NANOlab Center of Excellence literature database -- Query Results

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Author	Yusupov, M.; Bultinck, E.; Depla, D.; Bogaerts, A.
Title	Behavior of electrons in a dual-magnetron sputter deposition system : a Monte Carlo model			Type	A1 Journal article
Year	2011	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	13	Issue		Pages	033018-033018,17
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	A Monte Carlo model has been developed for investigating the electron behavior in a dual-magnetron sputter deposition system. To describe the three-dimensional (3D) geometry, different reference frames, i.e. a local and a global coordinate system, were used. In this study, the influence of both closed and mirror magnetic field configurations on the plasma properties is investigated. In the case of a closed magnetic field configuration, the calculated electron trajectories show that if an electron is emitted in (or near) the center of the cathode, where the influence of the magnetic field is low, it is able to travel from one magnetron to the other. On the other hand, when an electron is created at the race track area, it is more or less trapped in the strong magnetic field and cannot easily escape to the second magnetron region. In the case of a mirror magnetic field configuration, irrespective of where the electron is emitted from the cathode, it cannot travel from one magnetron to the other because the magnetic field lines guide the electron to the substrate. Moreover, the electron density and electron impact ionization rate have been calculated and studied in detail for both configurations.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000289064600001	Publication Date	2011-03-15
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	12	Open Access
Notes				Approved	Most recent IF: 3.786; 2011 IF: 4.177
Call Number	UA @ lucian @ c:irua:87544			Serial	224
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Author	de Bleecker, K.; Bogaerts, A.; Goedheer, W.
Title	Modelling of nanoparticle coagulation and transport dynamics in dusty silane discharges			Type	A1 Journal article
Year	2006	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	8	Issue		Pages	178,1-22
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000240503300002	Publication Date	2006-09-06
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	20	Open Access
Notes				Approved	Most recent IF: 3.786; 2006 IF: 3.754
Call Number	UA @ lucian @ c:irua:60269			Serial	2153
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Author	Van Gaens, W.; Iseni, S.; Schmidt-Bleker, A.; Weltmann, K.-D.; Reuter, S.; Bogaerts, A.
Title	Numerical analysis of the effect of nitrogen and oxygen admixtures on the chemistry of an argon plasma jet operating at atmospheric pressure			Type	A1 Journal article
Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	17	Issue	17	Pages	033003
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	In this paper we study the cold atmospheric pressure plasma jet, called kinpen, operating in Ar with different admixture fractions up to 1% pure , and + . Moreover, the device is operating with a gas curtain of dry air. The absolute net production rates of the biologically active ozone () and nitrogen dioxide () species are measured in the far effluent by quantum cascade laser absorption spectroscopy in the mid-infrared. Additionally, a zero-dimensional semi-empirical reaction kinetics model is used to calculate the net production rates of these reactive molecules, which are compared to the experimental data. The latter model is applied throughout the entire plasma jet, starting already within the device itself. Very good qualitative and even quantitative agreement between the calculated and measured data is demonstrated. The numerical model thus yields very useful information about the chemical pathways of both the and the generation. It is shown that the production of these species can be manipulated by up to one order of magnitude by varying the amount of admixture or the admixture type, since this affects the electron kinetics significantly at these low concentration levels.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000352898500003	Publication Date	2015-03-03
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	29	Open Access
Notes				Approved	Most recent IF: 3.786; 2015 IF: 3.558
Call Number	c:irua:124228			Serial	2391
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Author	Van Gaens, W.; Bruggeman, P.J.; Bogaerts, A.
