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Author Adamovich, I.; Baalrud, S.D.; Bogaerts, A.; Bruggeman, P.J.; Cappelli, M.; Colombo, V.; Czarnetzki, U.; Ebert, U.; Eden, J.G.; Favia, P.; Graves, D.B.; Hamaguchi, S.; Hieftje, G.; Hori, M.; Kaganovich, I.D.; Kortshagen, U.; Kushner, M.J.; Mason, N.J.; Mazouffre, S.; Thagard, S.M.; Metelmann, H.-R.; Mizuno, A.; Moreau, E.; Murphy, A.B.; Niemira, B.A.; Oehrlein, G.S.; Petrovic, Z.L.; Pitchford, L.C.; Pu, Y.-K.; Rauf, S.; Sakai, O.; Samukawa, S.; Starikovskaia, S.; Tennyson, J.; Terashima, K.; Turner, M.M.; van de Sanden, M.C.M.; Vardelle, A. url  doi
openurl 
  Title The 2017 Plasma Roadmap: Low temperature plasma science and technology Type A1 Journal article
  Year 2017 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 50 Issue 50 Pages 323001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Journal of Physics D: Applied Physics published the first Plasma Roadmap in 2012

consisting of the individual perspectives of 16 leading experts in the various sub-fields of low temperature plasma science and technology. The 2017 Plasma Roadmap is the first update of a planned series of periodic updates of the Plasma Roadmap. The continuously growing interdisciplinary nature of the low temperature plasma field and its equally broad range of applications are making it increasingly difficult to identify major challenges that encompass all of the many sub-fields and applications. This intellectual diversity is ultimately a strength of the field. The current state of the art for the 19 sub-fields addressed in this roadmap demonstrates the enviable track record of the low temperature plasma field in the development of plasmas as an enabling technology for a vast range of technologies that underpin our modern society. At the same time, the many important scientific and technological challenges shared in this roadmap show that the path forward is not only scientifically rich but has the potential to make wide and far reaching contributions to many societal challenges.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405553800001 Publication Date 2017-07-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 246 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @ c:irua:144626 Serial 4629  
Permanent link to this record
 

 
Author Yusupov, M.; Yan, D.; Cordeiro, R.M.; Bogaerts, A. pdf  url
doi  openurl
  Title Atomic scale simulation of H2O2permeation through aquaporin: toward the understanding of plasma cancer treatment Type A1 Journal article
  Year 2018 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 12 Pages 125401  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H 2 O 2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H 2 O 2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H 2 O 2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H 2 O 2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000426378100001 Publication Date 2018-02-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 7 Open Access OpenAccess  
  Notes MY gratefully acknowledges financial support from the Research Foundation—Flanders (FWO) via Grant No. 1200216N and a travel grant to George Washington University (GWU). The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Super- computer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. Work at GWU was supported by the National Science Foundation, grant 1465061. RMC thanks FAPESP and CNPq for finan- cial support (Grant Nos. 2012/50680-5 and 459270/2014-1, respectively). Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:149382 Serial 4811  
Permanent link to this record
 

 
Author Wang, W.; Berthelot, A.; Zhang, Q.; Bogaerts, A. pdf  url
doi  openurl
  Title Modelling of plasma-based dry reforming: how do uncertainties in the input data affect the calculation results? Type A1 Journal article
  Year 2018 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 20 Pages 204003  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract One of the main issues in plasma chemistry modeling is that the cross sections and rate coefficients are subject to uncertainties, which yields uncertainties in the modeling results and hence hinders the predictive capabilities. In this paper, we reveal the impact of these uncertainties on the model predictions of plasma-based dry reforming in a dielectric barrier discharge. For this purpose, we performed a detailed uncertainty analysis and sensitivity study. 2000 different combinations of rate coefficients, based on the uncertainty from a log-normal distribution, are used to predict the uncertainties in the model output. The uncertainties in the electron density and electron temperature are around 11% and 8% at the maximum of the power deposition for a 70% confidence level. Still, this can have a major effect on the electron impact rates and hence on the calculated conversions of CO2 and CH4, as well as on the selectivities of CO and H2. For the CO2 and CH4 conversion, we obtain uncertainties of 24% and 33%, respectively. For the CO and H2 selectivity, the corresponding uncertainties are 28% and 14%, respectively. We also identify which reactions contribute most to the uncertainty in the model predictions. In order to improve the accuracy and reliability of plasma chemistry models, we recommend using only verified rate coefficients, and we point out the need for dedicated verification experiments.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000430960600003 Publication Date 2018-04-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 7 Open Access OpenAccess  
  Notes We acknowledge financial support from the Fund for Scientific Research Flanders (FWO) (Grant No. G.0383.16N) and the TOP-BOF project of the University of Antwerp. The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:151292 Serial 4958  
Permanent link to this record
 

 
Author Kumar, N.; Attri, P.; Dewilde, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Inactivation of human pancreatic ductal adenocarcinoma with atmospheric plasma treated media and water: a comparative study Type A1 Journal article
  Year 2018 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 25 Pages 255401  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In recent years, the interest in treating cancer cells with plasma treated media (PTM) and plasma treated water (PTW) has increased tremendously. However, the actions of PTM and PTW are still not entirely understood. For instance, it is not clear whether the action of PTM is due to a modification in proteins/amino acids after plasma treatment of the media, or due to reactive oxygen and nitrogen species (RONS) generated from the plasma, or a combination of both effects. To differentiate between the actions of RONS and modified proteins/amino acids on the treatment of cancer cells, we compared the effects of PTM and PTW on two different pancreatic ductal adenocarcinomas (MiaPaca-2, BxPc3) and pancreatic stellate cells

