issue (up) 6 Pages 1388-1395
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract The need for carbon negative technologies led to the development of a wide array of novel CO<sub>2</sub>conversion techniques. Most of them either rely on high temperatures or generate highly reactive O species, which can lead to the undesirable formation of NO<sub>x</sub>and N<sub>2</sub>O when the CO<sub>2</sub>feeds contain N<sub>2</sub>. Here, we show that, for plasma-based CO<sub>2</sub>conversion, adding a hydrogen source, as a chemical oxygen scavenger, can suppress their formation,<italic>in situ</italic>. This allows the use of low-cost N<sub>2</sub>containing (industrial and direct air capture) feeds, rather than expensive purified CO<sub>2</sub>. To demonstrate this, we add CH<sub>4</sub>to a dielectric barrier discharge plasma used for converting impure CO<sub>2</sub>. We find that when adding a stoichiometric amount of CH<sub>4</sub>, 82% less NO<sub>2</sub>and 51% less NO are formed. An even higher reduction (96 and 63%) can be obtained when doubling this amount. However, in that case the excess radicals promote the formation of by-products, such as HCN, NH<sub>3</sub>and CH<sub>3</sub>OH. Thus, we believe that by using an appropriate amount of chemical scavengers, we can use impure CO<sub>2</sub>feeds, which would bring us closer to ‘real world’ conditions and implementation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000469258600021 Publication Date 2019-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2398-4902 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G0F9618N ; Universiteit Antwerpen; King Abdullah University of Science and Technology, BAS/1/1384-01-01 ;The research reported in this publication was supported by funding from the “Excellence of Science Program” (Fund for Scientic Research Flanders (FWO): grant no. G0F9618N; EOS ID: 30505023). The authors R. S. and M. S. C. acknowledge nancial support from King Abdullah University of Science and Technology (KAUST), under award number BAS/1/1384-01-01. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @UA @ admin @ c:irua:160268 Serial 5188
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Author Sun, J.-Y.; Wen, D.-Q.; Zhang, Q.-Z.; Liu, Y.-X.; Wang, Y.-N.
Title The effects of electron surface interactions in geometrically symmetric capacitive RF plasmas in the presence of different electrode surface materials Type A1 Journal article
Year 2019 Publication Physics of plasmas Abbreviated Journal Phys Plasmas
Volume 26 Issue (up) 6 Pages 063505
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Particle-in-cell/Monte Carlo collision (PIC/MCC) simulations are performed to investigate the asymmetric secondary electron emission (SEE) effects when electrons strike two different material electrodes in low pressure capacitively coupled plasmas (CCPs). To describe the electron-surface interactions, a realistic model, considering the primary electron impact energy and angle, as well as the corresponding surface property-dependent secondary electron yields, is employed in PIC/MCC simulations. In this model, three kinds of electrons emitted from the surface are considered: (i) elastically reflected electrons, (ii) inelastically backscattered electrons, and (iii) electron induced secondary electrons (SEs, i.e., delta-electrons). Here, we examined the effects of electron-surface interactions on the ionization dynamics and plasma characteristics of an argon discharge. The discharge is driven by a voltage source of 13.56MHz with amplitudes in the range of 200-2000V. The grounded electrode material is copper (Cu) for all cases, while the powered electrode material is either Cu or silicon dioxide (SiO2). The simulations reveal that the electron impact-induced SEE is an essential process at low pressures, especially at high voltages. Different electrode materials result in an asymmetric response of SEE. Depending on the instantaneous local sheath potential and the phase of the SEE, these SEs either are reflected by the opposite sheath or strike the electrode surface, where they can induce delta-electrons upon their residual energies. It is shown that highly energetic delta-electrons contribute significantly to the ionization rate and a self-bias forms when the powered electrode material is assumed to be made of SiO2. Complex dynamics is observed due to the multiple electron-surface interaction processes and asymmetric yields of SEs in CCPs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000474440600043 Publication Date 2019-06-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1070-664x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.115 Times cited 1 Open Access
Notes Approved Most recent IF: 2.115
Call Number UA @ admin @ c:irua:161353 Serial 6327
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Author Cordeiro, R.M.; Yusupov, M.; Razzokov, J.; Bogaerts, A.