Title	Numerical analysis of the NO and O generation mechanism in a needle-type plasma jet			Type	A1 Journal article
Year	2014	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	16	Issue		Pages	063054
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	In this paper we study two cold atmospheric pressure plasma jets, operating in Ar + 2% air, with a different electrode geometry but with the same power dissipated in the plasma. The density profiles of the biomedically active NO and O species throughout the plasma jet, previously obtained by laser diagnostics, are calculated by means of a zero-dimensional semi-empirical reaction kinetics model. A good agreement between the calculated and measured data is demonstrated. Furthermore, the most probable spatial power distribution in an RF driven plasma jet is obtained for the first time by comparing measured and calculated species density profiles. This was possible due to the strong effect of the power distribution on the NO and O density profiles. In addition the dominant reaction pathways for both the NO and the O species are identified. The model allows us to obtain key information on the reactive species production inside the jet, which is difficult to access by laser diagnostics in a coaxial geometry. Finally, we demonstrate that water impurities in the order of 100 ppm in the gas feed can have a significant effect on the spatial distribution of the NO and O density.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000339081400006	Publication Date	2014-06-24
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	34	Open Access
Notes				Approved	Most recent IF: 3.786; 2014 IF: 3.558
Call Number	UA @ lucian @ c:irua:117946			Serial	2392
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Author	Jiang, W.; Zhang, Y.; Bogaerts, A.
Title	Numerical characterization of local electrical breakdown in sub-micrometer metallized film capacitors			Type	A1 Journal article
Year	2014	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	16	Issue		Pages	113036
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	In metallized film capacitors, there exists an air gap of about 0.2 μm between the films, with a pressure ranging generally from 130 atm. Because of the created potential difference between the two films, a microdischarge is formed in this gap. In this paper, we use an implicit particle-in-cell Monte Carlo collision simulation method to study the discharge properties in this direct-current microdischarge with 0.2 μm gap in a range of different voltages and pressures. The discharge process is significantly different from a conventional high pressure discharge. Indeed, the high electric field due to the small gap sustains the discharge by field emission. At low applied voltage (~15 V), only the electrons are generated by field emission, while both electrons and ions are generated as a stable glow discharge at medium applied voltage (~50 V). At still higher applied voltage (~100 V), the number of electrons and ions rapidly multiplies, the electric field reverses, and the discharge changes from a glow to an arc regime.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000346763400006	Publication Date	2014-11-15
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited		Open Access
Notes				Approved	Most recent IF: 3.786; 2014 IF: 3.558
Call Number	UA @ lucian @ c:irua:120455			Serial	2393
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Author	Bultinck, E.; Bogaerts, A.
Title	Particle-in-cell/Monte Carlo collisions treatment of an Ar/O₂ magnetron discharge used for the reactive sputter deposition of TiO_x films			Type	A1 Journal article
Year	2009	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	11	Issue		Pages	103010-103010,24
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	The physical processes in an Ar/O2 magnetron discharge used for the reactive sputter deposition of TiOx thin films were simulated with a 2d3v particle-in-cell/Monte Carlo collisions (PIC/MCC) model. The plasma species taken into account are electrons, Ar+ ions, fast Arf atoms, metastable Arm* atoms, Ti+ ions, Ti atoms, O+ ions, O2+ ions, O− ions and O atoms. This model accounts for plasmatarget interactions, such as secondary electron emission and target sputtering, and the effects of target poisoning. Furthermore, the deposition process is described by an analytical surface model. The influence of the O2/Ar gas ratio on the plasma potential and on the species densities and fluxes is investigated. Among others, it is shown that a higher O2 pressure causes the region of positive plasma potential and the O− density to be more spread, and the latter to decrease. On the other hand, the deposition rates of Ti and O are not much affected by the O2/Ar proportion. Indeed, the predicted stoichiometry of the deposited TiOx film approaches x=2 for nearly all the investigated O2/Ar proportions.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000270820900001	Publication Date	2009-10-06
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	24	Open Access
Notes				Approved	Most recent IF: 3.786; 2009 IF: 3.312
Call Number	UA @ lucian @ c:irua:78326			Serial	2559
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Author	Bultinck, E.; Mahieu, S.; Depla, D.; Bogaerts, A.