(PSCs) (hPSC128-SV). PSCs closely interact with cancer cells to create a tumor-promoting environment that stimulates local tumor progression and metastasis. We treated culture media and deionized water with a cold atmospheric plasma (CAP) jet, and subsequently applied this PTM/PTW at various ratios to the pancreatic cancer and PSC cell lines. We evaluated cell death, intracellular ROS concentrations and the mRNA expression profiles of four oxidative stress-related genes, i.e. Mitogen-activated protein kinase 7 (MAPK7), B-cell lymphoma 2 (BCL2), Checkpoint kinase 1 (CHEK1) and DNA damage-inducible transcript 3, also known as C/EBP homologous protein (CHOP). Our findings demonstrate that PTM and PTW have a similar efficacy to kill pancreatic cancer cells, while PTW is slightly more effective in killing PSCs, as compared to PTM. Furthermore, we observed an enhancement of the intracellular ROS concentrations in both pancreatic cancer cells and PSCs. Thus, it is likely that under our experimental conditions, the anti-cancer activity of PTM can be attributed more to the RONS present in the treated liquid, than to the modification of proteins/amino acids in the media. Furthermore, the fact that the chemo-resistant PSCs were killed by PTM/PTW may offer possibilities for new anti-cancer therapies for pancreatic cancer cells, including PSCs.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000434266900001 Publication Date 2018-06-04  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited 6 Open Access OpenAccess  
  Notes We gratefully acknowledge financial support from the Research Foundation—Flanders (FWO) (grant number 12J5617N) and from the European Marie Skłodowska–Curie Individual Fellowship ‘Anticancer-PAM’ within Horizon2020 (grant number 743546). We also thank Atsushi Masamune (Division of Gastroenterology, Tohoku University Graduate School of Medicine, Sendai, Miyagi Prefecture, Japan) for providing us with human PSCs (hPSC128-SV) for this study. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:151962 Serial 4997  
Permanent link to this record
 

 
Author Razzokov, J.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. pdf  url
doi  openurl
  Title Atomic scale understanding of the permeation of plasma species across native and oxidized membranes Type A1 Journal article
  Year 2018 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 51 Issue 36 Pages 365203  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Cold atmospheric plasmas (CAPs) have attracted significant interest for their potential benefits in medical applications, including cancer therapy. The therapeutic effects of CAPs are related to reactive oxygen and nitrogen species (ROS and RNS) present in the plasma. The impact of ROS has been extensively studied, but the role of RNS in CAP-treatment remains poorly understood at the molecular level. Here, we investigate the permeation of RNS and ROS across native and oxidized phospholipid bilayers (PLBs) by means of computer simulations. The results reveal significantly lower free energy barriers for RNS (i.e. NO, NO2, N2O4) and O3 compared to hydrophilic ROS, such as OH, HO2 and H2O2. This suggests that the investigated RNS and O3 can permeate more easily through both native and oxidized PLBs in comparison to hydrophilic ROS, indicating their potentially important role in plasma medicine.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441182400002 Publication Date 2018-08-08  
  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 10 Open Access OpenAccess  
  Notes M Y gratefully acknowledges financial support from the Research Foundation—Flanders (FWO), grant 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. RMC thanks FAPESP and CNPq for financial support (grants 2012/50680-5 and 459270/2014-1, respectively). Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:152824 Serial 5005  
Permanent link to this record
 

 
Author Gröger, S.; Ramakers, M.; Hamme, M.; Medrano, J.A.; Bibinov, N.; Gallucci, F.; Bogaerts, A.; Awakowicz, P. pdf  url
doi  openurl
  Title Characterization of a nitrogen gliding arc plasmatron using optical emission spectroscopy and high-speed camera Type A1 Journal article
  Year 2019 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 52 Issue 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  
Permanent link to this record
 

 
Author Heirman, P.; Verloy, R.; Baroen, J.; Privat-Maldonado, A.; Smits, E.; Bogaerts, A. pdf  url
doi  openurl
  Title Liquid treatment with a plasma jet surrounded by a gas shield: effect of the treated substrate and gas shield geometry on the plasma effluent conditions Type A1 Journal Article
  Year 2024 Publication (down) Journal of physics: D: applied physics Abbreviated Journal J. Phys. D: Appl. Phys.  
  Volume 57 Issue 11 Pages 115204  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)  
  Abstract The treatment of a well plate by an atmospheric pressure plasma jet is common for<italic>in vitro</italic>plasma medicine research. Here, reactive species are largely produced through the mixing of the jet effluent with the surrounding atmosphere. This mixing can be influenced not only by the ambient conditions, but also by the geometry of the treated well. To limit this influence and control the atmosphere, a shielding gas is sometimes applied. However, the interplay between the gas shield and the well geometry has not been investigated. In this work, we developed a 2D-axisymmetric computational fluid dynamics model of the kINPen plasma jet, to study the mixing of the jet effluent with the surrounding atmosphere, with and without gas shield. Our computational and experimental results show that the choice of well type can have a significant influence on the effluent conditions, as well as on the effectiveness of the gas shield. Furthermore, the geometry of the shielding gas device can substantially influence the mixing as well. Our results provide a deeper understanding of how the choice of setup geometry can influence the plasma treatment, even when all other operating parameters are unchanged.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001127372200001 Publication Date 2024-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.4 Times cited Open Access Not_Open_Access  
  Notes Fund for Scientific Research Flanders, 1100421N ; Approved Most recent IF: 3.4; 2024 IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:201999 Serial 8977  
Permanent link to this record
 

