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	Author	Ndayirinde, C.; Gorbanev, Y.; Ciocarlan, R.-G.; De Meyer, R.; Smets, A.; Vlasov, E.; Bals, S.; Cool, P.; Bogaerts, A.
	Title	Plasma-catalytic ammonia synthesis : packed catalysts act as plasma modifiers			Type	A1 Journal article
	Year	2023	Publication	Catalysis today	Abbreviated Journal
	Volume	419	Issue		Pages	114156-12
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We studied the plasma-catalytic production of NH3 from H2 and N2 in a dielectric barrier discharge plasma reactor using five different Co-based catalysts supported on Al2O3, namely Co/Al2O3, CoCe/Al2O3, CoLa/Al2O3, CoCeLa/Al2O3 and CoCeMg/Al2O3. The catalysts were characterized via several techniques, including SEM-EDX, and their performance was compared. The best performing catalyst was found to be CoLa/Al2O3, but the dif-ferences in NH3 concentration, energy consumption and production rate between the different catalysts were limited under the same conditions (i.e. feed gas, flow rate and ratio, and applied power). At the same time, the plasma properties, such as the plasma power and current profile, varied significantly depending on the catalyst. Taken together, these findings suggest that in the production of NH3 by plasma catalysis, our catalysts act as plasma modifiers, i.e., they change the discharge properties and hence the gas phase plasma chemistry. Importantly, this effect dominates over the direct catalytic effect (as e.g. in thermal catalysis) defined by the chemistry on the catalyst surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000987221300001	Publication Date	2023-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0920-5861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.3	Times cited	3	Open Access	OpenAccess
	Notes	This research was supported 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) and the Methusalem project of the University of Antwerp. We also gratefully acknowledge the NH3-TPD analysis performed by Sander Bossier.			Approved	Most recent IF: 5.3; 2023 IF: 4.636
	Call Number	UA @ admin @ c:irua:197268			Serial	8917
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	Author	Bogaerts, A.; Zhang, Q.-Z.; Zhang, Y.-R.; Van Laer, K.; Wang, W.
	Title	Burning questions of plasma catalysis: Answers by modeling			Type	A1 Journal article
	Year	2019	Publication	Catalysis today	Abbreviated Journal	Catal Today
	Volume	337	Issue		Pages	3-14
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis is promising for various environmental, energy and chemical synthesis applications, but the underlying mechanisms are far from understood. Modeling can help to obtain a better insight in these mechanisms. Some burning questions relate to the plasma behavior inside packed bed reactors and whether plasma can penetrate into catalyst pores. In this paper, we try to provide answers to these questions, by means of both ﬂuid modeling and particle-in-cell/Monte Carlo collision simulations. We present a short overview of recent ﬁndings obtained in our group by means of modeling, i.e., the enhanced electric ﬁeld near the contact points and the streamer propagation through the packing in packed bed reactors, as well as the plasma behavior in catalyst pores, to determine the minimum pore size in which plasma streamers can penetrate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000482179500002	Publication Date	2019-04-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0920-5861	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.636	Times cited	7	Open Access
	Notes	University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc”; “CryoEtch” within Horizon2020, 657304 702604 ;We would like to thank H.-H. Kim for performing experiments to validate the modeling of streamer propagation in packed bed reactors. We acknowledge ﬁnancial support from the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc” and “CryoEtch” within Horizon2020 (Grant Nos. 657304 and 702604).			Approved	Most recent IF: 4.636
	Call Number	PLASMANT @ plasmant @c:irua:161775			Serial	5356
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	Author	Khalilov, U.; Bogaerts, A.; Neyts, E.C.
	Title	Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes			Type	A1 Journal article
	Year	2017	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	118	Issue	118	Pages	452-457
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000401120800053	Publication Date	2017-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	2	Open Access	OpenAccess
	Notes	U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code.			Approved	Most recent IF: 6.337
	Call Number	PLASMANT @ plasmant @ c:irua:141915			Serial	4531
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	Author	Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
	Title	Molecular dynamics simulations of mechanical stress on oxidized membranes			Type	A1 Journal article
	Year	2019	Publication	Biophysical chemistry	Abbreviated Journal	Biophys Chem
	Volume	254	Issue		Pages	106266
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Biomembranes are under constant attack of free radicals that may lead to lipid oxidation in conditions of oxidative stress. The products generated during lipid oxidation are responsible for structural and dynamical changes which may jeopardize the membrane function. For instance, the local rearrangements of oxidized lipid molecules may induce membrane rupture. In this study, we investigated the effects of mechanical stress on oxidized phospholipid bilayers (PLBs). Model bilayers were stretched until pore formation (or poration) using nonequilibrium molecular dynamics simulations. We studied single-component homogeneous membranes composed of lipid oxidation products, as well as two-component heterogeneous membranes with coexisting native and oxidized domains. In homogeneous membranes, the oxidation products with —OH and —OOH groups reduced the areal strain required for pore formation, whereas the oxidation product with ]O group behaved similarly to the native membrane. In heterogeneous membranes composed of oxidized and non-oxidized domains, we tested the hypothesis according to which poration may be facilitated at the domain interface region. However, results were inconclusive due to their large statistical variance and sensitivity to simulation setup parameters. We pointed out important technical issues that need to be considered in future simulations of mechanically-induced poration of heterogeneous membranes. This research is of interest for photodynamic therapy and plasma medicine, because ruptured and intact plasma membranes are experimentally considered hallmarks of necrotic and apoptotic cell death.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000502890900015	Publication Date	2019-09-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0301-4622	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.402	Times cited		Open Access
	Notes	São Paulo Research Foundation, 2012/50680-5 ; National Counsel of Technological and Scientific Development, 459270/2014-1 ; We are thankful for the financial support received from the São Paulo Research Foundation (FAPESP) (grant no. 2012/50680-5) and from the National Counsel of Technological and Scientific Development (CNPq) (grant no. 459270/2014-1). MCO acknowledges UFABC for the Master's scholarship granted.			Approved	Most recent IF: 2.402
	Call Number	PLASMANT @ plasmant @c:irua:163477			Serial	5374
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	Author	Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A.