Title	Reactive sputter deposition of TiN_x films, simulated with a particle-in-cell/Monte Carlo collisions model			Type	A1 Journal article
Year	2009	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	11	Issue		Pages	023039,1-023039,24
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	The physical processes in an Ar/N2 magnetron discharge used for the reactive sputter deposition of TiNx thin films were simulated with a 2d3v particle-in-cell/Monte Carlo collisions (PIC/MCC) model. Cathode currents and voltages were calculated self-consistently and compared with experiments. Also, ion fractions were calculated and validated with mass spectrometric measurements. With this PIC/MCC model, the influence of N2/Ar gas ratio on the particle densities and fluxes was investigated, taking into account the effect of the poisoned state of the target.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000263744100001	Publication Date	2009-02-26
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	23	Open Access
Notes				Approved	Most recent IF: 3.786; 2009 IF: 3.312
Call Number	UA @ lucian @ c:irua:73150			Serial	2825
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Author	Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A.
Title	Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field			Type	A1 Journal article
Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	17	Issue	17	Pages	103005
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000367328100001	Publication Date	2015-10-02
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	18	Open Access
Notes	CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure 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 Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608).			Approved	Most recent IF: 3.786; 2015 IF: 3.558
Call Number	c:irua:129178			Serial	3955
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Author	Yusupov, M.; Saraiva, M.; Depla, D.; Bogaerts, A.
Title	Sputter deposition of Mg_xAl_yO_z thin films in a dual-magnetron device : a multi-species Monte Carlo model			Type	A1 Journal article
Year	2012	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	14	Issue	7	Pages	073043
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	A multi-species Monte Carlo (MC) model, combined with an analytical surface model, has been developed in order to investigate the general plasma processes occurring during the sputter deposition of complex oxide films in a dual-magnetron sputter deposition system. The important plasma species, such as electrons, Ar+ ions, fast Ar atoms and sputtered metal atoms (i.e. Mg and Al atoms) are described with the so-called multi-species MC model, whereas the deposition of MgxAlyOz films is treated by an analytical surface model. Targetsubstrate distances for both magnetrons in the dual-magnetron setup are varied for the purpose of growing stoichiometric complex oxide thin films. The metal atoms are sputtered from pure metallic targets, whereas the oxygen flux is only directed toward the substrate and is high enough to obtain fully oxidized thin films but low enough to avoid target poisoning. The calculations correspond to typical experimental conditions applied to grow these complex oxide films. In this paper, some calculation results are shown, such as the densities of various plasma species, their fluxes toward the targets and substrate, the deposition rates, as well as the film stoichiometry. Moreover, some results of the combined model are compared with experimental observations. Note that this is the first complete model, which can be applied for large and complicated magnetron reactor geometries, such as dual-magnetron configurations. With this model, we are able to describe all important plasma species as well as the deposition process. It can also be used to predict film stoichiometries of complex oxide films on the substrate.
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000307072500003	Publication Date	2012-07-21
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	2	Open Access
Notes				Approved	Most recent IF: 3.786; 2012 IF: 4.063
Call Number	UA @ lucian @ c:irua:100100			Serial	3111
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Author	Zhang, Y.; Wang, H.-yu; Jiang, W.; Bogaerts, A.
Title	Two-dimensional particle-in cell/Monte Carlo simulations of a packed-bed dielectric barrier discharge in air at atmospheric pressure			Type	A1 Journal article
Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
Volume	17	Issue	17	Pages	083056
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	The plasma behavior in a parallel-plate dielectric barrier discharge (DBD) is simulated by a two-dimensional particle-in-cell/Monte Carlo collision model, comparing for the first time an unpacked (empty) DBD with a packed bed DBD, i.e., a DBD filled with dielectric spheres in the gas gap. The calculations are performed in air, at atmospheric pressure. The discharge is powered by a pulse with a voltage amplitude of −20 kV. When comparing the packed and unpacked DBD reactors with the same dielectric barriers, it is clear that the presence of the dielectric packing leads to a transition in discharge behavior from a combination of negative streamers and unlimited surface streamers on the bottom dielectric surface to a combination of predominant positive streamers and limited surface discharges on the dielectric surfaces of the beads and plates. Furthermore, in the packed bed DBD, the electric field is locally enhanced inside the dielectric material, near the contact points between the beads and the plates, and therefore also in the plasma between the packing beads and between a bead and the dielectric wall, leading to values of $4\times {10}
Address
Corporate Author				Thesis
Publisher		Place of Publication	Bristol	Editor
Language		Wos	000360957800003	Publication Date	2015-08-28
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.786	Times cited	22	Open Access
Notes				Approved	Most recent IF: 3.786; 2015 IF: 3.558
Call Number	c:irua:127650			Serial	3777
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Author	Sun, S.R.; Wang, H.X.; Bogaerts, A.
