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	Author	Van Turnhout, J.; Aceto, D.; Travert, A.; Bazin, P.; Thibault-Starzyk, F.; Bogaerts, A.; Azzolina-Jury, F.
	Title	Observation of surface species in plasma-catalytic dry reforming of methane in a novel atmospheric pressure dielectric barrier discharge in situ IR cell			Type	A1 Journal article
	Year	2022	Publication	Catalysis Science & Technology	Abbreviated Journal	Catal Sci Technol
	Volume	12	Issue	22	Pages	6676-6686
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We developed a novel in situ (i.e. inside plasma and during operation) IR dielectric barrier discharge cell allowing investigation of plasma catalysis in transmission mode, atmospheric pressure, flow conditions (WHSV similar to 0-50 000 mL g(-1) h(-1)), at relevant discharge voltages (similar to 0-50 kV) and frequencies (similar to 0-5 kHz). We applied it to study the IR-active surface species formed on a SiO2 support and on a 3 wt% Ru/SiO2 catalyst, which can help to reveal the important surface reaction mechanisms during the plasma-catalytic dry reforming of methane (DRM). Moreover, we present a technique for the challenging task of estimating the temperature of a catalyst sample in a plasma-catalytic system in situ and during plasma operation. We found that during the reaction, water is immediately formed at the SiO2 surface, and physisorbed formic acid is formed with a delay. As Ru/SiO2 is subject to greater plasma-induced heating than SiO2 (with a surface temperature increase in the range of 70-120 degrees C, with peaks up to 150 degrees C), we observe lower amounts of physisorbed water on Ru/SiO2, and less physisorbed formic acid formation. Importantly, the formation of surface species on the catalyst sample in our plasma-catalytic setup, as well as the observed conversions and selectivities in plasma conditions, can not be explained by plasma-induced heating of the catalyst surface, but must be attributed to other plasma effects, such as the adsorption of plasma-generated radicals and molecules, or the occurrence of Eley-Rideal reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000865542600001	Publication Date	2022-10-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2044-4753; 2044-4761	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5
	Call Number	UA @ admin @ c:irua:191389			Serial	7185
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	Author	Van Boxem, W.; Van der Paal, J.; Gorbanev, Y.; Vanuytsel, S.; Smits, E.; Dewilde, S.; Bogaerts, A.
	Title	Anti-cancer capacity of plasma-treated PBS: effect of chemical composition on cancer cell cytotoxicity			Type	A1 Journal article
	Year	2017	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	7	Issue	1	Pages	16478
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We evaluate the anti-cancer capacity of plasma-treated PBS (pPBS), by measuring the concentrations of NO2 − and H2O2 in pPBS, treated with a plasma jet, for different values of gas flow rate, gap and plasma treatment time, as well as the effect of pPBS on cancer cell cytotoxicity, for three different glioblastoma cancer cell lines, at exactly the same plasma treatment conditions. Our experiments reveal that pPBS is cytotoxic for all conditions investigated. A small variation in gap between plasma jet and liquid surface (10 mm vs 15 mm) significantly affects the chemical composition of pPBS and its anti-cancer capacity, attributed to the occurrence of discharges onto the liquid. By correlating the effect of gap, gas flow rate and plasma treatment time on the chemical composition and anti-cancer capacity of pPBS, we may conclude that H2O2 is a more important species for the anti-cancer capacity of pPBS than NO2 −. We also used a 0D model, developed for plasma-liquid interactions, to elucidate the most important mechanisms for the generation of H2O2 and NO2 −. Finally, we found that pPBS might be more suitable for practical applications in a clinical setting than (commonly used) plasma-activated media (PAM), because of its higher stability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000416398100028	Publication Date	2017-11-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	40	Open Access	OpenAccess
	Notes	We acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (Grant No. 11U5416N), the Research Council of the University of Antwerp and the European Marie Skłodowska-Curie Individual Fellowship “LTPAM” within Horizon2020 (Grant No. 743151). Finally, we would like to thank P. Attri and A. Privat Maldonado for the valuable discussions.			Approved	Most recent IF: 4.259
	Call Number	PLASMANT @ plasmant @c:irua:147192			Serial	4766
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	Author	Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C.
	Title	Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit			Type	A1 Journal article
	Year	2020	Publication	Acs Catalysis	Abbreviated Journal	Acs Catal
	Volume	10	Issue	12	Pages	6726-6734
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the inﬂuence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to aﬀect transformations at conditions inaccessible through thermal routes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000543663800015	Publication Date	2020-06-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2155-5435	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.9	Times cited		Open Access
	Notes	University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Oﬃce of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Oﬃce of Scientiﬁc Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diﬀractometer and the transmission electron microscope, respectively.			Approved	Most recent IF: 12.9; 2020 IF: 10.614
	Call Number	PLASMANT @ plasmant @c:irua:170713			Serial	6405
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	Author	Kelly, S.; Mercer, E.; Gorbanev, Y.; Fedirchyk, I.; Verheyen, C.; Werner, K.; Pullumbi, P.; Cowley, A.; Bogaerts, A.