	Title	Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes			Type	A1 Journal article
	Year	2017	Publication	Biochimica et biophysica acta : G : general subjects	Abbreviated Journal	Bba-Gen Subjects
	Volume	1861	Issue	1861	Pages	839-847
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability. Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane. Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage. General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play.
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	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000397366200012	Publication Date	2017-01-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-4165	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.702	Times cited		Open Access	OpenAccess
	Notes	This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out 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 Flem			Approved	Most recent IF: 4.702
	Call Number	PLASMANT @ plasmant @ c:irua:140095			Serial	4413
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	Author	Wang, J.; Zhang, K.; Mertens, M.; Bogaerts, A.; Meynen, V.
	Title	Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance			Type	A1 Journal Article
	Year	2023	Publication	APPLIED CATALYSIS B-ENVIRONMENTAL	Abbreviated Journal
	Volume	337	Issue		Pages	122977
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	This study presents new insights on the effect of (sub)micrometer particle sized materials in plasma-based CO2- CH4 reforming by investigating the performance of SiO2 spheres (with/without supported metal) of varying particle sizes. (Sub)micron particles synthesized through the St¨ober method were used instead of (sub)millimeter particles employed in previous studies. Increasing particle size (from 120 nm to 2390 nm) was found to first increase and then decrease conversion and energy yield, with optimal performance achieved using 740 nm 5 wt% Ni loaded SiO2, which improved CO2 and CH4 conversion, and energy yield to 44%, 55%, and 0.271 mmol/kJ, respectively, compared to 20%, 27%, and 0.116 mmol/kJ in an empty reactor at the same flow rate. This is the first to achieve significant performance improvement in a fully packed reactor, highlighting the importance of selecting a suitable particle size. The findings can offer guidance towards rational design of catalysts for plasmabased reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001056527600001	Publication Date	2023-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	22.1	Times cited		Open Access	Not_Open_Access
	Notes	This work is supported by the China Scholarship Council (No. 201806060123); and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484).			Approved	Most recent IF: 22.1; 2023 IF: 9.446
	Call Number	PLASMANT @ plasmant @c:irua:196955			Serial	8797
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	Author	Wang, J.; Zhang, K.; Mertens, M.; Bogaerts, A.; Meynen, V.
	Title	Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance			Type	A1 Journal Article
	Year	2023	Publication	APPLIED CATALYSIS B-ENVIRONMENTAL	Abbreviated Journal
	Volume	337	Issue		Pages	122977
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	This study presents new insights on the effect of (sub)micrometer particle sized materials in plasma-based CO2- CH4 reforming by investigating the performance of SiO2 spheres (with/without supported metal) of varying particle sizes. (Sub)micron particles synthesized through the St¨ober method were used instead of (sub)millimeter particles employed in previous studies. Increasing particle size (from 120 nm to 2390 nm) was found to first increase and then decrease conversion and energy yield, with optimal performance achieved using 740 nm 5 wt% Ni loaded SiO2, which improved CO2 and CH4 conversion, and energy yield to 44%, 55%, and 0.271 mmol/kJ, respectively, compared to 20%, 27%, and 0.116 mmol/kJ in an empty reactor at the same flow rate. This is the first to achieve significant performance improvement in a fully packed reactor, highlighting the importance of selecting a suitable particle size. The findings can offer guidance towards rational design of catalysts for plasmabased reactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001056527600001	Publication Date	2023-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	22.1	Times cited		Open Access	Not_Open_Access
	Notes	This work is supported by the China Scholarship Council (No. 201806060123); and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484).			Approved	Most recent IF: 22.1; 2023 IF: 9.446
	Call Number	PLASMANT @ plasmant @c:irua:196955			Serial	8798
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	Author	Yi, Y.; Li, S.; Cui, Z.; Hao, Y.; Zhang, Y.; Wang, L.; Liu, P.; Tu, X.; Xu, X.; Guo, H.; Bogaerts, A.