Title	Chemistry reduction of complex CO₂chemical kinetics: application to a gliding arc plasma			Type	A1 Journal article
Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume	29	Issue	2	Pages	025012
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	A gliding arc (GA) plasma has great potential for CO2 conversion into value-added chemicals, because of its high energy efﬁciency. To improve the application, a 2D/3D ﬂuid model is needed to investigate the CO2 conversion mechanisms in the actual discharge geometry. Therefore, the complex CO2 chemical kinetics description must be reduced due to the huge computational cost associated with 2D/3D models. This paper presents a chemistry reduction method for CO2 plasmas, based on the so-called directed relation graph method. Depending on the deﬁned threshold values, some marginal species are identiﬁed. By means of a sensitivity analysis, we can further reduce the chemistry set by removing one by one the marginal species. Based on the socalled ﬂux-sensitivity coupling, we obtain a reduced CO2 kinetics model, consisting of 36 or 15 species (depending on whether the 21 asymmetric mode vibrational states of CO2 are explicitly included or lumped into one group), which is applied to a GA discharge. The results are compared with those predicted with the full chemistry set, and very good agreement is reached. Moreover, the range of validity of the reduced CO2 chemistry set is checked, telling us that this reduced set is suitable for low power GA discharges. Finally, the time and spatial evolution of the CO2 plasma characteristics are presented, based on a 2D model with the reduced kinetics.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000525600600001	Publication Date	2020-02-11
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	We acknowledge ﬁnancial support from the Fund for Scientiﬁc Research Flanders (FWO; Grant No. G.0383.16 N). 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. This work was also supported by the National Natural Science Foundation of China. (Grant Nos. 11735004, 11575019). SR Sun thanks the ﬁnancial support from the National Postdoctoral Program for Innovative Talents (BX20180029).			Approved	Most recent IF: 3.8; 2020 IF: 3.302
Call Number	PLASMANT @ plasmant @c:irua:167135			Serial	6338
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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	Zhang, H.; Zhang, H.; Trenchev, G.; Li, X.; Wu, Y.; Bogaerts, A.
Title	Multi-dimensional modelling of a magnetically stabilized gliding arc plasma in argon and CO₂			Type	A1 Journal article
Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume	29	Issue	4	Pages	045019
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	This study focuses on a magnetically stabilized gliding arc (MGA) plasma. Two fully coupled ﬂow-plasma models (in 3D and 2D) are presented. The 3D model is applied to compare the arc dynamics of the MGA with a traditional gas-driven gliding arc. The 2D model is used for a detailed parametric study on the effect of the external magnetic ﬁeld. The results show that the relative velocity between the plasma and feed gas is generated due to the Lorentz force, which can increase the plasma-treated gas fraction. The magnetic ﬁeld also helps to decrease the gas temperature by enhancing heat transfer and to increase the electron number density. This work shows the potential of an external magnetic ﬁeld to control the gliding arc behavior, for enhanced gas conversion at low gas ﬂow rates.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000570241800001	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	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; National Natural Science Foundation of China, 51706204 51707144 ; State Key Laboratory of Electrical Insulation and Power Equipment, EIPE19302 ; The authors acknowledge ﬁnancial support from the Fund for Scientiﬁc Research—Flanders (FWO; Grant G.0383.16 N), National Natural Science Foundation of China under Grant Nos. 51706204, 51707144, and State Key Laboratory of Electrical Insulation and Power Equipment (EIPE19302). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and Universiteit Antwerpen. Finally, Hantian Zhang acknowledges ﬁnancial support from the China Scholarship Council.			Approved	Most recent IF: 3.8; 2020 IF: 3.302
Call Number	PLASMANT @ plasmant @c:irua:169218			Serial	6360
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Author	Verheyen, C.; Silva, T.; Guerra, V.; Bogaerts, A.
