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Author Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. pdf  url
doi  openurl
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000368944100003 Publication Date 2015-12-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) 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 Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A. pdf  url
doi  openurl
  Title Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress Type A1 Journal article
  Year 2016 Publication Chemical science Abbreviated Journal Chem Sci  
  Volume 7 Issue 7 Pages 489-498  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We performed molecular dynamics simulations to investigate the effect of lipid peroxidation products on the structural and dynamic properties of the cell membrane. Our simulations predict that the lipid order in a phospholipid bilayer, as a model system for the cell membrane, decreases upon addition of lipid peroxidation products. Eventually, when all phospholipids are oxidized, pore formation can occur. This will allow reactive species, such as reactive oxygen and nitrogen species (RONS), to enter the cell and cause oxidative damage to intracellular macromolecules, such as DNA or proteins. On the other hand, upon increasing the cholesterol fraction of lipid bilayers, the cell membrane order increases, eventually reaching a certain threshold, from which cholesterol is able to protect the membrane against pore formation. This finding is crucial for cancer treatment by plasma technology, producing a large number of RONS, as well as for other cancer treatment methods that cause an increase in the concentration of extracellular RONS. Indeed, cancer cells contain less cholesterol than their healthy counterparts. Thus, they will be more vulnerable to the consequences of lipid peroxidation, eventually enabling the penetration of RONS into the interior of the cell, giving rise to oxidative stress, inducing pro-apoptotic factors. This provides, for the first time, molecular level insight why plasma can selectively treat cancer cells, while leaving their healthy counterparts undamaged, as is indeed experimentally demonstrated.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000366826900058 Publication Date 2015-10-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.668 Times cited 106 Open Access  
  Notes The authors acknowledge nancial support from the Fund for Scientic 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: 8.668  
  Call Number c:irua:131058 Serial 3986  
Permanent link to this record
 
 
Author Khalilov, U.; Bogaerts, A.; Neyts, E.C. url  doi
openurl 
  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 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 (up) 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 Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds Type A1 Journal article
  Year 2015 Publication Journal of chemical theory and computation Abbreviated Journal J Chem Theory Comput  
  Volume 11 Issue 11 Pages 4545-4554  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000362921700004 Publication Date 2015-09-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.245 Times cited 41 Open Access  
  Notes K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. Approved Most recent IF: 5.245; 2015 IF: 5.498  
  Call Number c:irua:128183 Serial 3991  
Permanent link to this record
 
 
Author van Laer, K.; Bogaerts, A. pdf  doi
openurl 
  Title Improving the Conversion and Energy Efficiency of Carbon Dioxide Splitting in a Zirconia-Packed Dielectric Barrier Discharge Reactor Type A1 Journal article
  Year 2015 Publication Energy technology Abbreviated Journal Energy Technol-Ger  
  Volume 3 Issue 3 Pages 1038-1044  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The use of plasma technology for CO2 splitting is gaining increasing interest, but one of the major obstacles to date for industrial implementation is the considerable energy cost. We demonstrate that the introduction of a packing of dielectric zirconia (ZrO2) beads into a dielectric barrier discharge (DBD) plasma reactor can enhance the CO2 conversion and energy efficiency up to a factor 1.9 and 2.2, respectively, compared to that in a normal (unpacked) DBD reactor. We obtained a maximum conversion of 42 % and a maximum energy efficiency of 9.6 %. However, it is the ability of the packing to almost double both the conversion and the energy efficiency simultaneously at certain input parameters that makes it very promising. The improved conversion and energy efficiency can be explained by the higher values of the local electric field and electron energy near the contact points of the beads and the lower breakdown voltage, demonstrated by 2 D fluid modeling.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000362913600006 Publication Date 2015-08-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2194-4288 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.789 Times cited 59 Open Access  
  Notes This research was carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (http://psiiap7.ulb.ac.be/), and supported by the Belgian Science Policy Office (BELSPO). K.V.L. is indebted to the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWT Flanders) for financial support Approved Most recent IF: 2.789; 2015 IF: 2.824  
  Call Number c:irua:128224 Serial 3992  
Permanent link to this record
 