	Title	Plasma-based conversion of martian atmosphere into life-sustaining chemicals: The benefits of utilizing martian ambient pressure			Type	A1 Journal article
	Year	2024	Publication	Journal of CO2 utilization	Abbreviated Journal	Journal of CO2 Utilization
	Volume	80	Issue		Pages	102668
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We explored the potential of plasma-based In-Situ Resource Utilization (ISRU) for Mars through the conversion of Martian atmosphere (~96% CO2, 2% N2, and 2% Ar) into life-sustaining chemicals. As the Martian surface pressure is about 1% of the Earth’s surface pressure, it is an ideal environment for plasma-based gas conversion using microwave reactors. At 1000 W and 10 Ln/min (normal liters per minute), we produced ~76 g/h of O2 and ~3 g/h of NOx using a 2.45 GHz waveguided reactor at 25 mbar, which is ~3.5 times Mars ambient pressure. The energy cost required to produce O2 was ~0.013 kWh/g, which is very promising compared to recently concluded MOXIE experiments on the Mars surface. This marks a crucial step towards realizing the extension of human exploration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001156084300001	Publication Date	2024-01-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	7.7	Times cited		Open Access	Not_Open_Access
	Notes	We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp.			Approved	Most recent IF: 7.7; 2024 IF: 4.292
	Call Number	PLASMANT @ plasmant @c:irua:202389			Serial	8986
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	Author	Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A.
	Title	Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma			Type	A1 Journal article
	Year	2022	Publication	Chem	Abbreviated Journal	Chem
	Volume	8	Issue	10	Pages	2797-2816
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We explorethepotentialofmicrowave(MW)-plasma-based in situ utilizationoftheMartianatmospherewithafocusonthenovelpos- sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen- ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse- verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation facilitatesthefixationoftheN2 fractionviaoxidationtoNOx. PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and 1.25g/h,respectively,arerecordedwithcorrespondingenergy costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2 productionratesare 30 timeshigherthanthosedemonstrated by MOXIE,whiletheNOx production raterepresentsan 7% fixa- tionoftheN2 fraction presentintheMartian atmosphere.MW- plasma-basedconversionthereforeshowsgreatpotentialasan in situ resourceutilization(ISRU)technologyonMarsinthatitsimulta- neouslyfixesN2 and producesO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000875346600005	Publication Date	2022-08-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2451-9294	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	23.5	Times cited		Open Access	OpenAccess
	Notes	the Euro- pean Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen.			Approved	Most recent IF: 23.5
	Call Number	PLASMANT @ plasmant @c:irua:192174			Serial	7243
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	Author	Aghaei, M.; Lindner, H.; Bogaerts, A.
	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		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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	Author	Albrechts, M.; Tsonev, I.; Bogaerts, A.
	Title	Investigation of O atom kinetics in O₂plasma and its afterglow			Type	A1 Journal Article
	Year	2024	Publication	Plasma Sources Science and Technology	Abbreviated Journal	Plasma Sources Sci. Technol.
	Volume	33	Issue	4	Pages	045017
	Keywords	A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001209453500001	Publication Date	2024-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access
	Notes	This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491).			Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:205920			Serial	9125
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	Author	Zheng, J.; Zhang, H.; Lv, J.; Zhang, M.; Wan, J.; Gerrits, N.; Wu, A.; Lan, B.; Wang, W.; Wang, S.; Tu, X.; Bogaerts, A.; Li, X.
	Title	Enhanced NH₃Synthesis from Air in a Plasma Tandem-Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS₂			Type	A1 Journal Article
	Year	2023	Publication	JACS Au	Abbreviated Journal	JACS Au
	Volume	3	Issue	5	Pages	1328-1336
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We have developed a sustainable method to produce NH3 directly from air using a plasma tandem-electrocatalysis system that operates via the N2−NOx−NH3 pathway. To efficiently reduce NO2− to NH3, we propose a novel electrocatalyst consisting of defective N-doped molybdenum sulfide nanosheets on vertical graphene arrays (N-MoS2/VGs). We used a plasma engraving process to form the metallic 1T phase, N doping, and S vacancies in the electrocatalyst simultaneously. Our system exhibited a remarkable NH3 production rate of 7.3 mg h−1 cm−2 at −0.53 V vs RHE, which is almost 100 times higher than the state-of-the-art electrochemical nitrogen reduction reaction and more than double that of other hybrid systems. Moreover, a low energy consumption of only 2.4 MJ molNH3−1 was achieved in this study. Density functional theory calculations revealed that S vacancies and doped N atoms play a dominant role in the selective reduction of NO2− to NH3. This study opens up new avenues for efficient NH3 production using cascade systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000981779300001	Publication Date	2023-05-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2691-3704	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (51976191, 5227060056, 52276214) and the National Key Technologies R&D Program of China (2018YFE0117300). N.G. was financially supported through an NWO Rubicon Grant (019.202EN.012). X.T. acknowl- edges the support of the Engineering and Physical Sciences Research Council (EP/X002713/1).			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:196761			Serial	8792
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	Author	Martens, T.; Mihailova, D.; van Dijk, J.; Bogaerts, A.