Title	The effect of H₂O on the vibrational populations of CO₂in a CO₂/H₂O microwave plasma: a kinetic modelling investigation			Type	A1 Journal article
Year	2020	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume	29	Issue	9	Pages	095009
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Plasma has been studied for several years to convert CO2 into value-added products. If CO2 could be converted in the presence of H2O as a cheap H-source for making syngas and oxygenates, it would mimic natural photosynthesis. However, CO2/H2O plasmas have not yet been extensively studied, not by experiments, and certainly not computationally. Therefore, we present here a kinetic modelling study to obtain a greater understanding of the vibrational kinetics of a CO2/H2O microwave plasma. For this purpose, we first created an electron impact cross section set for H2O, using a swarm-derived method. We added the new cross section set and CO2/H2O-related chemistry to a pure CO2 model. While it was expected that H2O addition mainly causes quenching of the CO2 asymmetric mode vibrational levels due to the additional CO2/H2O vibrational-translational relaxation, our model shows that the modifications in the vibrational kinetics are mainly induced by the strong electron dissociative attachment to H2O molecules, causing a reduction in electron density, and the corresponding changes in the input of energy into the CO2 vibrational levels by electron impact processes.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000570601300001	Publication Date	2020-09-16
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	Fonds Wetenschappelijk Onderzoek, 1184820N ; Fundação para a Ciência e a Tecnologia, under projects UIDB/50010/2020 and ; This research was supported by FWO–PhD fellowshipaspirant, Grant 1184820N. VG and TS were partially supported by the Portuguese FCT, under projects UIDB/50010/2020 and UIDP/50010/2020			Approved	Most recent IF: 3.8; 2020 IF: 3.302
Call Number	PLASMANT @ plasmant @c:irua:172011			Serial	6433
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Author	Zhang, L.; Heijkers, S.; Wang, W.; Martini, L.M.; Tosi, P.; Yang, D.; Fang, Z.; Bogaerts, A.
Title	Dry reforming of methane in a nanosecond repetitively pulsed discharge: chemical kinetics modeling			Type	A1 Journal article
Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume	31	Issue	5	Pages	055014
Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Nanosecond pulsed discharge plasma shows a high degree of non-equilibrium, and exhibits relatively high conversions in the dry reforming of methane. To further improve the application, a good insight of the underlying mechanisms is desired. We developed a chemical kinetics model to explore the underlying plasma chemistry in nanosecond pulsed discharge. We compared the calculated conversions and product selectivities with experimental results, and found reasonable agreement in a wide range of specific energy input. Hence, the chemical kinetics model is able to provide insight in the underlying plasma chemistry. The modeling results predict that the most important dissociation reaction of CO<sub>2</sub>and CH<sub>4</sub>is electron impact dissociation. C<sub>2</sub>H<sub>2</sub>is the most abundant hydrocarbon product, and it is mainly formed upon reaction of two CH<sub>2</sub>radicals. Furthermore, the vibrational excitation levels of CO<sub>2</sub>contribute for 85% to the total dissociation of CO<sub>2</sub>.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000797660000001	Publication Date	2022-05-01
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	OpenAccess
Notes	China Scholarship Council; National Natural Science Foundation of China, 11965018 ; This work is supported by the National Natural Science Foundation of China (Grant Nos. 52077026, 11965018), L Zhang was also supported by the China Scholarship Council (CSC). Data availability statement The data that support the findings of this study are available upon reasonable request from the authors.			Approved	Most recent IF: 3.8
Call Number	PLASMANT @ plasmant @c:irua:188537			Serial	7069
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Author	Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B.
Title	Foundations of plasma catalysis for environmental applications			Type	A1 Journal article
Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume		Issue		Pages
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000804396200001	Publication Date	2022-03-21
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	OpenAccess
Notes	H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support 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 the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER).			Approved	Most recent IF: 3.8
Call Number	PLASMANT @ plasmant @c:irua:188539			Serial	7070
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Author	Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S.