 
Author Neyts, E.C.; Ostrikov, K.K.; Sunkara, M.K.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma Catalysis: Synergistic Effects at the Nanoscale Type A1 Journal article
  Year 2015 Publication Chemical reviews Abbreviated Journal Chem Rev  
  Volume 115 Issue 115 Pages 13408-13446  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Thermal-catalytic gas processing is integral to many current industrial processes. Ever-increasing demands on conversion and energy efficiencies are a strong driving force for the development of alternative approaches. Similarly, synthesis of several functional materials (such as nanowires and nanotubes) demands special processing conditions. Plasma catalysis provides such an alternative, where the catalytic process is complemented by the use of plasmas that activate the source gas. This combination is often observed to result in a synergy between plasma and catalyst. This Review introduces the current state-of-the-art in plasma catalysis, including numerous examples where plasma catalysis has demonstrated its benefits or shows future potential, including CO2 conversion, hydrocarbon reforming, synthesis of nanomaterials, ammonia production, and abatement of toxic waste gases. The underlying mechanisms governing these applications, as resulting from the interaction between the plasma and the catalyst, render the process highly complex, and little is known about the factors leading to the often-observed synergy. This Review critically examines the catalytic mechanisms relevant to each specific application.  
  Address Department of Chemistry, Research Group PLASMANT, Universiteit Antwerpen , Universiteitsplein 1, 2610 Wilrijk-Antwerp, Belgium  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000367563000006 Publication Date 2015-11-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0009-2665 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 47.928 Times cited 204 Open Access  
  Notes ECN and AB gratefully acknowledge financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant Number G.0217.14N. KO acknowledges partial support by the Australian Research Council and CSIRO’s OCE Science Leaders Program. MKS acknowledges partial support from US National Science Foundation through grants DMS 1125909 and EPSCoR 1355448 and also PhD students Babajide Ajayi, Apolo Nambo and Maria Carreon for their help. Approved Most recent IF: 47.928; 2015 IF: 46.568  
  Call Number c:irua:130001 Serial 3993  
Permanent link to this record
 
 
Author Khalilov, U.; Yusupov, M.; Bogaerts, A.; Neyts, E.C. url  doi
openurl 
  Title Selective Plasma Oxidation of Ultrasmall Si Nanowires Type A1 Journal article
  Year 2016 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 120 Issue 120 Pages 472-477  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000368562200057 Publication Date 2015-12-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 3 Open Access  
  Notes U.K. and M.Y. gratefully acknowledge financial support from the Research Foundation – Flanders (FWO), Grants 12M1315N and 1200216N. This work was carried out in part 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. We thank Prof. A. C. T. van Duin for sharing the ReaxFF code. Approved Most recent IF: 4.536  
  Call Number c:irua:130677 Serial 4002  
Permanent link to this record
 
 
Author Bogaerts, A.; van de Sanden, R. pdf  url
doi  openurl
  Title Special Issue of Papers by Plenary and Topical Invited Lecturers at the 22nd International Symposium on Plasma Chemistry (ISPC 22), 5–10 July 2015, Antwerp, Belgium: Introduction Type Editorial
  Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P  
  Volume 36 Issue 36 Pages 1-2  
  Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000370720800001 Publication Date 2016-01-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.355 Times cited Open Access  
  Notes Approved Most recent IF: 2.355  
  Call Number c:irua:130713 Serial 4003  
Permanent link to this record
 
 
Author Neyts, E.C. pdf  url
doi  openurl
  Title Plasma-Surface Interactions in Plasma Catalysis Type A1 Journal article
  Year 2016 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P  
  Volume 36 Issue 36 Pages 185-212  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper the various elementary plasma—surface interaction processes occurring in plasma catalysis are critically evaluated. Specifically, plasma catalysis at atmospheric pressure is considered. The importance of the various processes is analyzed for the most common plasma catalysis sources, viz. the dielectric barrier discharge and the gliding arc. The role and importance of surface chemical reactions (including adsorption, surface-mediated association and dissociation reactions, and desorption), plasma-induced surface modification, photocatalyst activation, heating, charging, surface discharge formation and electric field enhancement are discussed in the context of plasma catalysis. Numerous examples are provided to demonstrate the importance of the various processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000370720800011 Publication Date 2015-10-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.355 Times cited 66 Open Access  
  Notes The author is indebted to many colleagues for fruitful discussions. In particular discussions with A. Bogaerts (University of Antwerp, Belgium), H.-H. Kim (AIST, Japan), J. C. Whitehead (University of Manchester, UK) and T. Nozaki (Tokyo Institute of Technology, Japan) are greatfully acknowledged and appreciated. Approved Most recent IF: 2.355  
  Call Number c:irua:130742 Serial 4004  
Permanent link to this record
 
 
Author Belov, I.; Paulussen, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Appearance of a conductive carbonaceous coating in a CO2dielectric barrier discharge and its influence on the electrical properties and the conversion efficiency Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 015023  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This work examines the properties of a dielectric barrier discharge (DBD) reactor, built for CO2 decomposition, by means of electrical characterization, optical emission spectroscopy and gas chromatography. The discharge, formed in an electronegative gas (such as CO2, but also O2), exhibits clearly different electrical characteristics, depending on the surface conductivity of the reactor walls. An asymmetric current waveform is observed in the metaldielectric (MD) configuration, with sparse high-current pulses in the positive half-cycle (HC) and a more uniform regime in the negative HC. This indicates that the discharge is operating in two alternating regimes with rather different properties. At high CO2 conversion regimes, a conductive coating is deposited on the dielectric. This so-called coated MD configuration yields a symmetric current waveform, with current peaks in both the positive and negative HCs. In a double-dielectric (DD) configuration, the current waveform is also symmetric, but without current peaks in both the positive and negative HC. Finally, the DD configuration with conductive coating on the inner surface of the outer dielectric, i.e. so-called coated DD, yields again an asymmetric current waveform, with current peaks in the negative HC. These different electrical characteristics are related to the presence of the conductive coating on the dielectric wall of the reactor and can be explained by an increase of the local barrier capacitance available for charge transfer. The different discharge regimes affect the CO2 conversion, more specifically, the CO2 conversion is lowest in the clean DD configuration. It is somewhat higher in the coated DD configuration, and still higher in the MD configuration. The clean and coated MD configuration, however, gave similar CO2 conversion. These results indicate that the conductivity of the dielectric reactor walls can highly promote the development of the high-amplitude discharge current pulses and subsequently the CO2 conversion.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000370974800030 Publication Date 2016-01-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 25 Open Access  
  Notes The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013-ITN) under Grant Agreement № 606889 (RAPID—Reactive Atmospheric Plasma processIng—eDucation network). Approved Most recent IF: 3.302  
  Call Number c:irua:130790 Serial 4006  
Permanent link to this record
 