	Title	Theoretical characterization of an atmospheric pressure glow discharge used for analytical spectrometry			Type	A1 Journal article
	Year	2009	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	81	Issue	21	Pages	9096-9108
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have investigated the plasma processes in an atmospheric pressure glow discharge (APGD) in He used for analytical spectrometry by means of fluid and Monte Carlo (MC) simulations. Typical results include the potential and electric field distributions in the plasma, the density profiles of the various plasma species throughout the discharge, the mean electron energy, as well as the rates of the various collision processes in the plasma, and the relative importance of the different production and loss rates for the various species. The similarities and differences with low-pressure glow discharges are discussed. The main differences are a very small cathode dark space region and a large positive column as well as the dominant role of molecular ions. Some characteristic features of the APGD, such as the occurrence of the different spatial zones in the discharge, are illustrated, with links to experimental observations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000276191900062	Publication Date	2009-10-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	15	Open Access
	Notes				Approved	Most recent IF: 6.32; 2009 IF: 5.214
	Call Number	UA @ lucian @ c:irua:79554			Serial	3604
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	Author	Biondo, O.; Hughes, A.; van der Steeg, A.; Maerivoet, S.; Loenders, B.; van Rooij, G.; Bogaerts, A.
	Title	Power concentration determined by thermodynamic properties in complex gas mixtures : the case of plasma-based dry reforming of methane			Type	A1 Journal article
	Year	2023	Publication	Plasma sources science and technology	Abbreviated Journal
	Volume	32	Issue	4	Pages	045001-45020
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate discharge contraction in a microwave plasma at sub-atmospheric pressure, operating in CO2 and CO2/CH4 mixtures. The rise of the electron number density with plasma contraction intensifies the gas heating in the core of the plasma. This, in turn, initiates fast core-periphery transport and defines the rate of thermal chemistry over plasma chemistry. In this context, power concentration describes the overall mechanism including plasma contraction and chemical kinetics. In a complex chemistry such as dry reforming of methane, transport of reactive species is essential to define the performance of the reactor and achieve the desired outputs. Thus, we couple experimental observations and thermodynamic calculations for model validation and understanding of reactor performance. Adding CH4 alters the thermodynamic properties of the mixture, especially the reactive component of the heat conductivity. The increase in reactive heat conductivity increases the pressure at which plasma contraction occurs, because higher rates of gas heating are required to reach the same temperature. In addition, we suggest that the predominance of heat conduction over convection is a key condition to observe the effect of heat conductivity on gas temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000963579500001	Publication Date	2023-03-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.8; 2023 IF: 3.302
	Call Number	UA @ admin @ c:irua:196044			Serial	8397
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	Author	Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A.
	Title	Atmospheric pressure glow discharge for CO₂ conversion : model-based exploration of the optimum reactor configuration			Type	A1 Journal article
	Year	2019	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	362	Issue	362	Pages	830-841
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457863500084	Publication Date	2019-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947; 1873-3212	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	4	Open Access	Not_Open_Access: Available from 15.10.2019
	Notes				Approved	Most recent IF: 6.216
	Call Number	UA @ admin @ c:irua:157459			Serial	5269
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions			Type	A1 Journal article
	Year	2013	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	5	Issue	16	Pages	7250-7255
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000322315600019	Publication Date	2013-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 7.367; 2013 IF: 6.739
	Call Number	UA @ lucian @ c:irua:109249			Serial	1264
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	Author	Gao, M.; Zhang, Y.; Wang, H.; Guo, B.; Zhang, Q.; Bogaerts, A.