Title	Coupling the COST reference plasma jet to a microfluidic device: a computational study			Type	A1 Journal article
Year	2024	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci. Technol.
Volume	33	Issue	1	Pages	015001
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001136607100001	Publication Date	2024-01-01
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	Not_Open_Access
Notes	Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute;			Approved	Most recent IF: 3.8; 2024 IF: 3.302
Call Number	PLASMANT @ plasmant @c:irua:202783			Serial	8990
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Author	Biondo, O.; Fromentin, C.; Silva, T.; Guerra, V.; van Rooij, G.; Bogaerts, A.
Title	Insights into the limitations to vibrational excitation of CO₂: validation of a kinetic model with pulsed glow discharge experiments			Type	A1 Journal article
Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume	31	Issue	7	Pages	074003
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	Vibrational excitation represents an efficient channel to drive the dissociation of CO<sub>2</sub>in a non-thermal plasma. Its viability is investigated in low-pressure pulsed discharges, with the intention of selectively exciting the asymmetric stretching mode, leading to stepwise excitation up to the dissociation limit of the molecule. Gas heating is crucial for the attainability of this process, since the efficiency of vibration–translation (V–T) relaxation strongly depends on temperature, creating a feedback mechanism that can ultimately thermalize the discharge. Indeed, recent experiments demonstrated that the timeframe of V–T non-equilibrium is limited to a few milliseconds at ca. 6 mbar, and shrinks to the<italic>μ</italic>s-scale at 100 mbar. With the aim of backtracking the origin of gas heating in pure CO<sub>2</sub>plasma, we perform a kinetic study to describe the energy transfers under typical non-thermal plasma conditions. The validation of our kinetic scheme with pulsed glow discharge experiments enables to depict the gas heating dynamics. In particular, we pinpoint the role of vibration–vibration–translation relaxation in redistributing the energy from asymmetric to symmetric levels of CO<sub>2</sub>, and the importance of collisional quenching of CO<sub>2</sub>electronic states in triggering the heating feedback mechanism in the sub-millisecond scale. This latter finding represents a novelty for the modelling of low-pressure pulsed discharges and we suggest that more attention should be paid to it in future studies. Additionally, O atoms convert vibrational energy into heat, speeding up the feedback loop. The efficiency of these heating pathways, even at relatively low gas temperature and pressure, underpins the lifetime of V–T non-equilibrium and suggests a redefinition of the optimal conditions to exploit the ‘ladder-climbing’ mechanism in CO<sub>2</sub>discharges.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000839466500001	Publication Date	2022-07-01
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.8	Times cited		Open Access	OpenAccess
Notes	Fundação para a Ciência e a Tecnologia, PLA/0076/2021 ; H2020 Marie Skłodowska-Curie Actions, 813393 ; This research was supported by the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). V Guerra and T Silva were partially funded by the Portuguese ‘FCT-Fundação para a Ciência e a Tecnologia’, under Projects UIDB/50010/2020, UIDP/50010/2020, PTDC/FISPLA/1616/2021 and EXPL/FIS-PLA/0076/2021. 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: 3.8
Call Number	PLASMANT @ plasmant @c:irua:190008			Serial	7106
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Author	Tennyson, J.; Mohr, S.; Hanicinec, M.; Dzarasova, A.; Smith, C.; Waddington, S.; Liu, B.; Alves, L.L.; Bartschat, K.; Bogaerts, A.; Engelmann, S.U.; Gans, T.; Gibson, A.R.; Hamaguchi, S.; Hamilton, K.R.; Hill, C.; O’Connell, D.; Rauf, S.; van ’t Veer, K.; Zatsarinny, O.