 
Author Snoeckx, R.; Heijkers, S.; Van Wesenbeeck, K.; Lenaerts, S.; Bogaerts, A. pdf  url
doi  openurl
  Title CO2conversion in a dielectric barrier discharge plasma: N2in the mix as a helping hand or problematic impurity? Type A1 Journal article
  Year 2016 Publication Energy & environmental science Abbreviated Journal Energ Environ Sci  
  Volume 9 Issue 9 Pages 999-1011  
  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 Carbon dioxide conversion and utilization has gained significant interest over the years. A novel gas conversion technique with great potential in this area is plasma technology. A lot of research has already been performed, but mostly on pure gases. In reality, N2 will always be an important impurity in effluent

gases. Therefore, we performed an extensive combined experimental and computational study on the effect of N2 in the range of 1–98% on CO2 splitting in dielectric barrier discharge (DBD) plasma. The presence of up to 50% N2 in the mixture barely influences the effective (or overall) CO2 conversion and energy efficiency, because the N2 metastable molecules enhance the absolute CO2 conversion, and this compensates for the lower CO2 fraction in the mixture. Higher N2 fractions, however, cause a drop in the CO2 conversion and energy efficiency. Moreover, in the entire CO2/N2 mixing ratio, several harmful compounds, i.e., N2O and NOx compounds, are produced in the range of several 100 ppm. The reaction pathways for the formation of these compounds are explained based on a kinetic analysis, which allows proposing solutions on how to prevent the formation of these harmful compounds.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000372243600030 Publication Date 2015-12-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1754-5692 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 29.518 Times cited 68 Open Access  
  Notes The authors acknowledge financial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO). 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: 29.518  
  Call Number c:irua:133169 Serial 4020  
Permanent link to this record
 
 
Author Ozkan, A.; Dufour, T.; Silva, T.; Britun, N.; Snyders, R.; Bogaerts, A.; Reniers, F. pdf  url
doi  openurl
  Title The influence of power and frequency on the filamentary behavior of a flowing DBD—application to the splitting of CO2 Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 025013  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this experimental study, a flowing dielectric barrier discharge operating at atmospheric pressure is used for the splitting of CO2 into O2 and CO. The influence of the applied frequency and plasma power on the microdischarge properties is investigated to understand their role on the CO2 conversion. Electrical measurements are carried out to explain the conversion trends and to characterize the microdischarges through their number, their lifetime,

their intensity and the induced electrical charge. Their influence on the gas and electrode temperatures is also evidenced through optical emission spectroscopy and infrared imaging. It is shown that, in our configuration, the conversion depends mostly on the charge delivered in the plasma and not on the effective plasma voltage when the applied power is modified. Similarly, at constant total current, a better conversion is observed at low frequencies, where a less filamentary discharge regime with a higher effective plasma voltage than that at a higher

frequency is obtained.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000372337900015 Publication Date 2016-02-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 40 Open Access  
  Notes The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by ‘Fonds David et Alice Van Buuren’. N Britun is a postdoctoral researcher of the F.R.S.-FNRS, Belgium. Approved Most recent IF: 3.302  
  Call Number c:irua:131904 Serial 4021  
Permanent link to this record
 
 
Author Aghaei, M.; Bogaerts, A. url  doi
openurl 
  Title Particle transport through an inductively coupled plasma torch: elemental droplet evaporation Type A1 Journal article
  Year 2016 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom  
  Volume 31 Issue 31 Pages 631-641  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We studied the transport of copper droplets through an inductively coupled plasma, connected to the sampling cone of a mass spectrometer, by means of a computational model. The sample droplets are followed until they become evaporated. They are inserted as liquid particles from the central inlet and the effects of injection position (i.e. “on” and “off” axis), droplet diameter, as well as mass loading flow rate are investigated. It is shown that more “on-axis” injection of the droplets leads to a more straight path line, so that the droplets move less in the radial direction and are evaporated more on the central axis, enabling a better sample transfer efficiency to the sampler cone. Furthermore, there are optimum ranges of diameters and flow rates, which guarantee the proper position of evaporation along the torch, i.e. not too early, so that the sample can get lost in the torch, and not too late, which reduces the chance of becoming ionized before reaching the sampler.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000372857300003 Publication Date 2015-07-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.379 Times cited 21 Open Access  
  Notes The authors are very grateful to H. Lindner for the many fundamental and fruitful discussions. They are also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO). Approved Most recent IF: 3.379  
  Call Number c:irua:133240 Serial 4024  
Permanent link to this record
 