 
Author Verswyvel, H.; Deben, C.; Wouters, A.; Lardon, F.; Bogaerts, A.; Smits, E.; Lin, A. pdf  url
doi  openurl
  Title Phototoxicity and cell passage affect intracellular reactive oxygen species levels and sensitivity towards non-thermal plasma treatment in fluorescently-labeled cancer cells Type A1 Journal article
  Year 2023 Publication (down) Journal of physics: D: applied physics Abbreviated Journal  
  Volume 56 Issue 29 Pages 294001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)  
  Abstract Live-cell imaging with fluorescence microscopy is a powerful tool, especially in cancer research, widely-used for capturing dynamic cellular processes over time. However, light-induced toxicity (phototoxicity) can be incurred from this method, via disruption of intracellular redox balance and an overload of reactive oxygen species (ROS). This can introduce confounding effects in an experiment, especially in the context of evaluating and screening novel therapies. Here, we aimed to unravel whether phototoxicity can impact cellular homeostasis and response to non-thermal plasma (NTP), a therapeutic strategy which specifically targets the intracellular redox balance. We demonstrate that cells incorporated with a fluorescent reporter for live-cell imaging have increased sensitivity to NTP, when exposed to ambient light or fluorescence excitation, likely through altered proliferation rates and baseline intracellular ROS levels. These changes became even more pronounced the longer the cells stayed in culture. Therefore, our results have important implications for research implementing this analysis technique and are particularly important for designing experiments and evaluating redox-based therapies like NTP.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000978180500001 Publication Date 2023-07-20  
  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 3.4 Times cited Open Access OpenAccess  
  Notes This work was partially funded by the Research Foundation— Flanders (FWO) and supported by the following Grants: 1S67621N (H V), 12S9221N (A L), and G044420N (A B and A L). 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. Approved Most recent IF: 3.4; 2023 IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:196441 Serial 7381  
Permanent link to this record
 

 
Author Cenian, A.; Chernukho, A.; Bogaerts, A.; Gijbels, R. doi  openurl
  Title Comment on 'Integral cross sections for electron impact excitation of electronic states of N2' Type Editorial
  Year 2002 Publication (down) Journal of physics: B : atomic and molecular physics Abbreviated Journal J Phys B-At Mol Opt  
  Volume 35 Issue 24 Pages 5163-5166  
  Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Based on the existing experimental data and their statistical errors, it is not possible to make a sound recommendation of the cross-section set of Campbell et al (J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 1185). We comment on this paper.  
  Address  
  Corporate Author Thesis  
  Publisher Iop publishing ltd Place of Publication Bristol Editor  
  Language Wos 000180629500021 Publication Date 2002-12-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-4075; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.792 Times cited 2 Open Access  
  Notes Approved Most recent IF: 1.792; 2002 IF: 1.969  
  Call Number UA @ lucian @ c:irua:40193 Serial 409  
Permanent link to this record
 

 
Author Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. pdf  url
openurl 
  Title Multi-level molecular modelling for plasma medicine Type A1 Journal article
  Year 2016 Publication (down) Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 49 Issue 5 Pages 054002-54019  
  Keywords A1 Journal article; Plasma, laser ablation and surface modeling – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos Publication Date 0000-00-00  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record  
  Impact Factor 2.588 Times cited Open Access  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ lucian @ c:irua:129798 Serial 4467  
Permanent link to this record
 

 
Author Bogaerts, A.; Tu, X.; Whitehead, J.C.; Centi, G.; Lefferts, L.; Guaitella, O.; Azzolina-Jury, F.; Kim, H.-H.; Murphy, A.B.; Schneider, W.F.; Nozaki, T.; Hicks, J.C.; Rousseau, A.; Thevenet, F.; Khacef, A.; Carreon, M. pdf  url
doi  openurl
  Title The 2020 plasma catalysis roadmap Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 53 Issue 44 Pages 443001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, CH4 activation into hydrogen, higher hydrocarbons or oxygenates, and NH3 synthesis. Other applications are already more established, such as for air pollution control, e.g. volatile organic compound remediation, particulate matter and NOx removal. In addition, plasma is also very promising for catalyst synthesis and treatment. Plasma catalysis clearly has benefits over ‘conventional’ catalysis, as outlined in the Introduction. However, a better insight into the underlying physical and chemical processes is crucial. This can be obtained by experiments applying diagnostics, studying both the chemical processes at the catalyst surface and the physicochemical mechanisms of plasma-catalyst interactions, as well as by computer modeling. The key challenge is to design cost-effective, highly active and stable catalysts tailored to the plasma environment. Therefore, insight from thermal catalysis as well as electro- and photocatalysis is crucial. All these aspects are covered in this Roadmap paper, written by specialists in their field, presenting the state-of-the-art, the current and future challenges, as well as the advances in science and technology needed to meet these challenges.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000563194400001 Publication Date 2020-10-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.4 Times cited Open Access OpenAccess  
  Notes U.S. Department of Energy, DE-FE0031862 DE-FG02-06ER15830 ; U.S. Air Force Office of Scientific Research, FA9550-18-1-0157 ; University of Antwerp, 32249 ; JSPS KAKENSHI, JP18H01208 ; UK EPSRC Impact Acceleration Account; National Science Foundation, EEC-1647722 ; H2020 Marie Skłodowska-Curie Actions, 823745 ; Horizon 2020 Framework Programme, 810182 – SCOPE ERC Synergy pr ; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182—SCOPE ERC Synergy project). Approved Most recent IF: 3.4; 2020 IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:171915 Serial 6408  
Permanent link to this record
 