Title Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry B Abbreviated Journal J Phys Chem B
Volume 124 Issue (up) 6 Pages 1082-1089
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000512222500015 Publication Date 2020-02-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1520-6106 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited Open Access
Notes We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work. This study was financed in part by the Coordenaçaõ de Aperfeiçoamento de Pessoal de Nı ́vel Superior – Brasil (CAPES) – Finance Code 001. Approved Most recent IF: 3.3; 2020 IF: 3.177
Call Number PLASMANT @ plasmant @c:irua:166488 Serial 6340
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
Title Lipid Oxidation: Role of Membrane Phase-Separated Domains Type A1 Journal Article
Year 2021 Publication Journal Of Chemical Information And Modeling Abbreviated Journal J Chem Inf Model
Volume 61 Issue (up) 6 Pages 2857-2868
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Lipid oxidation is associated with several inflammatory and neurodegenerative diseases, but many questions to unravel its effects on biomembranes are still open due to the complexity of the topic. For instance, recent studies indicated that phase-separated domains can have a significant effect on membrane function. It is reported that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms and the effect of oxidation-induced phase separation on membranes remain elusive. Thus, to evaluate the permeability of the membrane coexisting of liquid-ordered (Lo) and liquid-disordered (Ld) domains, we performed atomistic molecular dynamics simulations. Specifically, we studied the membrane permeability of nonoxidized or oxidized homogeneous membranes (single-phase) and at the Lo/Ld domain interfaces of heterogeneous membranes, where the Ld domain is composed of either oxidized or nonoxidized lipids. Our simulation results reveal that the addition of only 1.5% of lipid aldehyde molecules at the Lo/Ld domain interfaces of heterogeneous membranes increases the membrane permeability, whereas their addition at homogeneous membranes does not have any effect. This study is of interest for a better understanding of cancer treatment methods based on oxidative stress (causing among others lipid oxidation), such as plasma medicine and photodynamic therapy.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000669541400034 Publication Date 2021-06-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9596 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.76 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 1200219N ; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for the scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. Approved Most recent IF: 3.76
Call Number PLASMANT @ plasmant @c:irua:179766 Serial 6806
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Author Van Alphen, S.; Jardali, F.; Creel, J.; Trenchev, G.; Snyders, R.; Bogaerts, A.
Title Sustainable gas conversion by gliding arc plasmas: a new modelling approach for reactor design improvement Type A1 Journal article
Year 2021 Publication Sustainable energy & fuels Abbreviated Journal Sustainable Energy Fuels
Volume 5 Issue (up) 6 Pages 1786-1800
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Research in plasma reactor designs is developing rapidly as plasma technology is gaining increasing interest for sustainable gas conversion applications, like the conversion of greenhouse gases into value-added chemicals and renewable fuels, and fixation of N<sub>2</sub>from air into precursors of mineral fertilizer. As plasma is generated by electric power and can easily be switched on/off, these applications allows for efficient conversion and energy storage of intermittent renewable electricity. In this paper, we present a new comprehensive modelling approach for the design and development of gliding arc plasma reactors, which reveals the fluid dynamics, the arc behaviour and the plasma chemistry by solving a unique combination of five complementary models. This results in a complete description of the plasma process, which allows one to efficiently evaluate the performance of a reactor and indicate possible design improvements before actually building it. We demonstrate the capabilities of this method for an experimentally validated study of plasma-based NO<sub>x</sub>formation in a rotating gliding arc reactor, which is gaining increasing interest as a flexible, electricity-driven alternative for the Haber–Bosch process. The model demonstrates the importance of the vortex flow and the presence of a recirculation zone in the reactor, as well as the formation of hot spots in the plasma near the cathode pin and the anode wall that are responsible for most of the NO<sub>x</sub>formation. The model also reveals the underlying plasma chemistry and the vibrational non-equilibrium that exists due to the fast cooling during each arc rotation. Good agreement with experimental measurements on the studied reactor design proves the predictive capabilities of our modelling approach.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000631643300013 Publication Date 2021-02-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2398-4902 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, GoF9618n ; Vlaamse regering, HBC.2019.0107 ; European Research Council, 810182 ; This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 810182 – SCOPE ERC Synergy project), the 1798 | Sustainable Energy Fuels, 2021, 5, 1786–1800 Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:177540 Serial 6745
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Author Bahnamiri, O.S.; Verheyen, C.; Snyders, R.; Bogaerts, A.; Britun, N.