 
Author Khosravian, N.; Kamaraj, B.; Neyts, E.C.; Bogaerts, A. url  doi
openurl 
  Title Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations Type A1 Journal article
  Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 6 Issue 6 Pages 19466  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon impact of OH radicals, and to obtain fundamental information about the underlying reaction mechanisms. Furthermore, we apply non-reactive MD simulations to investigate the long-term effect of this mutation, with possible implications for drug binding. Our simulations indicate that the interaction of OH radicals with TM6 might lead to the breaking of C-C and C-N peptide bonds, which eventually cause fragmentation of TM6. Moreover, according to our simulations, the OH radicals can yield mutation in the aromatic ring of phenylalanine in TM6, which in turn affects its structure. As TM6 plays an important role in the binding of a range of cytotoxic drugs with P-glycoprotein, any changes in its structure are likely to affect the response of the tumor cell in chemotherapy. This is crucial for cancer therapies based on reactive oxygen species, such as plasma treatment.  
  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 (up) 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 Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. pdf  url
doi  openurl
  Title Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires Type A1 Journal article
  Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 118 Issue 118 Pages 104306  
  Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000361636900031 Publication Date 2015-09-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0021-8979 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.068 Times cited 3 Open Access  
  Notes This work was carried out 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 and the Universiteit Antwerpen. Approved Most recent IF: 2.068; 2015 IF: 2.183  
  Call Number c:irua:128729 Serial 4056  
Permanent link to this record
 
 
Author Tinck, S.; Bogaerts, A. pdf  url
doi  openurl
  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.		  
  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 (up) 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 Trenchev, G.; Kolev, S.; Bogaerts, A. pdf  url
doi  openurl
  Title A 3D model of a reverse vortex flow gliding arc reactor Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 035014  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this computational study, a gliding arc plasma reactor with a reverse-vortex flow stabilization is modelled for the first time by a fluid plasma description. The plasma reactor operates with argon gas at atmospheric pressure. The gas flow is simulated using the k-ε Reynolds-averaged Navier–Stokes turbulent model. A quasi-neutral fluid plasma model is used for computing the plasma properties. The plasma arc movement in the reactor is observed, and the results for the gas flow, electrical characteristics, plasma density, electron temperature, and gas temperature are analyzed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000376557400022 Publication Date 2016-04-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 20 Open Access  
  Notes This research was carried out in the framework of the network on Physical Chemistry of Plasma–Surface Interactions— Interuniversity Attraction Poles, phase VII (http://psi-iap7.ulb. ac.be/), and supported by the Belgian Science Policy Office (BELSPO), and it was also funded by the Fund for Scientific Research Flanders (FWO). Grant number: 11U5316N. Approved Most recent IF: 3.302  
  Call Number c:irua:132888 c:irua:132888 Serial 4063  
Permanent link to this record
 
 
Author Tinck, S.; Bogaerts, A. pdf  url
doi  openurl
  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.		  
  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 (up) 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 Ozkan, A.; Dufour, T.; Bogaerts, A.; Reniers, F. pdf  url
doi  openurl
  Title How do the barrier thickness and dielectric material influence the filamentary mode and CO2conversion in a flowing DBD? Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 045016  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Dielectric barrier discharges (DBDs) are commonly used to generate cold plasmas at

atmospheric pressure. Whatever their configuration (tubular or planar), the presence of a dielectric barrier is mandatory to prevent too much charge build up in the plasma and the formation of a thermal arc. In this article, the role of the barrier thickness (2.0, 2.4 and 2.8 mm) and of the kind of dielectric material (alumina, mullite, pyrex, quartz) is investigated on the filamentary behavior in the plasma and on the CO2 conversion in a tubular flowing DBD, by means of mass spectrometry measurements correlated with electrical characterization and IR imaging. Increasing the barrier thickness decreases the capacitance, while preserving the electrical charge. As a result, the voltage over the dielectric increases and a larger number of microdischarges is generated, which enhances the CO2 conversion. Furthermore, changing the dielectric material of the barrier, while keeping the same geometry and dimensions, also affects the CO2 conversion. The highest CO2 conversion and energy efficiency are obtained for quartz and alumina, thus not following the trend of the relative permittivity. From the

electrical characterization, we clearly demonstrate that the most important parameters are the somewhat higher effective plasma voltage (yielding a somewhat higher electric field and electron energy in the plasma) for quartz, as well as the higher plasma current (and thus larger electron density) and the larger number of microdischarge filaments (mainly for alumina, but also for quartz). The latter could be correlated to the higher surface roughness for alumina and to the higher voltage over the dielectric for quartz.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000380380200030 Publication Date 2016-06-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 24 Open Access  
  Notes The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A. Ozkan would like to thank the financial support given by ‘Fonds David et Alice Van Buuren’. Approved Most recent IF: 3.302  
  Call Number c:irua:134396 Serial 4100  
Permanent link to this record
 