 
Author van ‘t Veer, K.; van Alphen, S.; Remy, A.; Gorbanev, Y.; De Geyter, N.; Snyders, R.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Spatially and temporally non-uniform plasmas: microdischarges from the perspective of molecules in a packed bed plasma reactor Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 54 Issue 17 Pages 174002  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Dielectric barrier discharges (DBDs) typically operate in the filamentary regime and thus exhibit great spatial and temporal non-uniformity. In order to optimize DBDs for various applications, such as in plasma catalysis, more fundamental insight is needed. Here, we consider how the millions of microdischarges, characteristic for a DBD, influence individual gas molecules. We use a Monte Carlo approach to determine the number of microdischarges to which a single molecule would be exposed, by means of particle tracing simulations through a full-scale packed bed DBD reactor, as well as an empty DBD reactor. We find that the fraction of microdischarges to which the molecules are exposed can be approximated as the microdischarge volume over the entire reactor gas volume. The use of this concept provides good agreement between a plasma-catalytic kinetics model and experiments for plasma-catalytic NH3 synthesis. We also show that the concept of the fraction of microdischarges indicates the efficiency by which the plasma power is transferred to the gas molecules. This generalised concept is also applicable for other spatially and temporally non-uniform plasmas.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000618776000001 Publication Date 2021-04-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited Open Access OpenAccess  
  Notes Excellence of Science FWO-FNRS project, FWO grant ID GoF9618n ; Flemish Government, project P2C (HBC.2019.0108) ; H2020 European Research Council, grant agreement No 810182 – SCOPE ERC Synergy pr ; This research was supported by the Excellence of Science FWO-FNRS 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) and by the Flemish Government through the Moonshot cSBO project P2C (HBC. 2019.0108). 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. The authors would also like to thank Hamid Ahmadi Eshtehardi for discussions on the plasma-kinetic DBD model and Yannick Engelmann for discussions on the surface kinetics model. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:175878 Serial 6674  
Permanent link to this record
 

 
Author Song, C.-H.; Attri, P.; Ku, S.-K.; Han, I.; Bogaerts, A.; Choi, E.H. pdf  url
doi  openurl
  Title Cocktail of reactive species generated by cold atmospheric plasma: oral administration induces non-small cell lung cancer cell death Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 54 Issue 18 Pages 185202  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, with 85% of all lung cancer reported as NSCLC. Moreover, there are no effective treatments in advanced NSCLC. This study shows for the first time that oral administration of plasma-treated water (PTW) can cure advanced NSCLC. The cold plasma in water generates a cocktail of reactive species, and oral administration of this cocktail to mice showed no toxicities even at the highest dose of PTW, after a single dose and repeated doses for 28 d in mice. In vivo studies reveal that PTW showed favorable anticancer effects on chemo-resistant lung cancer, similarly to gefitinib treatment as a reference drug in a chemo-resistant NSCLC model. The anticancer activities of PTW seem to be involved in inhibiting proliferation and angiogenesis and enhancing apoptosis in the cancer cells. Interestingly, the PTW contributes to enhanced immune response and improved cachexia in the model.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000621503200001 Publication Date 2021-05-06  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited Open Access OpenAccess  
  Notes National Research Foundation (NRF) of Korea, NRF-2016K1A4A3914113 ; We gratefully acknowledge financial support from the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University. Approved Most recent IF: 2.588  
  Call Number PLASMANT @ plasmant @c:irua:176649 Serial 6747  
Permanent link to this record
 

 
Author Wang, W.; Butterworth, T.; Bogaerts, A. pdf  doi
openurl 
  Title Plasma propagation in a single bead DBD reactor at different dielectric constants : insights from fluid modelling Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 54 Issue 21 Pages 214004  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Packed bed dielectric barrier discharge (PB-DBD) plasma reactors are very promising for various plasma catalysis applications, but the exact mechanisms of plasma-catalyst interaction are far from understood, because the plasma discharge and catalyst/packing properties are mutually dependent. To better understand the effect of packing dielectric material on the electrical plasma properties, we study here a single bead DBD plasma reactor operating in dry air, with beads of different dielectric constant and for different applied voltages, by means of fluid modelling validated by optical imaging experiments. Our study reveals that the plasma in the single bead DBD reactor can manifest itself in two different modalities, i.e. (a) polar discharges at the bead poles in contact with the electrodes, and (b) a streamer discharge caused by surface ionization waves, which bridges the gas gap. Beads with high dielectric constant result in localised electric field enhancement and hence yield a reduction of the applied voltage required for plasma production. At low applied voltage, the discharge appears as polar discharges between the bead and the electrodes, and upon higher voltage it undergoes a transition into a bridging streamer discharge. The transition voltage to the streamer mode rises for beads with higher dielectric constant. These observations are important for plasma catalysis applications. A higher dielectric constant yields a higher electric field and thus higher average electron energy and density, giving rise to more reactive species, but it also yields a confined discharge near the contact points of packing beads, limiting the interaction area between the catalyst and the active plasma species. In addition, our model reveals that the dielectric bead behaves as a capacitor and traps charges, which can explain the significant occurrence of partial discharging in PB-DBDs and non-parallelogram shaped Lissajous plots. Hence, equivalent circuit modelling of PB-DBDs should take into account the role of packing beads in charge trapping as a capacitor.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000626451000001 Publication Date 2021-02-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.588 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ admin @ c:irua:177571 Serial 6772  
Permanent link to this record
 