Title	The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions			Type	A1 Journal article
Year	2022	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
Volume	31	Issue	9	Pages	095020
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFD-ACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zero-dimensional model. Thesedevelopments, use cases involving O<sub>2</sub>, Ar/NF<sub>3</sub>, Ar/NF<sub>3</sub>/O<sub>2</sub>, and He/H<sub>2</sub>O/O<sub>2</sub>chemistries, and plans for the future are presented.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000895762200001	Publication Date	2022-09-01
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	OpenAccess
Notes	Engineering and Physical Sciences Research Council, EP/N509577/1 ; Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Science and Technology Facilities Council, ST/K004069/1 ; National Science Foundation, OAC-1834740 ;			Approved	Most recent IF: 3.8
Call Number	PLASMANT @ plasmant @c:irua:192845			Serial	7245
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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	Tsonev, I.; Boothroyd, J.; Kolev, S.; Bogaerts, A.
Title	Simulation of glow and arc discharges in nitrogen: effects of the cathode emission mechanisms			Type	A1 Journal Article
Year	2023	Publication	PLASMA SOURCES SCIENCE & TECHNOLOGY	Abbreviated Journal
Volume	32	Issue	5	Pages	054002
Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract	Experimental evidence in the literature has shown that low-current direct current nitrogen discharges can exist in both glow and arc regimes at atmospheric pressure. However, modelling investigations of the positive column that include the influence of the cathode phenomena are scarce. In this work we developed a 2D axisymmetric model of a plasma discharge in flowing nitrogen gas, studying the influence of the two cathode emission mechanisms—thermionic field emission and secondary electron emission—on the cathode region and the positive column. We show for an inlet gas flow velocity of 1 m s<sup>−1</sup>in the current range of 80–160 mA, that the electron emission mechanism from the cathode greatly affects the size and temperature of the cathode region, but does not significantly influence the discharge column at atmospheric pressure. We also demonstrate that in the discharge column the electron density balance is local and the electron production and destruction is dominated by volume processes. With increasing flow velocity, the discharge contraction is enhanced due to the increased convective heat loss. The cross sectional area of the conductive region is strongly dependent on the gas velocity and heat conductivity of the gas.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000987841800001	Publication Date	2023-05-01
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	Not_Open_Access
Notes	This research is financially supported by the European Union’s Horizon 2020 research and innovation programme under Grant Agreement No. 965546.			Approved	Most recent IF: 3.8; 2023 IF: 3.302
Call Number	PLASMANT @ plasmant @c:irua:196972			Serial	8788
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Author	Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A.
Title	Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling			Type	A1 Journal Article
Year	2023	Publication	Plasma Sources Science and Technology	Abbreviated Journal	Plasma Sources Sci. Technol.
Volume	32	Issue	6	Pages	064004
Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract	Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	001021250100001	Publication Date	2023-06-01
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	3.8	Times cited		Open Access	Not_Open_Access
Notes	P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions.			Approved	Most recent IF: 3.8; 2023 IF: 3.302
Call Number	PLASMANT @ plasmant @c:irua:197760			Serial	8811
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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	Uytdenhouwen, Y.; Meynen, V.; Cool, P.; Bogaerts, A.
Title	The Potential Use of Core-Shell Structured Spheres in a Packed-Bed DBD Plasma Reactor for CO2 Conversion			Type	A1 Journal article
Year	2020	Publication	Catalysts	Abbreviated Journal	Catalysts
Volume	10	Issue	5	Pages	530
Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	This work proposes to use core-shell structured spheres to evaluate whether it allows to individually optimize bulk and surface effects of a packing material, in order to optimize conversion and energy efficiency. Different core-shell materials have been prepared by spray coating, using dense spheres (as core) and powders (as shell) of SiO2, Al2O3, and BaTiO3. The materials are investigated for their performance in CO2 dissociation and compared against a benchmark consisting of a packed-bed reactor with the pure dense spheres, as well as an empty reactor. The results in terms of CO2 conversion and energy efficiency show various interactions between the core and shell material, depending on their combination. Al2O3 was found as the best core material under the applied conditions here, followed by BaTiO3 and SiO2, in agreement with their behaviour for the pure spheres. Applying a thin shell layer on the cores showed equal performance between the different shell materials. Increasing the layer thickness shifts this behaviour, and strong combination effects were observed depending on the specific material. Therefore, this method of core-shell spheres has the potential to allow tuning of the packing properties more closely to the application by designing an optimal combination of core and shell.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000546007000092	Publication Date	2020-05-11
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	3.9	Times cited		Open Access
Notes	Interreg, Project EnOp ; Fonds Wetenschappelijk Onderzoek, G.0254.14N ; Universiteit Antwerpen, Project SynCO2Chem ; We want to thank Jasper Lefevre (VITO) for assistance in the development of the coating suspension for the core-shell spheres.			Approved	Most recent IF: 3.9; 2020 IF: 3.082
Call Number	PLASMANT @ plasmant @c:irua:169222			Serial	6364
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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	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	Lamonier, J.-F.; Bogaerts, A.