	Title	Mode Transition of Filaments in Packed-Bed Dielectric Barrier Discharges			Type	A1 Journal article
	Year	2018	Publication	Catalysts	Abbreviated Journal	Catalysts
	Volume	8	Issue	6	Pages	248
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigated the mode transition from volume to surface discharge in a packed bed dielectric barrier discharge reactor by a two-dimensional particle-in-cell/Monte Carlo collision method. The calculations are performed at atmospheric pressure for various driving voltages and for gas mixtures with different N2 and O2 compositions. Our results reveal that both a change of the driving voltage and gas mixture can induce mode transition. Upon increasing voltage, a mode transition from hybrid (volume+surface) discharge to pure surface discharge occurs, because the charged species can escape much more easily to the beads and charge the bead surface due to the strong electric field at high driving voltage. This significant surface charging will further enhance the tangential component of the electric field along the dielectric bead surface, yielding surface ionization waves (SIWs). The SIWs will give rise to a high concentration of reactive species on the surface, and thus possibly enhance the surface activity of the beads, which might be of interest for plasma catalysis. Indeed, electron impact excitation and ionization mainly take place near the bead surface. In addition, the propagation speed of SIWs becomes faster with increasing N2 content in the gas mixture, and slower with increasing O2 content, due to the loss of electrons by attachment to O2 molecules. Indeed, the negative O-2 ion density produced by electron impact attachment is much higher than the electron and positive O+2 ion density. The different ionization rates between N2 and O2 gases will create different amounts of electrons and ions on the dielectric bead surface, which might also have effects in plasma catalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000436128600027	Publication Date	2018-06-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-4344	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.082	Times cited	7	Open Access	OpenAccess
	Notes	The authors are very grateful to Wei Jiang for the useful discussions on the particle-incell/ Monte-Carlo collision model.			Approved	Most recent IF: 3.082
	Call Number	PLASMANT @ plasmant @c:irua:152171			Serial	4991
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	Author	Yusupov, M.; Lackmann, J.-W.; Razzokov, J.; Kumar, S.; Stapelmann, K.; Bogaerts, A.
	Title	Impact of plasma oxidation on structural features of human epidermal growth factor			Type	A1 Journal article
	Year	2018	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	15	Issue	8	Pages	1800022
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We perform computer simulations supported by experiments to investigate the oxidation of an important signaling protein, that is, human epidermal growth factor (hEGF), caused by cold atmospheric plasma (CAP) treatment. Specifically, we study the conformational changes of hEGF with different degrees of oxidation, to mimic short and long CAP treatment times. Our results indicate that the oxidized structures become more flexible, due to their conformational changes and breakage of the disulfide bonds, especially at higher oxidation degrees. MM/GBSA calculations reveal that an increasing oxidation level leads to a lower binding free energy of hEGF with its receptor. These results help to understand the fundamentals of the use of CAP for wound healing versus cancer treatment at short and longer treatment times.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000441895700004	Publication Date	2018-05-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	7	Open Access	Not_Open_Access
	Notes	Fonds Wetenschappelijk Onderzoek, 1200216N ; Bundesministerium für Bildung und Forschung, 03Z22DN12 ;			Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @c:irua:152815			Serial	5008
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	Author	Razzokov, J.; Yusupov, M.; Vanuytsel, S.; Neyts, E.C.; Bogaerts, A.
	Title	Phosphatidylserine flip-flop induced by oxidation of the plasma membrane: a better insight by atomic scale modeling			Type	A1 Journal article
	Year	2017	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	14	Issue	10	Pages	1700013
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We perform molecular dynamics simulations to study the flip-flop motion of phosphatidylserine (PS) across the plasma membrane upon increasing oxidation degree of the membrane. Our computational results show that an increase of the oxidation degree in the lipids leads to a decrease of the free energy barrier for translocation of PS through the membrane. In other words, oxidation of the lipids facilitates PS flip-flop motion across the membrane, because in native phospholipid bilayers this is only a “rare event” due to the high energy barriers for the translocation of PS. The present study provides an atomic-scale insight into the mechanisms of the PS flip-flop upon oxidation of lipids, as produced for example by cold atmospheric plasma, in living cells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000413045800010	Publication Date	2017-04-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	9	Open Access	Not_Open_Access
	Notes	Fonds Wetenschappelijk Onderzoek, 1200216N ;			Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @c:irua:149567			Serial	4910
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	Author	Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
	Title	Effect of oxidative stress on cystine transportation by xC‾ antiporter			Type	A1 Journal article
	Year	2019	Publication	Archives of biochemistry and biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	674	Issue		Pages	108114
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We performed computer simulations to investigate the eﬀect of oxidation on the extracellular cystine (CYC) uptake by the xC− antiporter. The latter is important for killing of cancer cells. Speciﬁcally, applying molecular dynamics (MD) simulations we studied the transport of CYC across xCT, i.e., the light subunit of the xC− antiporter, in charge of bidirectional transport of CYC and glutamate. We considered the outward facing (OF) conﬁguration of xCT, and to study the eﬀect of oxidation, we modiﬁed the Cys327 residue, located in the vicinity of the extracellular milieu, to cysteic acid (CYO327). Our computational results showed that oxidation of Cys327 results in a free energy barrier for CYC translocation, thereby blocking the access of CYC to the substrate binding site of the OF system. The formation of the energy barrier was found to be due to the conformational changes in the channel. Analysis of the MD trajectories revealed that the reorganization of the side chains of the Tyr244 and CYO327 residues play a critical role in the OF channel blocking. Indeed, the calculated distance between Tyr244 and either Cys327 or CYO327 showed a narrowing of the channel after oxidation. The obtained free energy barrier for CYC translocation was found to be 33.9kJmol−1, indicating that oxidation of Cys327, by e.g., cold atmospheric plasma, is more eﬀective in inhibiting the xC− antiporter than in the mutation of this amino acid to Ala (yielding a barrier of 32.4kJmol−1). The inhibition of the xC− antiporter may lead to Cys starvation in some cancer cells, eventually resulting in cancer cell death.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000525439700011	Publication Date	2019-09-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.165	Times cited		Open Access
	Notes	Ministry of Science, Research and Technology of Iran; University of Antwerp; Research Foundation − Flanders, 1200219N ; Universiteit Antwerpen; Hercules Foundation; Flemish Government; UA; M. G. acknowledges funding from the Ministry of Science, Research and Technology of Iran and from the University of Antwerp in Belgium. M. Y. gratefully acknowledges ﬁnancial support from the Research Foundation − Flanders (FWO), grant number 1200219N. 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. Finally, we thank A. S. Mashayekh Esfehan and A. Mohseni for their important comments on the manuscript.			Approved	Most recent IF: 3.165
	Call Number	PLASMANT @ plasmant @c:irua:163474			Serial	5372
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	Author	Van der Paal, J.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.