	Title	Selective oxidation of CH4 to CH3OH through plasma catalysis: Insights from catalyst characterization and chemical kinetics modelling			Type	A1 Journal Article;Methane conversion
	Year	2021	Publication	Applied Catalysis B-Environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	296	Issue		Pages	120384
	Keywords	A1 Journal Article;Methane conversion; Plasma catalysis; Selective oxidation; Methanol synthesis; Plasma chemistry; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	The selective oxidation of methane to methanol (SOMTM) by molecular oxygen is a holy grail in catalytic chemistry and remains a challenge in chemical industry. We perform SOMTM in a CH4/O2 plasma, at low temperature and atmospheric pressure, promoted by Ni-based catalysts, reaching 81 % liquid oxygenates selectivity and 50 % CH3OH selectivity, with an excellent catalytic stability. Chemical kinetics modelling shows that CH3OH in the plasma is mainly produced through radical reactions, i.e., CH4 + O(1D) → CH3O + H, followed by CH3O + H + M→ CH3OH + M and CH3O + HCO → CH3OH + CO. The catalyst characterization shows that the improved production of CH3OH is attributed to abundant chemisorbed oxygen species, originating from highly dispersed NiO phase with strong oxide support interaction with γ-Al2O3, which are capable of promoting CH3OH formation through E-R reactions and activating H2O molecules to facilitate CH3OH desorption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000706860000003	Publication Date	2021-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited		Open Access	OpenAccess
	Notes	National Natural Science Foundation of China; PetroChina Innovation Foundation; We acknowledge financial support from the PetroChina Innovation Foundation [grant ID: 2018D-5007-0501], the Young Star Project of Dalian Science and Technology Bureau [grant ID: 2019RQ042], the National Natural Science Foundation of China [grant ID: 21503032] and the TOP research project of the Research Fund of the University of Antwerp [grant ID: 32249].			Approved	Most recent IF: 9.446
	Call Number	PLASMANT @ plasmant @c:irua:178816			Serial	6793
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	Author	Shirazi, M.; Neyts, E.C.; Bogaerts, A.
	Title	DFT study of Ni-catalyzed plasma dry reforming of methane			Type	A1 Journal article
	Year	2017	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	205	Issue	205	Pages	605-614
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393931000063	Publication Date	2017-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	26	Open Access	OpenAccess
	Notes	Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish			Approved	Most recent IF: 9.446
	Call Number	PLASMANT @ plasmant @ c:irua:139514			Serial	4343
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	Author	Zhang, Y.-R.; Van Laer, K.; Neyts, E.C.; Bogaerts, A.
	Title	Can plasma be formed in catalyst pores? A modeling investigation			Type	A1 Journal article
	Year	2016	Publication	Applied catalysis : B : environmental	Abbreviated Journal	Appl Catal B-Environ
	Volume	185	Issue	185	Pages	56-67
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	tWe investigate microdischarge formation inside catalyst pores by a two-dimensional fluid model forvarious pore sizes in the m-range and for various applied voltages. Indeed, this is a poorly understoodphenomenon in plasma catalysis. The calculations are performed for a dielectric barrier discharge inhelium, at atmospheric pressure. The electron and ion densities, electron temperature, electric field andpotential, as well as the electron impact ionization and excitation rate and the densities of excited plasmaspecies, are examined for a better understanding of the characteristics of the plasma inside a pore. Theresults indicate that the pore size and the applied voltage are critical parameters for the formation of amicrodischarge inside a pore. At an applied voltage of 20 kV, our calculations reveal that the ionizationmainly takes place inside the pore, and the electron density shows a significant increase near and inthe pore for pore sizes larger than 200m, whereas the effect of the pore on the total ion density isevident even for 10m pores. When the pore size is fixed at 30m, the presence of the pore has nosignificant influence on the plasma properties at an applied voltage of 2 kV. Upon increasing the voltage,the ionization process is enhanced due to the strong electric field and high electron temperature, andthe ion density shows a remarkable increase near and in the pore for voltages above 10 kV. These resultsindicate that the plasma species can be formed inside pores of structured catalysts (in the m range),and they may interact with the catalyst surface, and affect the plasma catalytic process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000369452000006	Publication Date	2015-12-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0926-3373	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.446	Times cited	75	Open Access
	Notes	This work was supported by the Fund for Scientific ResearchFlanders (FWO) (Grant no. G.0217.14N), the National Natural Sci-ence Foundation of China (Grant no. 11405019), and the ChinaPostdoctoral Science Foundation (Grant no. 2015T80244). Theauthors are very grateful to V. Meynen for the useful discussions oncatalysts. This work was carried out in part using the Turing HPCinfrastructure at the CalcUA core facility of the Universiteit Antwer-pen, a division of the Flemish Supercomputer Center VSC, fundedby the Hercules Foundation, the Flemish Government (departmentEWI) and the University of Antwerp.			Approved	Most recent IF: 9.446
	Call Number	c:irua:129808			Serial	3984
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	Author	Oliveira, M.C.; Cordeiro, R.M.; Bogaerts, A.
	Title	Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study			Type	A1 Journal article
	Year	2023	Publication	Archives of biochemistry and biophysics	Abbreviated Journal
	Volume	746	Issue		Pages	109741-12
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001079100300001	Publication Date	2023-09-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861; 1096-0384	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.9; 2023 IF: 3.165
	Call Number	UA @ admin @ c:irua:200282			Serial	9028
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	Author	Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
	Title	Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study			Type	A1 Journal article
	Year	2022	Publication	Archives Of Biochemistry And Biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	717	Issue		Pages	109136
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000767632000001	Publication Date	2022-01-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access	OpenAccess
	Notes	We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. 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: 3.9
	Call Number	PLASMANT @ plasmant @c:irua:185874			Serial	6905
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	Author	Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
	Title	How do nitrated lipids affect the properties of phospholipid membranes?			Type	A1 Journal article
	Year	2020	Publication	Archives Of Biochemistry And Biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	695	Issue		Pages	108548
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phospholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000594173400010	Publication Date	0000-00-00
	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	3.9	Times cited		Open Access
	Notes	CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computational resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foundation (grant 1200219N) for financial support.			Approved	Most recent IF: 3.9; 2020 IF: 3.165
	Call Number	PLASMANT @ plasmant @c:irua:173861			Serial	6440
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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	Ghasemitarei, M.; Yusupov, M.; Razzokov, J.; Shokri, B.; Bogaerts, A.