Title	Feature Papers to Celebrate “Environmental Catalysis”—Trends & Outlook			Type	Editorial
Year	2022	Publication	Catalysts	Abbreviated Journal	Catalysts
Volume	12	Issue	7	Pages	720
Keywords	Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	This Special Issue collects three reviews, eight articles, and two communications related to the design of catalysts for environmental applications, such as the transformation of several pollutants into harmless or valuable products [...]
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000831734700001	Publication Date	2022-06-30
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	2073-4344	ISBN		Additional Links	UA library record; WoS full record
Impact Factor	3.9	Times cited		Open Access	OpenAccess
Notes				Approved	Most recent IF: 3.9
Call Number	PLASMANT @ plasmant @c:irua:189202			Serial	7074
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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	Eckert, M.; Neyts, E.; Bogaerts, A.
Title	Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of C_xH_y species at diamond step edges			Type	A1 Journal article
Year	2010	Publication	Crystal growth & design	Abbreviated Journal	Cryst Growth Des
Volume	10	Issue	9	Pages	4123-4134
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth.
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Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000281353900042	Publication Date	2010-08-16
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1528-7483;1528-7505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.055	Times cited	11	Open Access
Notes				Approved	Most recent IF: 4.055; 2010 IF: 4.390
Call Number	UA @ lucian @ c:irua:83696			Serial	694
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Author	Eckert, M.; Neyts, E.; Bogaerts, A.
Title	Insights into the growth of (ultra)nanocrystalline diamond by combined molecular dynamics and Monte Carlo simulations			Type	A1 Journal article
Year	2010	Publication	Crystal growth & design	Abbreviated Journal	Cryst Growth Des
Volume	10	Issue	7	Pages	3005-3021
Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract	In this paper, we present the results of combined molecular dynamics−Metropolis Monte Carlo (MD-MMC) simulations of hydrocarbon species at flat diamond (100)2 × 1 and (111)1 × 1 surfaces. The investigated species are considered to be the most important growth species for (ultra)nanocrystalline diamond ((U)NCD) growth. When applying the MMC algorithm to stuck species at monoradical sites, bonding changes are only seen for CH2. The sequence of the bond breaking and formation as put forward by the MMC simulations mimics the insertion of CH2 into a surface dimer as proposed in the standard growth model of diamond. For hydrocarbon species attached to two adjacent radical (biradical) sites, the MMC simulations give rise to significant changes in the bonding structure. For UNCD, the combinations of C3 and C3H2, and C3 and C4H2 (at diamond (100)2 × 1) and C and C2H2 (at diamond (111)1 × 1) are the most successful in nucleating new crystal layers. For NCD, the following combinations pursue the diamond structure the best: C2H2 and C3H2 (at diamond (100)2 × 1) and CH2 and C2H2 (at diamond (111)1 × 1). The different behaviors of the hydrocarbon species at the two diamond surfaces are related to the different sterical hindrances at the diamond surfaces.
Address
Corporate Author				Thesis
Publisher		Place of Publication		Editor
Language		Wos	000279422700032	Publication Date	2010-05-25
Series Editor		Series Title		Abbreviated Series Title
Series Volume		Series Issue		Edition
ISSN	1528-7483;1528-7505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
Impact Factor	4.055	Times cited	13	Open Access
Notes				Approved	Most recent IF: 4.055; 2010 IF: 4.390
Call Number	UA @ lucian @ c:irua:83065			Serial	1675
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