 
Author Berthelot, A.; Bogaerts, A. pdf  url
doi  openurl
  Title Modeling of plasma-based CO2conversion: lumping of the vibrational levels Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 045022  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Although CO2 conversion by plasma technology is gaining increasing interest, the

underlying mechanisms for an energy-efficient process are still far from understood. In this work, a reduced non-equilibrium CO2 plasma chemistry set, based on level lumping of the vibrational levels, is proposed and the reliability of this level-lumping method is tested by a self-consistent zero-dimensional code. A severe reduction of the number of equations to be solved is achieved, which is crucial to be able to model non-equilibrium CO2 plasmas by 2-dimensional models. Typical conditions of pressure and power used in a microwave plasma for CO2 conversion are investigated. Several different sets, using different numbers of lumped groups, are considered. The lumped models with 1, 2 or 3 groups are able to reproduce the gas temperature, electron density and electron temperature profiles, as calculated by the full model treating all individual excited levels, in the entire pressure range investigated. Furthermore, a 3-groups model is also able to reproduce the shape of the vibrational distribution function (VDF) and gives the most reliable prediction of the CO2 conversion. A strong influence of the vibrational excitation on the plasma characteristics is observed. Finally, the limitations of the lumped-levels method are discussed.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000380380200036 Publication Date 2016-07-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 33 Open Access  
  Notes This project has received funding from the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement no 606889 and it was also carried out in the framework of the network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (PSI-IAP7) supported by the Belgian Science Policy Office (BELSPO). 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: 3.302  
  Call Number c:irua:134397 Serial 4101  
Permanent link to this record
 
 
Author Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations Type A1 Journal article
  Year 2016 Publication Chemical science Abbreviated Journal Chem Sci  
  Volume 7 Issue 7 Pages 5280-5286  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000380893900059 Publication Date 2016-05-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 2041-6520 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.668 Times cited 22 Open Access  
  Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientic Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government – department EWI. The authors would also like to thank S. Banerjee for assisting with the interpretation of the experimental results. Approved Most recent IF: 8.668  
  Call Number c:irua:134577 c:irua:135670 Serial 4105  
Permanent link to this record
 
 
Author Ozkan, A.; Dufour, T.; Silva, T.; Britun, N.; Snyders, R.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title DBD in burst mode: solution for more efficient CO2conversion? Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 055005  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract CO2 conversion into value-added products has gained significant interest over the few last years, as the greenhouse gas concentrations constantly increase due to anthropogenic activities. Here we report on experiments for CO2 conversion by means of a cold atmospheric plasma using a cylindrical flowing dielectric barrier discharge (DBD) reactor. A detailed comparison of this DBD ignited in a so-called burst mode (i.e. where an AC voltage is applied during a limited amount of time) and pure AC mode is carried out to evaluate their effect on the conversion of CO2 as well as on the energy efficiency. Decreasing the duty cycle in the burst mode from 100% (i.e. corresponding to pure AC mode) to 40% leads to a rise in the

conversion from 16–26% and to a rise in the energy efficiency from 15 to 23%. Based on a detailed electrical analysis, we show that the conversion correlates with the features of the microfilaments. Moreover, the root-mean-square voltage in the burst mode remains constant as a function of the process time for the duty cycles <70%, while a higher duty cycle or the usual pure AC mode leads to a clear voltage decay by more than 500 V, over approximately 90 s, before reaching a steady state regime. The higher plasma voltage in the burst mode yields a higher electric field. This causes the increasing the electron energy, and therefore their

involvement in the CO2 dissociation process, which is an additional explanation for the higher CO2 conversion and energy efficiency in the burst mode.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000403945500005 Publication Date 2016-08-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 17 Open Access  
  Notes The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’, financially supported by the Belgian Federal Office for Science Policy (BELSPO). A. Ozkan would also like to thank financial support given by ‘Fonds David et Alice Van Buuren’. Approved Most recent IF: 3.302  
  Call Number c:irua:134841 Serial 4107  
Permanent link to this record
 