	Title	Transport of cystine across xC-antiporter			Type	A1 Journal article
	Year	2019	Publication	Archives of biochemistry and biophysics	Abbreviated Journal	Arch Biochem Biophys
	Volume	664	Issue		Pages	117-126
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Extracellular cystine (CYC) uptake by xC antiporter is important for the cell viability. Especially in cancer cells, the upregulation of xC activity is observed, which protects these cells from intracellular oxidative stress. Hence, inhibition of the CYC uptake may eventually lead to cancer cell death. Up to now, the molecular level mechanism of the CYC uptake by xC antiporter has not been studied in detail. In this study, we applied several different simulation techniques to investigate the transport of CYC through xCT, the light subunit of the xC antiporter, which is responsible for the CYC and glutamate translocation. Specifically, we studied the permeation of CYC across three model systems, i.e., outward facing (OF), occluded (OCC) and inward facing (IF) configurations of xCT. We also investigated the effect of mutation of Cys327 to Ala within xCT, which was also studied experimentally in literature. This allowed us to qualitatively compare our computation results with experimental observations, and thus, to validate our simulations. In summary, our simulations provide a molecular level mechanism of the transport of CYC across the xC antiporter, more specifically, which amino acid residues in the xC antiporter play a key role in the uptake, transport and release of CYC.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461411200014	Publication Date	2019-02-07
	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	3	Open Access	OpenAccess
	Notes	Research Foundation − FlandersResearch Foundation − Flanders (FWO), 1200216N 1200219N ; Hercules FoundationHercules Foundation; Flemish GovernmentFlemish Government (department EWI); UAUA; M. Y. gratefully acknowledges financial support from the Research Foundation − Flanders (FWO), grant numbers 1200216N and 1200219N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (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 @UA @ admin @ c:irua:158571			Serial	5183
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	Author	Wardenier, N.; Gorbanev, Y.; Van Moer, I.; Nikiforov, A.; Van Hulle, S.W.H.; Surmont, P.; Lynen, F.; Leys, C.; Bogaerts, A.; Vanraes, P.
	Title	Removal of alachlor in water by non-thermal plasma: Reactive species and pathways in batch and continuous process			Type	A1 Journal article
	Year	2019	Publication	Water research	Abbreviated Journal	Water Res
	Volume	161	Issue		Pages	549-559
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Pesticides are emerging contaminants frequently detected in the aquatic environment. In this work, a novel approach combining activated carbon adsorption, oxygen plasma treatment and ozonation was studied for the removal of the persistent chlorinated pesticide alachlor. A comparison was made between the removal efﬁciency and energy consumption for two different reactor operation modes: batchrecirculation and single-pass mode. The kinetics study revealed that the insufﬁcient removal of alachlor by adsorption was signiﬁcantly improved in terms of degradation efﬁciency and energy consumption when combined with the plasma treatment. The best efﬁciency (ca. 80% removal with an energy cost of 19.4 kWh mÀ3) was found for the single-pass operational mode of the reactor. In the batch-recirculating process, a complete elimination of alachlor by plasma treatment was observed after 30 min of treatment. Analysis of the reactive species induced by plasma in aqueous solutions showed that the decomposition of alachlor mainly occurred through a radical oxidation mechanism, with a minor contribution of long-living oxidants (O3, H2O2). Investigation of the alachlor oxidation pathways revealed six different oxidation mechanisms, including the loss of aromaticity which was never before reported for plasma-assisted degradation of aromatic pesticides. It was revealed that the removal rate and energy cost could be further improved with more than 50% by additional O3 gas bubbling in the solution reservoir.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000475999400054	Publication Date	2019-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0043-1354	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.942	Times cited	2	Open Access
	Notes	PlasmaTex project IWT, 1408/2 ; the European Marie Sklodowska-Curie Individual Fellowship within Horizon2020, 743151 ; Flemish Knowledge Centre Water; This work was ﬁnancially supported by the PlasmaTex project IWT 1408/2 and the European Marie Sklodowska-Curie Individual Fellowship within Horizon2020 (‘LTPAM’, grant no. 743151). This research was initiated within the LED H2O project which is ﬁnancially supported by the Flemish Knowledge Centre Water (Vlakwa).			Approved	Most recent IF: 6.942
	Call Number	PLASMANT @ plasmant @c:irua:161173			Serial	5288
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	Author	Sun, S.R.; Wang, H.X.; Mei, D.H.; Tu, X.; Bogaerts, A.