Title Nitrogen fixation in pulsed microwave discharge studied by infrared absorption combined with modelling Type A1 Journal Article;nitrogen fixation
Year 2021 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T
Volume 30 Issue (up) 6 Pages 065007
Keywords A1 Journal Article;nitrogen fixation; pulsed microwave discharge; FTIR spectroscopy; discharge modelling; vibrational excitation; NO yield; energy cost; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract A pulsed microwave surfaguide discharge operating at 2.45 GHz was used for the conversion of molecular nitrogen into valuable compounds in several gas mixtures: N2 :O2 , N2 :O2 :CO2 and N2 :CO2 . The ro-vibrational absorption bands of the molecular species were monitored by a Fourier transform infrared apparatus in the post-discharge region in order to evaluate the relative number density of species, specifically NO production. The effects of specific energy input, pulse frequency, gas flow fraction, gas admixture and gas flow rate were studied for better understanding and optimization of the NO production yield and the corresponding energy cost (EC). By both the experiment and modelling, a highest NO yield is obtained at N2 :O2 (1:1) gas ratio in N2 :O2 mixture. The NO yield reveals a small growth followed by saturation when pulse repetition frequency increases. The energy efficiency start decreasing after the energy input reaches about 5 eV/molec, whereas the NO yield rises steadily at the same time. The lowest EC of about 8 MJ mol−1 corresponding to the yield and the energy efficiency of about 7% and 1% are found, respectively, in an optimum discharge condition in our case.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000659671000001 Publication Date 2021-06-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited Open Access OpenAccess
Notes Fonds De La Recherche Scientifique—FNRS, EOS O005118F ; The research is supported by the FNRS-FWO project ‘NITROPLASM’, EOS O005118F. O Samadi also acknowledges PhD student F Manaigo for cooperation in doing the additional measurements. Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:179170 Serial 6798
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Author Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A.
Title Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling Type A1 Journal Article
Year 2023 Publication Plasma Sources Science and Technology Abbreviated Journal Plasma Sources Sci. Technol.
Volume 32 Issue (up) 6 Pages 064004
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001021250100001 Publication Date 2023-06-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.8 Times cited Open Access Not_Open_Access
Notes P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. Approved Most recent IF: 3.8; 2023 IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:197760 Serial 8811
Permanent link to this record
 
 
Author Bogaerts, A.
Title Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work Type A1 Journal Article
Year 2023 Publication Plasma Chemistry and Plasma Processing Abbreviated Journal Plasma Chem Plasma Process
Volume 43 Issue (up) 6 Pages 1281-1285
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract n/a
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001110371000001 Publication Date 2023-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.6 Times cited Open Access Not_Open_Access
Notes n/a Approved Most recent IF: 3.6; 2023 IF: 2.355
Call Number PLASMANT @ plasmant @c:irua:201387 Serial 8969
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Author Lin, A.; Gromov, M.; Nikiforov, A.; Smits, E.; Bogaerts, A.