 
Author Tinck, S.; Tillocher, T.; Dussart, R.; Neyts, E.C.; Bogaerts, A. pdf  url
doi  openurl
  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 (up) 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.; Wang, W.; Berthelot, A.; Guerra, V. pdf  url
doi  openurl
  Title Modeling plasma-based CO2conversion: crucial role of the dissociation cross section Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 055016  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma-based CO2 conversion is gaining increasing interest worldwide. A large research effort is devoted to improving the energy efficiency. For this purpose, it is very important to understand the underlying mechanisms of the CO2 conversion. The latter can be obtained by computer modeling, describing in detail the behavior of the various plasma species and all relevant chemical processes. However, the accuracy of the modeling results critically depends on the accuracy of the assumed input data, like cross sections. This is especially true for the cross section of electron impact dissociation, as the latter process is believed

to proceed through electron impact excitation, but it is not clear from the literature which excitation channels effectively lead to dissociation. Therefore, the present paper discusses the effect of different electron impact dissociation cross sections reported in the literature on the calculated CO2 conversion, for a dielectric barrier discharge (DBD) and a microwave (MW) plasma. Comparison is made to experimental data for the DBD case, to elucidate which cross section might be the most realistic. This comparison reveals that the cross sections proposed

by Itikawa and by Polak and Slovetsky both seem to underestimate the CO2 conversion. The cross sections recommended by Phelps with thresholds of 7 eV and 10.5 eV yield a CO2 conversion only slightly lower than the experimental data, but the sum of both cross sections overestimates the values, indicating that these cross sections represent dissociation, but most probably also include other (pure excitation) channels. Our calculations indicate that the choice of the electron impact dissociation cross section is crucial for the DBD, where this process is the dominant mechanism for CO2 conversion. In the MW plasma, it is only significant at pressures up to 100 mbar, while it is of minor importance for higher pressures, when dissociation proceeds mainly through collisions of CO2 with heavy particles.		  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000384030600001 Publication Date 2016-08-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 57 Open Access  
  Notes The authors would like to thank R Snoeckx and S Heijkers for the interesting discussions. This research was supported by the European Union’s Seventh Framework Programme for research, technological development and demonstration under grant agreement no. 606889, the European Marie Skłodowska-Curie Individual Fellowship project ‘GlidArc’ within Horizon2020, the FWO project (grant G.0383.16N), and the Network on Physical Chemistry of Plasma-Surface Interactions—Interuniversity Attraction Poles, phase VII (PSI-IAP7), supported by the Belgian Science Policy Office (BELSPO). 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. VG was partially supported by the Portuguese FCT— Fundação para a Ci Approved Most recent IF: 3.302  
  Call Number c:irua:135070 Serial 4111  
Permanent link to this record
 
 
Author Wang, W.; Bogaerts, A. pdf  url
doi  openurl
  Title Effective ionisation coefficients and critical breakdown electric field of CO2at elevated temperature: effect of excited states and ion kinetics Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 055025  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Electrical breakdown by the application of an electric field occurs more easily in hot gases than in cold gases because of the extra electron-species interactions that occur as a result of dissociation, ionization and excitation at higher temperature. This paper discusses some overlooked physics and clarifies inaccuracies in the evaluation of the effective ionization coefficients and the critical reduced breakdown electric field of CO2 at elevated temperature, considering the influence of excited states and ion kinetics. The critical reduced breakdown electric field is obtained by balancing electron generation and loss mechanisms using the electron energy distribution function (EEDF) derived from the Boltzmann transport equation under the two-term approximation. The equilibrium compositions of the hot gas mixtures are determined based on Gibbs free energy minimization considering the ground states as well as vibrationally and electronically excited states as independent species, which follow a Boltzmann distribution with a fixed excitation temperature. The interaction cross sections between electrons and the excited species, not reported previously, are properly taken into account. Furthermore, the ion kinetics, including electron–ion recombination, associative electron detachment, charge transfer and ion conversion into stable negative ion clusters, are also considered. Our results indicate that the excited species lead to a greater population of high-energy electrons at higher gas temperature and this affects the Townsend rate coefficients (i.e. of electron impact ionization and attachment), but the critical reduced breakdown electric field strength of CO2 is only affected when also properly accounting for the ion kinetics. Indeed, the latter greatly influences the effective ionization coefficients and hence the critical reduced breakdown electric field at temperatures above 1500 K. The rapid increase of the dissociative electron attachment cross-section of molecular oxygen with rising vibrational quantum number leads to a larger electron loss rate and this enhances the critical reduced breakdown electric field strength in the temperature range where the concentration of molecular oxygen is relatively high. The results obtained in this work show reasonable agreement with experimental results from literature, and are important for the evaluation of the dielectric strength of CO2 in a highly reactive environment at elevated temperature.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000385494000006 Publication Date 2016-09-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 3 Open Access  
  Notes Skłodowska-Curie Individual Fellowship ‘GlidArc’ within Horizon2020 (Grant No.657304) and the FWO project (grant G.0383.16N). 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: 3.302  
  Call Number PLASMANT @ plasmant @ c:irua:135515 Serial 4281  
Permanent link to this record
 