 
Author Adamovich, I.; Agarwal, S.; Ahedo, E.; Alves, L.L.; Baalrud, S.; Babaeva, N.; Bogaerts, A.; Bourdon, A.; Bruggeman, P.J.; Canal, C.; Choi, E.H.; Coulombe, S.; Donkó, Z.; Graves, D.B.; Hamaguchi, S.; Hegemann, D.; Hori, M.; Kim, H.-h; Kroesen, G.M.W.; Kushner, M.J.; Laricchiuta, A.; Li, X.; Magin, T.E.; Mededovic Thagard, S.; Miller, V.; Murphy, A.B.; Oehrlein, G.S.; Puac, N.; Sankaran, R.M.; Samukawa, S.; Shiratani, M.; Šimek, M.; Tarasenko, N.; Terashima, K.; Thomas Jr, E.; Trieschmann, J.; Tsikata, S.; Turner, M.M.; van der Walt, I.J.; van de Sanden, M.C.M.; von Woedtke, T. pdf  url
doi  openurl
  Title The 2022 Plasma Roadmap: low temperature plasma science and technology Type A1 Journal article
  Year 2022 Publication (down) Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys  
  Volume 55 Issue 37 Pages 373001  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The 2022 Roadmap is the next update in the series of Plasma Roadmaps published by<italic>Journal of Physics</italic>D with the intent to identify important outstanding challenges in the field of low-temperature plasma (LTP) physics and technology. The format of the Roadmap is the same as the previous Roadmaps representing the visions of 41 leading experts representing 21 countries and five continents in the various sub-fields of LTP science and technology. In recognition of the evolution in the field, several new topics have been introduced or given more prominence. These new topics and emphasis highlight increased interests in plasma-enabled additive manufacturing, soft materials, electrification of chemical conversions, plasma propulsion, extreme plasma regimes, plasmas in hypersonics, data-driven plasma science and technology and the contribution of LTP to combat COVID-19. In the last few decades, LTP science and technology has made a tremendously positive impact on our society. It is our hope that this roadmap will help continue this excellent track record over the next 5–10 years.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000821410400001 Publication Date 2022-09-15  
  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 3.4 Times cited Open Access OpenAccess  
  Notes Grants-in-Aid for Scientific Research, 15H05736 ; FCT-Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Russian Foundation for Basic Research, 20-02-00320 ; Lam Research Corporation; National Office for Research, Development, and Innovation of Hungary, K-134462 ; Czech Science Foundation, GA 18-04676S ; Japan Society for the Promotion of Science, 20H00142 ; MESTD of Republic of Serbia, 451-03-68/2021-14/200024 ; NASA; Dutch Foundation for Scientific Research; U.S. National Science Foundation, CBET 1703439 ; U.S. Department of Energy, DE-SC-0001234 ; Grantová Agentura České Republiky, GA 18-04676S ; Army Research Office, W911NF-20-1-0105 ; National Natural Science Foundation of China, 51825702 ; European Research Council, Starting Grant #259354 ; European Space Agency, GSTP ; U.S. Air Force Office of Scientific Research, FA9550-17-1-0370 ; Safran Aircraft Engines, POSEIDON ; Agence Nationale de la Recherche, ANR-16-CHIN-003–01 ; H2020 European Research Council, ERC Synergy Grant 810182 SCOPE ; JST CREST, JPMJCR19R3 ; Federal German Ministry of Education and Research, 03Z22DN11 ; National Research Foundation of Korea, 2016K1A4A3914113 ; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 200021_169180 ; Departament d’Innovació, Universitats i Empresa, Generalitat de Catalunya, SGR2017-1165 ; Ministerio de Economía, Industria y Competitividad, Gobierno de España, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; Deutsche Forschungsgemeinschaft, 138690629 – TRR 87 ; Grant-in-Aid for Exploratory Research, 18K18753 ; Approved Most recent IF: 3.4  
  Call Number PLASMANT @ plasmant @c:irua:189203 Serial 7075  
Permanent link to this record
 

 
Author Petrović, D.; Martens, T.; van Dijk, J.; Brok, W.J.M.; Bogaerts, A. url  doi
openurl 
  Title Modeling of a dielectric barrier discharge used as a flowing chemical reactor Type A1 Journal article
  Year 2008 Publication (down) Journal of physics : conference series Abbreviated Journal  
  Volume 133 Issue Pages 012023,1-012023,8  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Our aim is to develop and optimize a model for a dielectric barrier discharge used as a chemical reactor for gas treatment. In order to determine the optimum operating conditions, we have studied the influence of the gas flow rate, reactor geometry and applied voltage parameters on the discharge characteristics. For this purpose, a two-dimensional time-dependent fluid model has been applied to an atmospheric pressure DBD in helium with nitrogen impurities, in a cylindrical geometry. The numerical model is based on the continuity and flux equations for each type of particles treated, the electron energy equation and the Poisson equation. The gas flow is incorporated in the flux equations as a source term. The set of coupled partial differential equations is solved by the so-called modified strongly implicit method. The background gas flow is numerically treated separately, assuming in the model that there is no influence of the plasma on the flow. Indeed, the gas convection velocity is calculated using the commercial code Fluent and it is used as input into the 2D fluid model. The plasma characteristics have been studied in terms of gas flow rate, applied voltage amplitude and frequency, and geometrical effects. The electric currents as a function of time for a given applied potential have been obtained, as well as the number densities and fluxes of plasma species.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000265684100023 Publication Date 2008-11-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 6 Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:71282 Serial 2115  
Permanent link to this record
 