	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		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
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	Author	Sun, S.R.; Kolev, S.; Wang, H.X.; Bogaerts, A.
	Title	Coupled gas flow-plasma model for a gliding arc: investigations of the back-breakdown phenomenon and its effect on the gliding arc characteristics			Type	A1 Journal article
	Year	2017	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	26	Issue	26	Pages	015003
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a 3D and 2D Cartesian quasi-neutral plasma model for a low current argon gliding arc discharge, including strong interactions between the gas flow and arc plasma column. The 3D model is applied only for a short time of 0.2 ms due to its huge computational cost. It mainly serves to verify the reliability of the 2D model. As the results in 2D compare well with those in 3D, they can be used for a better understanding of the gliding arc basic characteristics. More specifically, we investigate the back-breakdown phenomenon induced by an artificially controlled plasma channel, and we discuss its effect on the gliding arc characteristics. The back-breakdown phenomenon, or backward-jump motion of the arc, as observed in the experiments, results in a drop of the gas temperature, as well as in a delay of the arc velocity with respect to the gas flow velocity, allowing more gas to pass through the arc, and thus increasing the efficiency of the gliding arc for gas treatment applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000419253000001	Publication Date	2016-11-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	9	Open Access	OpenAccess
	Notes	This work is financially supported by the Methusalem financing, by the Fund for Scientific Research Flanders (FWO) and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). 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 Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. This work was also supported by the National Natural Science Foundation of China (Grant Nos. 11275021, 11575019). S R Sun thanks the financial support from the China Scholarship Council.			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @ c:irua:138993			Serial	4337
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	Author	Snoeckx, R.; Setareh, M.; Aerts, R.; Simon, P.; Maghari, A.; Bogaerts, A.
	Title	Influence of N₂ concentration in a CH₄/N₂ dielectric barrier discharge used for CH₄ conversion into H₂			Type	A1 Journal article
	Year	2013	Publication	International journal of hydrogen energy	Abbreviated Journal	Int J Hydrogen Energ
	Volume	38	Issue	36	Pages	16098-16120
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000327904500027	Publication Date	2013-10-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0360-3199;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.582	Times cited	40	Open Access
	Notes				Approved	Most recent IF: 3.582; 2013 IF: 2.930
	Call Number	UA @ lucian @ c:irua:111372			Serial	1642
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	Author	Snoeckx, R.; Aerts, R.; Tu, X.; Bogaerts, A.
	Title	Plasma-based dry reforming : a computational study ranging from the nanoseconds to seconds time scale			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	10	Pages	4957-4970
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a computational study for the conversion of CH4 and CO2 into value-added chemicals, i.e., the so-called dry reforming of methane, in a dielectric barrier discharge reactor. A zero-dimensional chemical kinetics model is applied to study the plasma chemistry in a 1:1 CH4/CO2 mixture. The calculations are first performed for one microdischarge pulse and its afterglow, to study in detail the chemical pathways of the conversion. Subsequently, long time-scale simulations are carried out, corresponding to real residence times in the plasma, assuming a large number of consecutive microdischarge pulses, to mimic the conditions of the filamentary discharge regime in a dielectric barrier discharge (DBD) reactor. The conversion of CH4 and CO2 as well as the selectivity of the formed products and the energy cost and energy efficiency of the process are calculated and compared to experiments for a range of different powers and gas flows, and reasonable agreement is reached.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000316308400010	Publication Date	2013-02-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	118	Open Access
	Notes				Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:106516			Serial	2628
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	Author	Wanten, B.; Maerivoet, S.; Vantomme, C.; Slaets, J.; Trenchev, G.; Bogaerts, A.