	Title	CO2 conversion in a gliding arc plasma: Performance improvement based on chemical reaction modeling			Type	A1 Journal article
	Year	2017	Publication	Journal of CO2 utilization	Abbreviated Journal	J Co2 Util
	Volume	17	Issue	17	Pages	220-234
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	CO2 conversion into value-added chemicals is gaining increasing interest in recent years, and a gliding arc plasma has great potential for this purpose, because of its high energy efficiency. In this study, a chemical reaction kinetics model is presented to study the CO2 splitting in a gliding arc discharge. The calculated conversion and energy efficiency are in good agreement with experimental data in a range of different operating conditions. Therefore, this reaction kinetics model can be used to elucidate the dominant chemical reactions contributing to CO2 destruction and formation. Based on this reaction pathway analysis, the restricting factors for CO2 conversion are figured out, i.e., the reverse reactions and the small treated gas fraction. This allows us to propose some solutions in order to improve the CO2 conversion, such as decreasing the gas temperature, by using a high frequency discharge, or increasing the power density, by using a micro-scale gliding arc reactor, or by removing the reverse reactions, which could be realized in practice by adding possible scavengers for O atoms, such as CH4. Finally, we compare our results with other types of plasmas in terms of conversion and energy efficiency, and the results illustrate that gliding arc discharges are indeed quite promising for CO2 conversion, certainly when keeping in mind the possible solutions for further performance improvement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000393928500023	Publication Date	2016-12-28
	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	4.292	Times cited	41	Open Access	Not_Open_Access
	Notes	We acknowledge financial support from the IAP/7 (Inter- university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO) and the Fund for Scientific Research Flanders (FWO; Grant no. G.0383.16N). 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 Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. This work is also supported by National Natural Science Foundation of China (grant nos. 11275021, 11575019). S R Sun thanks the financial support from the China Scholarship Council (CSC).			Approved	Most recent IF: 4.292
	Call Number	PLASMANT @ plasmant @ c:irua:138986			Serial	4332
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	Author	Deben, C.; Cardenas De La Hoz, E.; Le Compte, M.; Van Schil, P.; Hendriks, J.M.H.; Lauwers, P.; Yogeswaran, S.K.; Lardon, F.; Pauwels, P.; van Laere, S.; Bogaerts, A.; Smits, E.; Vanlanduit, S.; Lin, A.
	Title	OrBITS : label-free and time-lapse monitoring of patient derived organoids for advanced drug screening			Type	A1 Journal article
	Year	2022	Publication	Cellular Oncology (2211-3428)	Abbreviated Journal	Cell Oncol
	Volume		Issue		Pages	1-16
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Center for Oncological Research (CORE)
	Abstract	Background Patient-derived organoids are invaluable for fundamental and translational cancer research and holds great promise for personalized medicine. However, the shortage of available analysis methods, which are often single-time point, severely impede the potential and routine use of organoids for basic research, clinical practise, and pharmaceutical and industrial applications. Methods Here, we developed a high-throughput compatible and automated live-cell image analysis software that allows for kinetic monitoring of organoids, named Organoid Brightfield Identification-based Therapy Screening (OrBITS), by combining computer vision with a convolutional network machine learning approach. The OrBITS deep learning analysis approach was validated against current standard assays for kinetic imaging and automated analysis of organoids. A drug screen of standard-of-care lung and pancreatic cancer treatments was also performed with the OrBITS platform and compared to the gold standard, CellTiter-Glo 3D assay. Finally, the optimal parameters and drug response metrics were identified to improve patient stratification. Results OrBITS allowed for the detection and tracking of organoids in routine extracellular matrix domes, advanced Gri3D (R)-96 well plates, and high-throughput 384-well microplates, solely based on brightfield imaging. The obtained organoid Count, Mean Area, and Total Area had a strong correlation with the nuclear staining, Hoechst, following pairwise comparison over a broad range of sizes. By incorporating a fluorescent cell death marker, infra-well normalization for organoid death could be achieved, which was tested with a 10-point titration of cisplatin and validated against the current gold standard ATP-assay, CellTiter-Glo 3D. Using this approach with OrBITS, screening of chemotherapeutics and targeted therapies revealed further insight into the mechanistic action of the drugs, a feature not achievable with the CellTiter-Glo 3D assay. Finally, we advise the use of the growth rate-based normalised drug response metric to improve accuracy and consistency of organoid drug response quantification. Conclusion Our findings validate that OrBITS, as a scalable, automated live-cell image analysis software, would facilitate the use of patient-derived organoids for drug development and therapy screening. The developed wet-lab workflow and software also has broad application potential, from providing a launching point for further brightfield-based assay development to be used for fundamental research, to guiding clinical decisions for personalized medicine.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000898426100001	Publication Date	2022-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2211-3428; 2211-3436	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.6
	Call Number	UA @ admin @ c:irua:192698			Serial	7272
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	Author	Bogaerts, A.; Yusupov, M.; Razzokov, J.; Van der Paal, J.
	Title	Plasma for cancer treatment: How can RONS penetrate through the cell membrane? Answers from computer modeling			Type	A1 Journal article
	Year	2019	Publication	Frontiers of Chemical Science and Engineering	Abbreviated Journal	Front Chem Sci Eng
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma is gaining increasing interest for cancer treatment, but the underlying mechanisms are not yet fully understood. Using computer simulations at the molecular level, we try to gain better insight in how plasma-generated reactive oxygen and nitrogen species (RONS) can penetrate through the cell membrane. Speciﬁcally, we compare the permeability of various (hydrophilic and hydrophobic) RONS across both oxidized and nonoxidized cell membranes. We also study pore formation, and how it is hampered by higher concentrations of cholesterol in the cell membrane, and we illustrate the much higher permeability of H2O2 through aquaporin channels. Both mechanisms may explain the selective cytotoxic effect of plasma towards cancer cells. Finally, we also discuss the synergistic effect of plasma-induced oxidation and electric ﬁelds towards pore formation. Keywords plasma medicine, cancer treatment, computer modelling, cell membrane, reactive oxygen and nitrogen species
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000468848400004	Publication Date	2019-03-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2095-0179	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.712	Times cited	5	Open Access	Not_Open_Access: Available from 23.05.2020
	Notes	We acknowledge ﬁnancial support from the Research Foundation–Flanders (FWO; Grant Nos. 1200216N and 11U5416N). 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. We are also very thankful to R. Cordeiro for the very interesting discussions.			Approved	Most recent IF: 1.712
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:159977			Serial	5172
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	Author	Bogaerts, A.