Title Characterization of Non-Thermal Dielectric Barrier Discharges for Plasma Medicine: From Plastic Well Plates to Skin Surfaces Type A1 Journal Article
Year 2023 Publication Plasma Chemistry and Plasma Processing Abbreviated Journal Plasma Chem Plasma Process
Volume 43 Issue (up) 6 Pages 1587-1612
Keywords A1 Journal Article; Non-thermal plasma · Plasma medicine · Dielectric barrier discharge · Plasma diagnostics · Plasma surface interaction · In situ plasma monitoring; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract technologies have been expanding, and one of the most exciting and rapidly growing

applications is in biology and medicine. Most biomedical studies with DBD plasma systems are performed in vitro, which include cells grown on the surface of plastic well plates, or in vivo, which include animal research models (e.g. mice, pigs). Since many DBD systems use the biological target as the secondary electrode for direct plasma generation and treatment, they are sensitive to the surface properties of the target, and thus can be altered based on the in vitro or in vivo system used. This could consequently affect biological response from plasma treatment. Therefore, in this study, we investigated the DBD plasma behavior both in vitro (i.e. 96-well flat bottom plates, 96-well U-bottom plates, and 24-well flat bottom plates), and in vivo (i.e. mouse skin). Intensified charge coupled device (ICCD) imaging was performed and the plasma discharges were visually distinguishable between the different systems. The geometry of the wells did not affect DBD plasma generation for low application distances (≤ 2 mm), but differentially affected plasma uniformity on the bottom of the well at greater distances. Since DBD plasma treatment in vitro is rarely performed in dry wells for plasma medicine experiments, the effect of well wetness was also investigated. In all in vitro cases, the uniformity of the DBD plasma was affected when comparing wet versus dry wells, with the plasma in the wide-bottom wells appearing the most similar to plasma generated on mouse skin. Interestingly, based on quantification of ICCD images, the DBD plasma intensity per surface area demonstrated an exponential one-phase decay with increasing application distance, regardless of the in vitro or in vivo system. This trend is similar to that of the energy per pulse of plasma, which is used to determine the total plasma treatment energy for biological systems. Optical emission spectroscopy performed on the plasma revealed similar trends in radical species generation between the plastic well plates and mouse skin. Therefore, taken together, DBD plasma intensity per surface area may be a valuable parameter to be used as a simple method for in situ monitoring during biological treatment and active plasma treatment control, which can be applied for in vitro and in vivo systems.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001072607700001 Publication Date 2023-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.6 Times cited Open Access Not_Open_Access
Notes This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (A. L.), G044420N (A. L. and A. B.), and G033020N (A.B.). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER). Approved Most recent IF: 3.6; 2023 IF: 2.355
Call Number PLASMANT @ plasmant @c:irua:200285 Serial 8970
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Author Zaripov, A.A.; Khalilov, U.B.; Ashurov, K.B.
Title Synergism of the initial stage of removal of dielectric materials during electrical erosion processing in electrolytes Type A1 Journal article
Year 2023 Publication Surface engineering and applied electrochemistry Abbreviated Journal
Volume 59 Issue (up) 6 Pages 712-718
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Ceramics and composites, many of whose physicochemical properties significantly exceed similar properties of metals and their alloys, are processed qualitatively mainly by the electroerosion method. Despite the existing works, the mechanism of the initial stage of the removal of materials has not yet been identified. For a comprehensive understanding of the mechanism of the removal of dielectrics, a new model is proposed based on the experimental results obtained on an improved electroerosion installation. It was revealed that the initial stage of the removal of a dielectric material consists of three successive stages that are associated with the synergistic effect on the process of the anionic group of electrolytes, plasma flare, and the cavitation shock. This makes it possible to better understand the mechanism of the removal of composite and ceramic materials, which should contribute to ensuring the machinability of those materials and their wide use in promising technologies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001126070700009 Publication Date 2023-12-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1068-3755; 1934-8002 ISBN Additional Links UA library record; WoS full record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:202754 Serial 9102
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