 
Author Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E. url  doi
openurl 
  Title Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications Type A1 Journal article
  Year 2012 Publication (down) Journal of physics : conference series Abbreviated Journal  
  Volume 399 Issue Pages 012011  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000312261700011 Publication Date 2012-11-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1742-6588;1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 7 Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:104727 Serial 2130  
Permanent link to this record
 

 
Author Mao, M.; Bogaerts, A. url  doi
openurl 
  Title Plasma chemistry modeling for an inductively coupled plasma used for the growth of carbon nanotubes Type A1 Journal article
  Year 2011 Publication (down) Journal of physics : conference series Abbreviated Journal  
  Volume 275 Issue 1 Pages 012021,1-012021,9  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A hybrid model, called the hybrid plasma equipment model (HPEM), is used to describe the plasma chemistry in an inductively coupled plasma, operating in a gas mixture of C2H2 with either H2 or NH3, as typically used for carbon nanotube (CNT) growth. Two-dimensional profiles of power density, electron temperature and density, gas temperature, and densities of some plasma species are plotted and analyzed. Besides, the fluxes of the various plasma species towards the substrate (where the CNTs can be grown), as well as the decomposition rates of the feedstock gases (C2H2, NH3 and H2), are calculated as a function of the C2H2 fraction in both gas mixtures.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos Publication Date 2011-02-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1742-6596; ISBN Additional Links UA library record  
  Impact Factor Times cited Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:85859 Serial 2631  
Permanent link to this record
 

 
Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. url  doi
openurl 
  Title Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals Type A1 Journal article
  Year 2007 Publication (down) Journal of physics : conference series Abbreviated Journal  
  Volume 86 Issue Pages 12020-12020,15  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Bristol Editor  
  Language Wos 000256282900020 Publication Date 2007-11-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1742-6596; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited 22 Open Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ lucian @ c:irua:65692 Serial 2817  
Permanent link to this record
 

 
Author Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. doi  openurl
  Title The effect of hydrogen on the electronic and bonding properties of amorphous carbon Type A1 Journal article
  Year 2006 Publication (down) Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat  
  Volume 18 Issue 48 Pages 10803-10815  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000242650600008 Publication Date 2006-11-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.649 Times cited 13 Open Access  
  Notes Approved Most recent IF: 2.649; 2006 IF: 2.038  
  Call Number UA @ lucian @ c:irua:60468 Serial 816  
Permanent link to this record
 

 
Author Bal, K.M.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett  
  Volume 11 Issue 2 Pages 401-406  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000508473400008 Publication Date 2020-01-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 5.7 Times cited Open Access  
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. Approved Most recent IF: 5.7; 2020 IF: 9.353  
  Call Number PLASMANT @ plasmant @c:irua:165587 Serial 5442  
Permanent link to this record
 

 
Author Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane Type A1 Journal Article
  Year 2018 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 17 Pages 9389-9396  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000431723700014 Publication Date 2018-05-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 1 Open Access OpenAccess  
  Notes Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:151529c:irua:152816 Serial 5000  
Permanent link to this record
 

 
Author Vermeiren, V.; Bogaerts, A. pdf  url
doi  openurl
  Title Supersonic Microwave Plasma: Potential and Limitations for Energy-Efficient CO2Conversion Type A1 Journal Article
  Year 2018 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 122 Issue 45 Pages 25869-25881  
  Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;  
  Abstract Supersonic flows provide a high thermodynamic

nonequilibrium, which is crucial for energy-efficient conversion of

CO 2 in microwave plasmas and are therefore of great interest.

However, the effect of the flow on the chemical reactions is poorly

understood. In this work, we present a combined flow and plasma

chemical kinetics model of a microwave CO 2 plasma in a Laval

nozzle setup. The effects of the flow field on the different dissociation

and recombination mechanisms, the vibrational distribution, and the

vibrational transfer mechanism are discussed. In addition, the effect

of experimental parameters, like position of power deposition, outlet

pressure, and specific energy input, on the CO 2 conversion and

energy efficiency is examined. The short residence time of the gas in

the plasma region, the shockwave, and the maximum critical heat,

and thus power, that can be added to the flow to avoid thermal

choking are the main obstacles to reaching high energy efficiencies.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000451101400016 Publication Date 2018-11-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access  
  Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:155412 Serial 5070  
Permanent link to this record
 