	Title	Dry reforming of methane in an atmospheric pressure glow discharge: Confining the plasma to expand the performance			Type	A1 Journal article
	Year	2022	Publication	Journal Of Co2 Utilization	Abbreviated Journal	J Co2 Util
	Volume	56	Issue		Pages	101869
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a confined atmospheric pressure glow discharge plasma reactor, with very good performance towards dry reforming of methane, i.e., CO2 and CH4 conversion of 64 % and 94 %, respectively, at an energy cost of 3.5–4 eV/molecule (or 14–16 kJ/L). This excellent performance is among the best reported up to now for all types of plasma reactors in literature, and is due to the confinement of the plasma, which maximizes the fraction of gas passing through the active plasma region. The main product formed is syngas, with H2O and C2H2 as byproducts. We developed a quasi-1D chemical kinetics model, showing good agreement with the experimental results, which provides a thorough insight in the reaction pathways underlying the conversion of CO2 and CH4 and the formation of the different products.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000740230000002	Publication Date	2021-12-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2212-9820	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.7	Times cited		Open Access	OpenAccess
	Notes	Vlaamse regering; European Research Council, 810182 ; Herculesstichting; European Research Council; Horizon 2020 Framework Programme; Universiteit Antwerpen; 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), and through long-term structural funding (Methusalem). 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. Finally, we thank T. Kenis, J. Van den Hoek, and T. Breugelmans from the University of Antwerp, for per forming the liquid analysis.			Approved	Most recent IF: 7.7
	Call Number	PLASMANT @ plasmant @c:irua:185163			Serial	6899
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	Author	Kozák, T.; Bogaerts, A.
	Title	Splitting of CO₂ by vibrational excitation in non-equilibrium plasmas : a reaction kinetics model			Type	A1 Journal article
	Year	2014	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	23	Issue	4	Pages	045004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a zero-dimensional kinetic model of CO2 splitting in non-equilibrium plasmas. The model includes a description of the CO2 vibrational kinetics (25 vibrational levels up to the dissociation limit of the molecule), taking into account state-specific VT and VV relaxation reactions and the effect of vibrational excitation on other chemical reactions. The model is applied to study the reaction kinetics of CO2 splitting in an atmospheric-pressure dielectric barrier discharge (DBD) and in a moderate-pressure microwave discharge. The model results are in qualitative agreement with published experimental works. We show that the CO2 conversion and its energy efficiency are very different in these two types of discharges, which reflects the important dissociation mechanisms involved. In the microwave discharge, excitation of the vibrational levels promotes efficient dissociation when the specific energy input is higher than a critical value (2.0 eV/molecule under the conditions examined). The calculated energy efficiency of the process has a maximum of 23%. In the DBD, vibrationally excited levels do not contribute significantly to the dissociation of CO2 and the calculated energy efficiency of the process is much lower (5%).
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000345761500014	Publication Date	2014-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	170	Open Access
	Notes				Approved	Most recent IF: 3.302; 2014 IF: 3.591
	Call Number	UA @ lucian @ c:irua:117398			Serial	3108
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	Author	Morais, E.; Delikonstantis, E.; Scapinello, M.; Smith, G.; Stefanidis, G.D.; Bogaerts, A.
	Title	Methane coupling in nanosecond pulsed plasmas: Correlation between temperature and pressure and effects on product selectivity			Type	A1 Journal article
	Year	2023	Publication	Chemical engineering journal	Abbreviated Journal
	Volume	462	Issue		Pages	142227
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a zero-dimensional kinetic model to characterise specifically the gas-phase dynamics of methane conversion in a nanosecond pulsed discharge (NPD) plasma reactor. The model includes a systematic approach to capture the nanoscale power discharges and the rapid ensuing changes in electric field, gas and electron temperature, as well as species densities. The effects of gas temperature and reactor pressure on gas conversion and product selectivity are extensively investigated and validated against experimental work. We discuss the important reaction pathways and provide an analysis of the dynamics of the heating and cooling mechanisms. H radicals are found to be the most populous plasma species and they participate in hydrogenation and dehydrogenation reactions, which are the dominant recombination reactions leading to C2H4 and C2H2 as main products (depending on the pressure).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000983631500001	Publication Date	2023-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	15.1	Times cited		Open Access	OpenAccess
	Notes	We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power-to-Olefins” (P2O; HBC.2020.2620).			Approved	Most recent IF: 15.1; 2023 IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:195881			Serial	7246
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	Author	van ‘t Veer, K.; Reniers, F.; Bogaerts, A.