	Title	Special Issue on “Dielectric Barrier Discharges and their Applications” in Commemoration of the 20th Anniversary of Dr. Ulrich Kogelschatz’s Work			Type	A1 Journal Article
	Year	2023	Publication	Plasma Chemistry and Plasma Processing	Abbreviated Journal	Plasma Chem Plasma Process
	Volume	43	Issue	6	Pages	1281-1285
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	n/a
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001110371000001	Publication Date	2023-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.6	Times cited		Open Access	Not_Open_Access
	Notes	n/a			Approved	Most recent IF: 3.6; 2023 IF: 2.355
	Call Number	PLASMANT @ plasmant @c:irua:201387			Serial	8969
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	Author	Lin, A.; Gromov, M.; Nikiforov, A.; Smits, E.; Bogaerts, A.
	Title	Characterization of Non-Thermal Dielectric Barrier Discharges for Plasma Medicine: From Plastic Well Plates to Skin Surfaces			Type	A1 Journal Article
	Year	2023	Publication	Plasma Chemistry and Plasma Processing	Abbreviated Journal	Plasma Chem Plasma Process
	Volume	43	Issue	6	Pages	1587-1612
	Keywords	A1 Journal Article; Non-thermal plasma · Plasma medicine · Dielectric barrier discharge · Plasma diagnostics · Plasma surface interaction · In situ plasma monitoring; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	technologies have been expanding, and one of the most exciting and rapidly growing applications is in biology and medicine. Most biomedical studies with DBD plasma systems are performed in vitro, which include cells grown on the surface of plastic well plates, or in vivo, which include animal research models (e.g. mice, pigs). Since many DBD systems use the biological target as the secondary electrode for direct plasma generation and treatment, they are sensitive to the surface properties of the target, and thus can be altered based on the in vitro or in vivo system used. This could consequently affect biological response from plasma treatment. Therefore, in this study, we investigated the DBD plasma behavior both in vitro (i.e. 96-well flat bottom plates, 96-well U-bottom plates, and 24-well flat bottom plates), and in vivo (i.e. mouse skin). Intensified charge coupled device (ICCD) imaging was performed and the plasma discharges were visually distinguishable between the different systems. The geometry of the wells did not affect DBD plasma generation for low application distances (≤ 2 mm), but differentially affected plasma uniformity on the bottom of the well at greater distances. Since DBD plasma treatment in vitro is rarely performed in dry wells for plasma medicine experiments, the effect of well wetness was also investigated. In all in vitro cases, the uniformity of the DBD plasma was affected when comparing wet versus dry wells, with the plasma in the wide-bottom wells appearing the most similar to plasma generated on mouse skin. Interestingly, based on quantification of ICCD images, the DBD plasma intensity per surface area demonstrated an exponential one-phase decay with increasing application distance, regardless of the in vitro or in vivo system. This trend is similar to that of the energy per pulse of plasma, which is used to determine the total plasma treatment energy for biological systems. Optical emission spectroscopy performed on the plasma revealed similar trends in radical species generation between the plastic well plates and mouse skin. Therefore, taken together, DBD plasma intensity per surface area may be a valuable parameter to be used as a simple method for in situ monitoring during biological treatment and active plasma treatment control, which can be applied for in vitro and in vivo systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001072607700001	Publication Date	2023-09-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.6	Times cited		Open Access	Not_Open_Access
	Notes	This work was partially funded by the Research Foundation—Flanders (FWO) and supported by the following Grants: 12S9221N (A. L.), G044420N (A. L. and A. B.), and G033020N (A.B.). We would also like to thank several patrons, as part of this research was funded by donations from different donors, including Dedert Schilde vzw, Mr Willy Floren, and the Vereycken family. We would also like to acknowledge the support from the European Cooperation in Science & Technology (COST) Action on “Therapeutical applications of Cold Plasmas” (CA20114; PlasTHER).			Approved	Most recent IF: 3.6; 2023 IF: 2.355
	Call Number	PLASMANT @ plasmant @c:irua:200285			Serial	8970
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	Author	Cui, Z.; Zhou, C.; Jafarzadeh, A.; Zhang, X.; Hao, Y.; Li, L.; Bogaerts, A.
	Title	SF₆ degradation in γ-Al₂O₃ packed DBD system : effects of hydration, reactive gases and plasma-induced surface charges			Type	A1 Journal article
	Year	2023	Publication	Plasma chemistry and plasma processing	Abbreviated Journal
	Volume	43	Issue		Pages	635-656
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Packed-bed DBD (PB-DBD) plasmas hold promise for effective degradation of greenhouse gases like SF6. In this work, we conducted a combined experimental and theoretical study to investigate the effect of the packing surface structure and the plasma surface discharge on the SF6 degradation in a gamma-Al2O3 packing DBD system. Experimental results show that both the hydration effect of the surface (upon moisture) and the presence of excessive reactive gases in the plasma can significantly reduce the SF6 degradation, but they hardly change the discharge behavior. DFT results show that the pre-adsorption of species such as H, OH, H2O and O-2 can occupy the active sites (Al-III site) which negatively impacts the SF6 adsorption. H2O molecules pre-adsorbed at neighboring sites can promote the activation of SF6 molecules and lower the reaction barrier for the S-F bond-breaking process. Surface-induced charges and local external electric fields caused by the plasma can both improve the SF6 adsorption and enhance the elongation of the S-F bonds. Our results indicate that both the surface structure of the packing material and the plasma surface discharge are crucial for SF6 degradation performance, and the packing beads should be kept dry during the degradation. This work helps to understand the underlying mechanisms of SF6 degradation in a PB-DBD system.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000966639200001	Publication Date	2023-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.6; 2023 IF: 2.355
	Call Number	UA @ admin @ c:irua:196033			Serial	8516
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	Author	Zhang, Q.-Z.; Wang, W.Z.; Thille, C.; Bogaerts, A.