 
Author Van Alphen, S.; Vermeiren, V.; Butterworth, T.; van den Bekerom, D.C.M.; van Rooij, G.J.; Bogaerts, A. pdf  url
doi  openurl
  Title Power Pulsing To Maximize Vibrational Excitation Efficiency in N2Microwave Plasma: A Combined Experimental and Computational Study Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 3 Pages 1765-1779  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma is gaining increasing interest for N2 fixation, being a flexible, electricity-driven alternative for the current conventional fossil fuel-based N2 fixation processes. As the vibrational-induced dissociation of N2 is found to be an energy-efficient pathway to acquire atomic N for the fixation processes, plasmas that are in vibrational nonequilibrium seem promising for this application. However, an important challenge in using nonequilibrium plasmas lies in preventing vibrational−translational (VT) relaxation processes, in which vibrational energy crucial for N2 dissociation is lost to gas heating. We present here both experimental and modeling results for the vibrational and gas temperature in a microsecond-pulsed microwave (MW) N2 plasma, showing how power pulsing can suppress this unfavorable VT relaxation and achieve a maximal vibrational nonequilibrium. By means of our kinetic model, we demonstrate that pulsed plasmas take advantage of the long time scale on which VT processes occur, yielding a very pronounced nonequilibrium over the whole N2 vibrational ladder. Additionally, the effect of pulse parameters like the pulse frequency and pulse width are investigated, demonstrating that the advantage of pulsing to inhibit VT relaxation diminishes for high pulse frequencies (around 7000 kHz) and long power pulses (above 400 μs). Nevertheless, all regimes studied here demonstrate a clear vibrational nonequilibrium while only requiring a limited power-on time, and thus, we may conclude that a pulsed plasma seems very interesting for energyefficient vibrational excitation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000509438600001 Publication Date 2020-01-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access  
  Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023). 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: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:165586 Serial 5443  
Permanent link to this record
 

 
Author Heijkers, S.; Aghaei, M.; Bogaerts, A. url  doi
openurl 
  Title Plasma-Based CH4Conversion into Higher Hydrocarbons and H2: Modeling to Reveal the Reaction Mechanisms of Different Plasma Sources Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 13 Pages 7016-7030  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma is gaining interest for CH4 conversion into higher hydrocarbons and H2. However, the performance in terms of conversion and selectivity toward different hydrocarbons is different for different plasma types, and the underlying mechanisms are not yet fully understood. Therefore, we study here these mechanisms in different plasma sources, by means of a chemical kinetics model. The model is first validated by comparing the calculated conversions and hydrocarbon/H2 selectivities with experimental results in these different plasma types and over a wide range of specific energy input (SEI) values. Our model predicts that vibrational−translational nonequilibrium is negligible in all CH4 plasmas investigated, and instead, thermal conversion is important. Higher gas temperatures also lead to a more selective production of unsaturated hydrocarbons (mainly C2H2) due to neutral dissociation of CH4 and subsequent dehydrogenation processes, while three-body recombination reactions into saturated hydrocarbons (mainly C2H6, but also higher hydrocarbons) are dominant in low temperature plasmas.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000526328500007 Publication Date 2020-04-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Universiteit Antwerpen; Vlaamse regering; Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; We acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant No. G.0383.16N), the Methusalem Grant, and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182 − SCOPE ERC Synergy project). 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: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:168096 Serial 6358  
Permanent link to this record
 

 
Author Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. pdf  url
doi  openurl
  Title Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 12 Pages 6747-6755  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000526396900030 Publication Date 2020-03-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access  
  Notes Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:168606 Serial 6361  
Permanent link to this record
 