 
Author Bogaerts, A. pdf  isbn
openurl 
  Title Glow discharge optical spectroscopy and mass spectrometry Type H1 Book chapter
  Year 2016 Publication Abbreviated Journal  
  Volume Issue Pages 1-31  
  Keywords H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Atomic Spectroscopy Optical (atomic absorption spectroscopy, AAS; atomic emission spectroscopy, AES; atomic fluorescence spectroscopy, AFS; and optogalvanic spectroscopy) and mass spectrometric (magnetic sector, quadrupole mass analyzer, QMA; quadrupole ion trap, QIT; Fourier transform ion cyclotron resonance, FTICR; and time-of-flight, TOF) instrumentation are well suited for coupling to the glow discharge (GD). The GD is a relatively simple device. A potential gradient (500–1500 V) is applied between an anode and a cathode. In most cases, the sample is also the cathode. A noble gas (mostly Ar) is introduced into the discharge region before power initiation. When a potential is applied, electrons are accelerated toward the anode. As these electrons accelerate, they collide with gas atoms. A fraction of these collisions are of sufficient energy to remove an electron from a support gas atom, forming an ion. These ions are, in turn, accelerated toward the cathode. These ions impinge on the surface of the cathode, sputtering sample atoms from the surface. Sputtered atoms that do not redeposit on the surface diffuse into the excitation/ionization regions of the plasma where they can undergo excitation and/or ionization via a number of collisional processes, and the photons or ions created in this way can be detected with optical emission spectroscopy or mass spectrometry. GD sources offer a number of distinct advantages that make them well suited for specific types of analyses. These sources afford direct analysis of solid samples, thus minimizing the sample preparation required for analysis. The nature of the plasma also provides mutually exclusive atomization and excitation processes that help to minimize the matrix effects that plague so many other elemental techniques. In recent years, there is also increasing interest for using GD sources for liquid and gas analyses. In this article, first, the principles of operation of the GD plasma are reviewed, with an emphasis on how those principles relate to optical spectroscopy and mass spectrometry. Basic applications of the GD techniques are considered next. These include bulk analysis, surface analysis, and the analysis of solution and gaseous samples. The requirements necessary to obtain optical information are addressed following the analytical applications. This article focuses on the instrumentation needed to make optical measurements using the GD as an atomization/excitation source. Finally, mass spectrometric instrumentation and interfaces are addressed as they pertain to the use of a GD plasma as an ion source. GD sources provide analytically useful gas-phase species from solid samples. These sources can be interfaced with a variety of spectroscopic and spectrometric instruments for both quantitative and qualitative analyses.  
  Address  
  Corporate Author Thesis  
  Publisher John Wiley & Sons Place of Publication Chichester Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN ISBN 978-0-470-02731-8 Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:132064 Serial 4187  
Permanent link to this record
 