	Title	Zero-dimensional modeling of unpacked and packed bed dielectric barrier discharges: the role of vibrational kinetics in ammonia synthesis			Type	A1 Journal article
	Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	29	Issue	4	Pages	045020
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a zero-dimensional plasma kinetics model, including both surface and gas phase kinetics, to determine the role of vibrationally excited states in plasma-catalytic ammonia synthesis. We defined a new method to systematically capture the conditions of dielectric barrier discharges (DBDs), including those found in packed bed DBDs. We included the spatial and temporal nature of such discharges by special consideration of the number of micro-discharges in the model. We introduce a parameter that assigns only a part of the plasma power to the microdischarges, to scale the model conditions from filamentary to uniform plasma. Because of the spatial and temporal behaviour of the micro-discharges, not all micro-discharges occurring in the plasma reactor during a certain gas residence time are affecting the molecules. The fraction of power considered in the model ranges from 0.005 %, for filamentary plasma, to 100 %, for uniform plasma. If vibrational excitation is included in the plasma chemistry, these different conditions, however, yield an ammonia density that is only varying within one order of magnitude. At only 0.05 % of the power put into the uniform plasma component, a model neglecting vibrational excitation clearly does not result in adequate amounts of ammonia. Thus, our new model, which accounts for the concept in which not all the power is deposited by the micro-discharges, but some part may also be distributed in between them, suggests that vibrational kinetic processes are really important in (packed bed) DBDs. Indeed, vibrational excitation takes place in both the uniform plasma between the micro-discharges and in the strong micro-discharges, and is responsible for an increased N2 dissociation rate. This is shown here for plasma-catalytic ammonia synthesis, but might also be valid for other gas conversion applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000570241500001	Publication Date	2020-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1361-6595	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.8	Times cited		Open Access
	Notes	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. The authors would also like to thank Dr. Fatme Jardali for the discussions on plasma kinetic modelling and Dr. Jungmi Hong and Dr. Anthony B. Murphy for their aid in the calculation of the diffusion coefficients.			Approved	Most recent IF: 3.8; 2020 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:168097			Serial	6359
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	Author	Bal, K.M.; Bogaerts, A.; Neyts, E.C.
	Title	Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium			Type	A1 Journal article
	Year	2020	Publication	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
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	Author	Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
	Title	Modeling PECVD growth of nanostructured carbon materials			Type	A1 Journal article
	Year	2009	Publication	High temperature material processes	Abbreviated Journal	High Temp Mater P-Us
	Volume	13	Issue	3/4	Pages	399-412
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. 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. The film growth results are in correspondence with the experiment. 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		Editor
	Language		Wos	000274202300012	Publication Date	2010-02-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1093-3611;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:80991			Serial	2138
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	Author	Li, K.; Liu, J.-L.; Li, X.-S.; Lian, H.-Y.; Zhu, X.; Bogaerts, A.; Zhu, A.-M.
	Title	Novel power-to-syngas concept for plasma catalytic reforming coupled with water electrolysis			Type	A1 Journal article
	Year	2018	Publication	Chemical engineering journal	Abbreviated Journal	Chem Eng J
	Volume	353	Issue		Pages	297-304
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We propose a novel Power to Synthesis Gas (P2SG) approach, composed of two high-efficiency and renewable electricity-driven units, i.e., plasma catalytic reforming (PCR) and water electrolysis (WE), to produce high quality syngas from CH4, CO2 and H2O. As WE technology is already commercial, we mainly focus on the PCR unit, consisting of gliding arc plasma and Ni-based catalyst, for oxidative dry reforming of methane. An energy efficiency of 78.9% and energy cost of 1.0 kWh/Nm3 at a CH4 conversion of 99% and a CO2 conversion of 79% are obtained. Considering an energy efficiency of 80% for WE, the P2SG system yields an overall energy efficiency of 79.3% and energy cost of 1.8 kWh/Nm3. High-quality syngas is produced without the need for posttreatment units, featuring the ideal stoichiometric number of 2, with concentration of 94.6 vol%, and a desired CO2 fraction of 1.9 vol% for methanol synthesis. The PCR unit has the advantage of fast response to adapting to fluctuation of renewable electricity, avoiding local hot spots in the catalyst bed and coking, in contrast to conventional catalytic processes. Moreover, pure O2 from the WE unit is directly utilized by the PCR unit for oxidative dry reforming of methane, and thus, no air separation unit, like in conventional processes, is required. This work demonstrates the viability of the P2SG approach for large-scale energy storage of renewable electricity via electricity-to-fuel conversion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000441527900029	Publication Date	2018-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited	7	Open Access	OpenAccess
	Notes	This project is supported by the National Natural Science Foundation of China (11705019, 11475041), the Fundamental Research Funds for the Central Universities (DUT16QY49, DUT16LK16) and the Fund for Scientific Research Flanders (FWO; grant G.0383.16N).			Approved	Most recent IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:153059			Serial	5049
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	Author	Long, Y.; Wang, X.; Zhang, H.; Wang, K.; Ong, W.-L.; Bogaerts, A.; Li, K.; Lu, C.; Li, X.; Yan, J.; Tu, X.; Zhang, H.