	Title	H2S Decomposition into H2 and S2 by Plasma Technology: Comparison of Gliding Arc and Microwave Plasma			Type	A1 Journal article
	Year	2020	Publication	Plasma Chemistry And Plasma Processing	Abbreviated Journal	Plasma Chem Plasma P
	Volume	40	Issue	5	Pages	1163-1187
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We studied hydrogen sulfide (H2S) decomposition into hydrogen (H2) and sulfur (S2) in a gliding arc plasmatron (GAP) and microwave (MW) plasma by a combination of 0D and 2D models. The conversion, energy efficiency, and plasma distribution are examined for different discharge conditions, and validated with available experiments from literature. Furthermore, a comparison is made between GAP and MW plasma. The GAP operates at atmospheric pressure, while the MW plasma experiments to which comparison is made were performed at reduced pressure. Indeed, the MW discharge region becomes very much contracted near atmospheric pressure, at the conditions under study, as revealed by our 2D model. The models predict that thermal reactions play the most important role in H2S decomposition in both plasma types. The GAP has a higher energy efficiency but lower conversion than the MW plasma at their typical conditions. When compared at the same conversion, the GAP exhibits a higher energy efficiency and lower energy cost than the MW plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000543012200001	Publication Date	2020-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.6	Times cited		Open Access
	Notes	This work was supported by the Scientific Research Foundation from Dalian University of Technology, DUT19RC(3)045. We gratefully acknowledge T. Godfroid (Materia Nova) for sharing the experimental data about the MW plasma. 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: 3.6; 2020 IF: 2.355
	Call Number	PLASMANT @ plasmant @c:irua:172490			Serial	6409
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	Author	Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A.
	Title	Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge			Type	A1 Journal article
	Year	2015	Publication	Plasma chemistry and plasma processing	Abbreviated Journal	Plasma Chem Plasma P
	Volume	35	Issue	35	Pages	217-230
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos	000347285800014	Publication Date	2014-09-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324;1572-8986;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.355	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 2.355; 2015 IF: 2.056
	Call Number	c:irua:118882			Serial	2108
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	Author	Bogaerts, A.; van de Sanden, R.
	Title	Special Issue of Papers by Plenary and Topical Invited Lecturers at the 22nd International Symposium on Plasma Chemistry (ISPC 22), 5–10 July 2015, Antwerp, Belgium: Introduction			Type	Editorial
	Year	2016	Publication	Plasma chemistry and plasma processing	Abbreviated Journal	Plasma Chem Plasma P
	Volume	36	Issue	36	Pages	1-2
	Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000370720800001	Publication Date	2016-01-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0272-4324	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.355	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.355
	Call Number	c:irua:130713			Serial	4003
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	Author	Bogaerts, A.
	Title	Modeling plasmas in analytical chemistry—an example of cross-fertilization			Type	A1 Journal article
	Year	2020	Publication	Analytical And Bioanalytical Chemistry	Abbreviated Journal	Anal Bioanal Chem
	Volume	412	Issue	24	Pages	6059-6083
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper gives an overview of the modeling work developed in our group in the last 25 years for various plasmas used in analytical spectrochemistry, i.e., glow discharges (GDs), inductively coupled plasmas (ICPs), and laser ablation (LA) for sample introduction in the ICP and for laser-induced breakdown spectroscopy (LIBS). The modeling approaches are briefly presented, which are different for each case, and some characteristic results are illustrated. These plasmas are used not only in analytical chemistry but also in other applications, and the insights obtained in these other fields were quite helpful for us to develop models for the analytical plasmas. Likewise, there is now a huge interest in plasma–liquid interaction, atmospheric pressure glow discharges (APGDs), and dielectric barrier discharges (DBDs) for environmental, medical, and materials applications of plasmas. The insights obtained in these fields are also very relevant for ambient desorption/ionization sources and for liquid sampling, which are nowadays very popular in analytical chemistry, and they could be very helpful in developing models for these sources as well.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000522701700005	Publication Date	2020-03-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1618-2642	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.3	Times cited		Open Access
	Notes	M. Aghaei, Z. Chen, D. Autrique, T. Martens, and P. Heirman are gratefully acknowledged for their valuable efforts in the model developments illustrated in this paper.			Approved	Most recent IF: 4.3; 2020 IF: 3.431
	Call Number	PLASMANT @ plasmant @c:irua:168600			Serial	6412
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	Author	Morais, E.; Bogaerts, A.