 
Author Bogaerts, A. url  doi
openurl 
  Title Glow discharge optical spectroscopy and mass spectrometry Type A1 Journal article
  Year 2016 Publication Abbreviated Journal  
  Volume Issue Pages  
  Keywords A1 Journal article; PLASMANT  
  Abstract Atomic Spectroscopy Optical (atomic absorption spectroscopy, AAS; atomic emission spectroscopy, AES; atomic fluorescence spectroscopy, AFS; and optogalvanic spectroscopy) and mass spectrometric (magnetic sector, quadrupole mass analyzer, QMA; quadrupole ion trap, QIT; Fourier transform ion cyclotron resonance, FTICR; and time-of-flight, TOF) instrumentation are well suited for coupling to the glow discharge (GD). The GD is a relatively simple device. A potential gradient (500–1500 V) is applied between an anode and a cathode. In most cases, the sample is also the cathode. A noble gas (mostly Ar) is introduced into the discharge region before power initiation. When a potential is applied, electrons are accelerated toward the anode. As these electrons accelerate, they collide with gas atoms. A fraction of these collisions are of sufficient energy to remove an electron from a support gas atom, forming an ion. These ions are, in turn, accelerated toward the cathode. These ions impinge on the surface of the cathode, sputtering sample atoms from the surface. Sputtered atoms that do not redeposit on the surface diffuse into the excitation/ionization regions of the plasma where they can undergo excitation and/or ionization via a number of collisional processes, and the photons or ions created in this way can be detected with optical emission spectroscopy or mass spectrometry. GD sources offer a number of distinct advantages that make them well suited for specific types of analyses. These sources afford direct analysis of solid samples, thus minimizing the sample preparation required for analysis. The nature of the plasma also provides mutually exclusive atomization and excitation processes that help to minimize the matrix effects that plague so many other elemental techniques. In recent years, there is also increasing interest for using GD sources for liquid and gas analyses. In this article, first, the principles of operation of the GD plasma are reviewed, with an emphasis on how those principles relate to optical spectroscopy and mass spectrometry. Basic applications of the GD techniques are considered next. These include bulk analysis, surface analysis, and the analysis of solution and gaseous samples. The requirements necessary to obtain optical information are addressed following the analytical applications. This article focuses on the instrumentation needed to make optical measurements using the GD as an atomization/excitation source. Finally, mass spectrometric instrumentation and interfaces are addressed as they pertain to the use of a GD plasma as an ion source. GD sources provide analytically useful gas-phase species from solid samples. These sources can be interfaced with a variety of spectroscopic and spectrometric instruments for both quantitative and qualitative analyses.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2006-09-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN ISBN Additional Links  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number PLASMANT @ plasmant @ Serial 4282  
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. pdf  url
doi  openurl
  Title Mechanism and comparison of needle-type non-thermal direct and indirect atmospheric pressure plasma jets on the degradation of dyes Type A1 Journal article
  Year 2016 Publication Scientific reports Abbreviated Journal Sci Rep-Uk  
  Volume 6 Issue 6 Pages 34419  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Purified water supply for human use, agriculture and industry is the major global priority nowadays. The advanced oxidation process based on atmospheric pressure non-thermal plasma (NTP) has been used for purification of wastewater, although the underlying mechanisms of degradation of organic pollutants are still unknown. In this study we employ two needle-type atmospheric pressure non-thermal plasma jets, i.e., indirect (ID-APPJ) and direct (D-APPJ) jets operating at Ar feed gas, for the treatment of methylene blue, methyl orange and congo red dyes, for two different times (i.e., 20 min and 30 min). Specifically, we study the decolorization/degradation of all three dyes using the above mentioned plasma sources, by means of UV-Vis spectroscopy, HPLC and a density meter. We also employ mass spectroscopy to verify whether only decolorization or also degradation takes place after treatment of the dyes by the NTP jets. Additionally, we analyze the interaction of OH radicals with all three dyes using reactive molecular dynamics simulations, based on the density functional-tight binding method. This investigation represents the first report on the degradation of these three different dyes by two types of NTP setups, analyzed by various methods, and based on both experimental and computational studies.  
  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 (up) Edition  
  ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.259 Times cited 23 Open Access  
  Notes We gratefully acknowledge the grant received from the SRC program of the National Research Foundation of Korea (NRF), funded by the Korean Government (MEST) (No. 20100029418). PA is thankful to FY 2015 Japan Society for the Promotion of Science (JSPS) invitation fellowship. This work was partly supported by MEXT KAKENHI Grant Number 24108009 and JSPS KAKENHI Grant Number JP16H03895. M. Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Approved Most recent IF: 4.259  
  Call Number PLASMANT @ plasmant @ c:irua:135847 Serial 4283  
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Author Wang, W.; Berthelot, A.; Kolev, S.; Tu, X.; Bogaerts, A. pdf  url
doi  openurl
  Title CO2 conversion in a gliding arc plasma: 1D cylindrical discharge model Type A1 Journal article
  Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T  
  Volume 25 Issue 25 Pages 065012  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract CO 2 conversion by a gliding arc plasma is gaining increasing interest, but the underlying mechanisms for an energy-efficient process are still far from understood. Indeed, the chemical complexity of the non-equilibrium plasma poses a challenge for plasma modeling due to the huge computational load. In this paper, a one-dimensional (1D) gliding arc model is developed in a cylindrical frame, with a detailed non-equilibrium CO 2 plasma chemistry set, including the CO 2 vibrational kinetics up to the dissociation limit. The model solves a set of time- dependent continuity equations based on the chemical reactions, as well as the electron energy balance equation, and it assumes quasi-neutrality in the plasma. The loss of plasma species and heat due to convection by the transverse gas flow is accounted for by using a characteristic frequency of convective cooling, which depends on the gliding arc radius, the relative velocity of the gas flow with respect to the arc and on the arc elongation rate. The calculated values for plasma density and plasma temperature within this work are comparable with experimental data on gliding arc plasma reactors in the literature. Our calculation results indicate that excitation to the vibrational levels promotes efficient dissociation in the gliding arc, and this is consistent with experimental investigations of the gliding arc based CO 2 conversion in the literature. Additionally, the dissociation of CO 2 through collisions with O atoms has the largest contribution to CO 2 splitting under the conditions studied. In addition to the above results, we also demonstrate that lumping the CO 2 vibrational states can bring a significant reduction of the computational load. The latter opens up the way for 2D or 3D models with an accurate description of the CO 2 vibrational kinetics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000386605100002 Publication Date 2016-10-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.302 Times cited 3 Open Access  
  Notes This research was supported by the European Marie Skłodowska-Curie Individual Fellowship ‘GlidArc’ within Horizon2020 (Grant No. 657304) and by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 3.302  
  Call Number PLASMANT @ plasmant @ c:irua:135990 Serial 4286  
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Author Aghaei, M.; Lindner, H.; Bogaerts, A. pdf  url
doi  openurl
  Title Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations Type A1 Journal article
  Year 2016 Publication Analytical chemistry Abbreviated Journal Anal Chem  
  Volume 88 Issue 88 Pages 8005-8018  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization.  
  Address Research Group PLASMANT, Chemistry Department, University of Antwerp , Universiteitsplein 1, 2610 Antwerp, Belgium  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000381654800020 Publication Date 2016-07-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue (up) Edition  
  ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 6.32 Times cited 9 Open Access  
  Notes The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO), Grant Number 6713. 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: 6.32  
  Call Number PLASMANT @ plasmant @ c:irua:135644 Serial 4293  
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