 
Author Vermeiren, V.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Based CO2Conversion: To Quench or Not to Quench? Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 34 Pages 18401-18415  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Plasma technology is gaining increasing interest for CO2 conversion. The gas temperature in (and after) the plasma reactor largely affects the performance. Therefore, we examine the effect of cooling/quenching, during and after the plasma, on the CO2 conversion and energy efficiency, for typical “warm” plasmas, by means of chemical kinetics modeling. For plasmas at low specific energy input (SEI ∼ 0.5 eV/molecule), it is best to quench at the plasma end, while for high-SEI plasmas (SEI ∼ 4 eV/molecule), quenching at maximum conversion is better. For low-SEI plasmas, quenching can even increase the conversion beyond the dissociation in the plasma, known as superideal quenching. To better understand the effects of quenching at different plasma conditions, we study the dissociation and recombination rates, as well as the vibrational distribution functions (VDFs) of CO2, CO, and O2. When a high vibrational−translational (VT) nonequilibrium exists at the moment of quenching, the dissociation and recombination reaction rates both increase. Depending on the conversion degree at the moment of quenching, this can lead to a net increase or decrease of CO2 conversion. In general, however, and certainly for equilibrium plasmas at high temperature, quenching after the plasma helps prevent recombination reactions and clearly enhances the final CO2 conversion. We also investigate the effect of different quenching cooling rates on the CO2 conversion and energy efficiency. Finally, we compare plasma-based conversion to purely thermal conversion. For warm plasmas with typical temperatures of 3000−4000 K, the conversion is roughly thermal.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000566481000003 Publication Date 2020-08-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, G.0383.16N ; H2020 European Research Council, 810182 ; This research was supported by the FWO project (grant no. G.0383.16N) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182SCOPE ERC Synergy project). 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: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:172052 Serial 6407  
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Author van ‘t Veer, K.; Engelmann, Y.; Reniers, F.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Catalytic Ammonia Synthesis in a DBD Plasma: Role of Microdischarges and Their Afterglows Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 42 Pages 22871-22883  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract Plasma-catalytic ammonia synthesis is receiving ever increasing attention, especially in packed bed dielectric barrier discharge (DBD) reactors. The latter typically operate in the filamentary regime when used for gas conversion applications. While DBDs are in principle well understood and already applied in the industry, the incorporation of packing materials and catalytic surfaces considerably adds to the complexity of the plasma physics and chemistry governing the ammonia formation. We employ a plasma kinetics model to gain insights into the ammonia formation mechanisms, paying special attention to the role of filamentary microdischarges and their afterglows. During the microdischarges, the synthesized ammonia is actually decomposed, but the radicals created upon electron impact dissociation of N2 and H2 and the subsequent catalytic reactions cause a net ammonia gain in the afterglows of the microdischarges. Under our plasma conditions, electron impact dissociation of N2 in the gas phase followed by the adsorption of N atoms is identified as a rate-limiting step, instead of dissociative adsorption of N2 on the catalyst surface. Both elementary Eley−Rideal and Langmuir−Hinshelwood reaction steps can be found important in plasma-catalytic NH3 synthesis.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000585970300002 Publication Date 2020-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access OpenAccess  
  Notes Fonds Wetenschappelijk Onderzoek, 30505023 GoF9618n ; Fonds De La Recherche Scientifique – FNRS, 30505023 GoF9618n ; H2020 European Research Council, 810182 ;This research was supported by the Excellence of Science FWOFNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by 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 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. The authors would also like to thank Järi Van den Hoek and Dr. Yury Gorbanev for providing the experimentally measured electrical characteristics and Dr. Fatme Jardali for creating the TOC graphics. Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:173587 Serial 6428  
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Author Michiels, R.; Engelmann, Y.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma Catalysis for CO2Hydrogenation: Unlocking New Pathways toward CH3OH Type A1 Journal article
  Year 2020 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 124 Issue 47 Pages 25859-25872  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract We developed a microkinetic model to reveal the effects of plasma-generated radicals, intermediates, and vibrationally excited species on the catalytic hydrogenation of CO2 to CH3OH on a Cu(111) surface. As a benchmark, we first present the mechanisms of thermal catalytic CH3OH formation. Our model predicts that the reverse water-gas shift reaction followed by CO hydrogenation, together with the formate path, mainly contribute to CH3OH formation in thermal catalysis. Adding plasma-generated radicals and intermediates results in a higher CH3OH turnover frequency (TOF) by six to seven orders of magnitude, showing the potential of plasma-catalytic CO2 hydrogenation into CH3OH, in accordance with the literature. In addition, CO2 vibrational excitation further increases the CH3OH TOF, but the effect is limited due to relatively low vibrational temperatures under typical plasma catalysis conditions. The predicted increase in CH3OH formation by plasma catalysis is mainly attributed to the increased importance of the formate path. In addition, the conversion of plasma-generated CO to HCO* and subsequent HCOO* or H2CO* formation contribute to CH3OH formation. Both pathways bypass the HCOO* formation from CO2, which is the main bottleneck in the process. Hence, our model points toward the important role of CO, but also O, OH, and H radicals, as they influence the reactions that consume CO2 and CO. In addition, our model reveals that the H pressure should not be smaller than ca. half of the O pressure in the plasma as this would cause O* poisoning, which would result in very small product TOFs. Thus, plasma conditions should be targeted with a high CO and H content as this is favorable for CH3OH formation, while the O content should be minimized.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000595545800023 Publication Date 2020-11-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.7 Times cited Open Access Not_Open_Access: Available from 15.07.2021  
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; We acknowledge the financial support from the Fund for Scientific Research (FWO-Vlaanderen; grant ID 1114921N) and from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 810182 − SCOPE ERC Synergy project) as well as from the DOC-PRO3 and the TOPBOF projects of the University of Antwerp. Approved Most recent IF: 3.7; 2020 IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:173864 Serial 6443  
Permanent link to this record
 

 
Author Loenders, B.; Engelmann, Y.; Bogaerts, A. pdf  url
doi  openurl
  Title Plasma-Catalytic Partial Oxidation of Methane on Pt(111): A Microkinetic Study on the Role of Different Plasma Species Type A1 Journal article
  Year 2021 Publication (down) Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C  
  Volume 125 Issue 5 Pages 2966-2983  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT)  
  Abstract We use microkinetic modeling to examine the potential of plasma-catalytic partial oxidation (POX) of CH4 as a promising new approach to produce oxygenates. We study how different plasma species affect POX of CH4 on the Pt(111) surface, and we discuss the associated kinetic and mechanistic changes. We discuss the effect of vibrationally excited CH4 and O2, as well as plasma-generated radicals and stable intermediates. Our results show that vibrational excitation enhances the turnover frequency (TOF) of catalytic CH4 dissociation and has good potential for improving the selectivities toward CH3OH, HCOOH, and C2 hydrocarbons. Nevertheless, when also considering plasma-generated radicals, we find that these species mainly govern the surface chemistry. Additionally, we find that plasma-generated radicals and stable intermediates enhance the TOFs of COx and oxygenates, increase the selectivity toward oxygenates, and make the formation of HCOOH more significant on Pt(111). We also briefly illustrate the potential impact of Eley−Rideal reactions that involve plasma-generated radicals. Finally, we reveal how various radicals affect the catalyst surface chemistry and we link this to the formation of different products. This allows us to make suggestions on how the plasma composition should be altered to improve the formation of desired products.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000619760700017 Publication Date 2021-02-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1932-7447 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.536 Times cited Open Access OpenAccess  
  Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; We thank Tom Butterworth for the interesting discussions regarding the calculation of the vibrational populations of methane and for taking the time to share his thoughts and experiences on the matter. This research is supported by the FWO-SBO project PLASMACATDesign (grant number S001619N). We also acknowledge financial support from the TOP-BOF project of the University of Antwerp and from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were 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 (Department EWI), and the University of Antwerp. Approved Most recent IF: 4.536  
  Call Number PLASMANT @ plasmant @c:irua:175873 Serial 6672  
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