	Title	Plasma chemical looping : unlocking high-efficiency CO₂ conversion to clean CO at mild temperatures			Type	A1 Journal article
	Year	2024	Publication	JACS Au	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We propose a plasma chemical looping CO2 splitting (PCLCS) approach that enables highly efficient CO2 conversion into O-2-free CO at mild temperatures. PCLCS achieves an impressive 84% CO2 conversion and a 1.3 mmol g(-1) CO yield, with no O-2 detected. Crucially, this strategy significantly lowers the temperature required for conventional chemical looping processes from 650 to 1000 degrees C to only 320 degrees C, demonstrating a robust synergy between plasma and the Ce0.7Zr0.3O2 oxygen carrier (OC). Systematic experiments and density functional theory (DFT) calculations unveil the pivotal role of plasma in activating and partially decomposing CO2, yielding a mixture of CO, O-2/O, and electronically/vibrationally excited CO2. Notably, these excited CO2 species then efficiently decompose over the oxygen vacancies of the OCs, with a substantially reduced activation barrier (0.86 eV) compared to ground-state CO2 (1.63 eV), contributing to the synergy. This work offers a promising and energy-efficient pathway for producing O-2-free CO from inert CO2 through the tailored interplay of plasma and OCs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001225139200001	Publication Date	2024-05-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:205970			Serial	9166
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	Author	Meng, S.; Wu, L.; Liu, M.; Cui, Z.; Chen, Q.; Li, S.; Yan, J.; Wang, L.; Wang, X.; Qian, J.; Guo, H.; Niu, J.; Bogaerts, A.; Yi, Y.
	Title	Plasma‐driven<scp>CO₂</scp>hydrogenation to<scp>CH₃OH</scp>over<scp>Fe₂O₃</scp>/<scp>γ‐Al₂O₃</scp>catalyst			Type	A1 Journal Article
	Year	2023	Publication	AIChE Journal	Abbreviated Journal	AIChE Journal
	Volume	69	Issue	10	Pages	e18154
	Keywords	A1 Journal Article; chemisorbed oxygen, CO2 hydrogenation, iron-based catalyst, methanol production, plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We report a plasma‐assisted CO<sub>2</sub>hydrogenation to CH<sub>3</sub>OH over Fe<sub>2</sub>O<sub>3</sub>/γ‐Al<sub>2</sub>O<sub>3</sub>catalysts, achieving 12% CO<sub>2</sub>conversion and 58% CH<sub>3</sub>OH selectivity at a temperature of nearly 80°C atm pressure. We investigated the effect of various supports and loadings of the Fe‐based catalysts, as well as optimized reaction conditions. We characterized catalysts by X‐ray powder diffraction (XRD), hydrogen temperature programmed reduction (H<sub>2</sub>‐TPR), CO<sub>2</sub>and CO temperature programmed desorption (CO<sub>2</sub>/CO‐TPD), high‐resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy (STEM), x‐ray photoelectron spectroscopy (XPS), Mössbauer, and Fourier transform infrared<bold>(</bold>FTIR). The XPS results show that the enhanced CO<sub>2</sub>conversion and CH<sub>3</sub>OH selectivity are attributed to the chemisorbed oxygen species on Fe<sub>2</sub>O<sub>3</sub>/γ‐Al<sub>2</sub>O<sub>3</sub>. Furthermore, the diffuse reflectance infrared Fourier transform spectroscopy (DRIFTs) and TPD results illustrate that the catalysts with stronger CO<sub>2</sub>adsorption capacity exhibit a higher reaction performance.<italic>In situ</italic>DRIFTS gain insight into the specific reaction pathways in the CO<sub>2</sub>/H<sub>2</sub>plasma. This study reveals the role of chemisorbed oxygen species as a key intermediate, and inspires to design highly efficient catalysts and expand the catalytic systems for CO<sub>2</sub>hydrogenation to CH<sub>3</sub>OH.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001022420000001	Publication Date	2023-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0001-1541	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited		Open Access	Not_Open_Access
	Notes	Fundamental Research Funds for the Central Universities, DUT18JC42 ; National Natural Science Foundation of China, 21908016 21978032 ;			Approved	Most recent IF: 3.7; 2023 IF: 2.836
	Call Number	PLASMANT @ plasmant @c:irua:197829			Serial	8959
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	Author	Yusupov, M.; Wende, K.; Kupsch, S.; Neyts, E.C.; Reuter, S.; Bogaerts, A.
	Title	Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments			Type	A1 Journal article
	Year	2017	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	7	Issue	7	Pages	5761
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000405746500072	Publication Date	2017-07-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	27	Open Access	OpenAccess
	Notes	M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216 N. 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. S.R. and S.K. acknowledge funding by the BMBF (FKZ: 03Z2DN12). S.R. acknowledges funding by the Ministry of Education, Science and Culture of the State of Mecklenburg-Vorpommern (AU 15001). The authors thank M. Hammer for the support and discussion in the biophysical studies and J. Van der Paal for the interesting discussions.			Approved	Most recent IF: 4.259
	Call Number	PLASMANT @ plasmant @ c:irua:144627			Serial	4630
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