	Title	Modelling the dynamics of hydrogen synthesis from methane in nanosecond‐pulsed plasmas			Type	A1 Journal Article
	Year	2024	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Processes & Polymers
	Volume	21	Issue	1	Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A chemical kinetics model was developed to characterise the gas‐phase dynamics of H<sub>2</sub>production in nanosecond‐pulsed CH<sub>4</sub>plasmas. Pulsed behaviour was observed in the calculated electric field, electron temperature and species densities at all pressures. The model agrees reasonably with experimental results, showing CH<sub>4</sub>conversion at 30% and C<sub>2</sub>H<sub>2</sub>and H<sub>2</sub>as major products. The underlying mechanisms in CH<sub>4</sub>dissociation and H<sub>2</sub>formation were analysed, highlighting the large contribution of vibrationally excited CH<sub>4</sub>and H<sub>2</sub>to coupling energy from the plasma into gas‐phase heating, and revealing that H<sub>2</sub>synthesis is not affected by applied pressure, with selectivity remaining unchanged at ~42% in the 1–5 bar range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001091258700001	Publication Date	2023-10-27
	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	3.5	Times cited		Open Access	Not_Open_Access
	Notes	We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power‐to‐Olefins” (P2O; HBC.2020.2620) and funding from the Independent Research Fund Denmark (project nr. 0217‐00231B).			Approved	Most recent IF: 3.5; 2024 IF: 2.846
	Call Number	PLASMANT @ plasmant @c:irua:201192			Serial	8983
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	Author	Yusupov, M.; Dewaele, D.; Attri, P.; Khalilov, U.; Sobott, F.; Bogaerts, A.
	Title	Molecular understanding of the possible mechanisms of oligosaccharide oxidation by cold plasma			Type	A1 Journal article
	Year	2022	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric plasma (CAP) is a promising technology for several medical applications, including the removal of biofilms from surfaces. However, the molecular mechanisms of CAP treatment are still poorly understood. Here we unravel the possible mechanisms of CAP‐induced oxidation of oligosaccharides, employing reactive molecular dynamics simulations based on the density functional‐tight binding potential. Specifically, we find that the interaction of oxygen atoms (used as CAP‐generated reactive species) with cellotriose (a model system for the oligosaccharides) can break structurally important glycosidic bonds, which subsequently leads to the disruption of the oligosaccharide molecule. The overall results help to shed light on our experimental evidence for cellotriose CAP. This oxidation by study provides atomic‐level insight into the onset of plasma‐induced removal of biofilms, as oligosaccharides are one of the main components of biofilm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000865844800001	Publication Date	2022-10-11
	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	3.5	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 1200219N ; They also acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. This study was financially supported by the Research Foundation–Flanders (FWO) (grant number 1200219N).			Approved	Most recent IF: 3.5
	Call Number	PLASMANT @ plasmant @c:irua:191404			Serial	7113
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	Author	Lin, A.; Biscop, E.; Gorbanev, Y.; Smits, E.; Bogaerts, A.
	Title	Toward defining plasma treatment dose : the role of plasma treatment energy of pulsed‐dielectric barrier discharge in dictating in vitro biological responses			Type	A1 Journal article
	Year	2022	Publication	Plasma Processes And Polymers	Abbreviated Journal	Plasma Process Polym
	Volume	19	Issue	3	Pages	e2100151
	Keywords	A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The energy dependence of a pulsed-dielectric barrier discharge (DBD) plasma treatment on chemical species production and biological responses was investigated. We hypothesized that the total plasma energy delivered during treatment encompasses the influence of major application parameters. A microsecond-pulsed DBD system was used to treat three different cancer cell lines and cell viability was analyzed. The energy per pulse was measured and the total plasma treatment energy was controlled by adjusting the pulse frequency, treatment time, and application distance. Our data suggest that the delivered plasma energy plays a predominant role in stimulating a biological response in vitro. This study aids in developing steps toward defining a plasma treatment unit and treatment dose for biomedical and clinical research.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000711907800001	Publication Date	2021-10-28
	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	3.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.5
	Call Number	UA @ admin @ c:irua:182916			Serial	7219
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	Author	Zhang, Q.‐Z.; Zhang, L.; Yang, D.‐Z.; Schulze, J.; Wang, Y.‐N.; Bogaerts, A.
	Title	Positive and negative streamer propagation in volume dielectric barrier discharges with planar and porous electrodes			Type	A1 Journal article
	Year	2021	Publication	Plasma Processes And Polymers	Abbreviated Journal	Plasma Process Polym
	Volume	18	Issue	4	Pages	2000234
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The spatiotemporal dynamics of volume and surface positive and negative streamers in a pintoplate volume dielectric barrier discharge is investigated in this study. The discharge characteristics are found to be completely different for positive and negative streamers. First, the spatial propagation of a positive streamer is found to rely on electron avalanches caused by photo-electrons in front of the streamer head, whereas this is not the case for negative streamers. Second, our simulations reveal an interesting phenomenon of floating positive surface discharges, which develop when a positive streamer reaches a dielectric wall and which explain the experimentally observed branching characteristics. Third, we report for the first time, the interactions between a positive streamer and dielectric pores, in which both the pore diameter and depth affect the evolution of a positive streamer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000617876700001	Publication Date	2021-02-17
	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		Open Access	OpenAccess
	Notes	Dalian University of Technology, DUT19RC(3)045 ; National Natural Science Foundation of China, 12020101005 ; Deutsche Forschungsgemeinschaft, SFB 1316 project A5 ; Universiteit Antwerpen, TOP‐BOF ; The authors acknowledge financial support from the TOP-BOF project of the University of Antwerp. This study 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. Funding by the German Research Foundation (DFG) in the frame of the Collaborative Research Center SFB 1316, project A5, National Natural Science Foundation of China (No. 12020101005), and the Scientific Research Foundation from Dalian University of Technology (DUT19RC(3)045) is also acknowledged.			Approved	Most recent IF: 2.846
	Call Number	PLASMANT @ plasmant @c:irua:176565			Serial	6744
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