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“Thermal instability and volume contraction in a pulsed microwave N2plasma at sub-atmospheric pressure”. Kelly S, van de Steeg A, Hughes A, van Rooij G, Bogaerts A, Plasma Sources Science &, Technology 30, 055005 (2021). http://doi.org/10.1088/1361-6595/abf1d6
Abstract: We studied the evolution of an isolated pulsed plasma in a vortex flow stabilised microwave (MW) discharge in N2 at 25 mbar via the combination of 0D kinetics modelling, iCCD imaging and laser scattering diagnostics. Quenching of electronically excited N2 results in fast gas heating and the onset of a thermal-ionisation instability, contracting the discharge volume. The onset of a thermal-ionisation instability driven by vibrational excitation pathways is found to facilitate significantly higher N2 conversion (i.e. dissociation to atomic N2 ) compared to pre-instability conditions, emphasizing the potential utility of this dynamic in future fixation applications. The instability onset is found to be instigated by super-elastic heating of the electron energy distribution tail via vibrationally excited N2 . Radial contraction of the discharge to the skin depth is found to occur post instability, while the axial elongation is found to be temporarily contracted during the thermal instability onset. An increase in power reflection during the thermal instability onset eventually limits the destabilising effects of exothermic electronically excited N2 quenching. Translational and vibrational temperature reach a quasi-non-equilibrium after the discharge contraction, with translational temperatures reaching ∼1200 K at the pulse end, while vibrational temperatures are found in near equilibrium with the electron energy (1 eV, or ∼11 600 K). This first description of the importance of electronically excited N2 quenching in thermal instabilities gives an additional fundamental understanding of N2 plasma behaviour in pulsed MW context, and thereby brings the eventual implementation of this novel N2 fixation method one step closer.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.302
DOI: 10.1088/1361-6595/abf1d6
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Bahnamiri OS, Verheyen C, Snyders R, Bogaerts A, Britun N (2021) Nitrogen fixation in pulsed microwave discharge studied by infrared absorption combined with modelling. 065007
Abstract: A pulsed microwave surfaguide discharge operating at 2.45 GHz was used for the conversion of molecular nitrogen into valuable compounds in several gas mixtures: N2 :O2 , N2 :O2 :CO2 and N2 :CO2 . The ro-vibrational absorption bands of the molecular species were monitored by a Fourier transform infrared apparatus in the post-discharge region in order to evaluate the relative number density of species, specifically NO production. The effects of specific energy input, pulse frequency, gas flow fraction, gas admixture and gas flow rate were studied for better understanding and optimization of the NO production yield and the corresponding energy cost (EC). By both the experiment and modelling, a highest NO yield is obtained at N2 :O2 (1:1) gas ratio in N2 :O2 mixture. The NO yield reveals a small growth followed by saturation when pulse repetition frequency increases. The energy efficiency start decreasing after the energy input reaches about 5 eV/molec, whereas the NO yield rises steadily at the same time. The lowest EC of about 8 MJ mol−1 corresponding to the yield and the energy efficiency of about 7% and 1% are found, respectively, in an optimum discharge condition in our case.
Keywords: A1 Journal Article;nitrogen fixation; pulsed microwave discharge; FTIR spectroscopy; discharge modelling; vibrational excitation; NO yield; energy cost; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 3.302
DOI: 10.1088/1361-6595/abff0e
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“Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics”. Fukuhara S, Bal KM, Neyts EC, Shibuta Y, Computational Materials Science 177, 109581 (2020). http://doi.org/10.1016/j.commatsci.2020.109581
Abstract: The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.3
DOI: 10.1016/j.commatsci.2020.109581
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“Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences”. Cordeiro RM, Yusupov M, Razzokov J, Bogaerts A, Journal Of Physical Chemistry B 124, 1082 (2020). http://doi.org/10.1021/acs.jpcb.9b08172
Abstract: Nitrogen oxyanions and oxyacids are important agents in atmospheric chemistry and medical biology. Although their chemical behavior in solution is relatively well understood, they may behave very differently at the water/air interface of atmospheric aerosols or at the membrane/water interface of cells. Here, we developed a fully classical model for molecular dynamics simulations of NO3−, NO2−, HNO3, and HNO2 in the framework of the GROMOS 53A6 and 54A7 force field versions. The model successfully accounted for the poorly structured solvation shell and ion pairing tendency of NO3−. Accurate pure-liquid properties and hydration free energies were obtained for the oxyacids. Simulations at the water/air interface showed a local enrichment of HNO3 and depletion of NO3−. The effect was discussed in light of earlier spectroscopic data and ab initio calculations, suggesting that HNO3 behaves as a weaker acid at the surface of water. Our model will hopefully allow for efficient and accurate simulations of nitrogen oxyanions and oxyacids in solution and at microheterogeneous interface environments.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.3
DOI: 10.1021/acs.jpcb.9b08172
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“Evaluation of time-of-flight secondary ion mass spectrometry for metal contamination monitoring on wafer surfaces”. de Witte H, de Gendt S, Douglas M, Conard T, Kenis K, Mertens PW, Vandervorst W, Gijbels R, Journal of the electrochemical society 147, 13 (2000). http://doi.org/10.1149/1.1393457
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.259
Times cited: 14
DOI: 10.1149/1.1393457
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“Behavior of the sputtered copper atoms, ions and excited species in a radio-frequency and direct current glow discharge”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 55, 279 (2000). http://doi.org/10.1016/S0584-8547(00)00142-7
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 17
DOI: 10.1016/S0584-8547(00)00142-7
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“Calculation of crater profiles on a flat cathode in a direct current glow discharge, and comparison with experiment”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 52, 765 (1997)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 42
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“Calculation of rate constants for asymmetric charge transfer, and their effect on relative sensitivity factors in glow discharge mass spectrometry”. Bogaerts A, Temelkov KA, Vuchkov NK, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 62, 325 (2007). http://doi.org/10.1016/j.sab.2007.03.010
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 28
DOI: 10.1016/j.sab.2007.03.010
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“Collisional-radiative model for the sputtered copper atoms and ions in a direct current argon glow discharge”. Bogaerts A, Gijbels R, Carman RJ, Spectrochimica acta: part B : atomic spectroscopy 53, 1679 (1998). http://doi.org/10.1016/S0584-8547(98)00201-8
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 71
DOI: 10.1016/S0584-8547(98)00201-8
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“Colloquium Spectroscopicum Internationale 34, Antwerp (Belgium), 4-9 September 2005: preface”. Bogaerts A, Janssens K, van Grieken R, Spectrochimica acta: part B : atomic spectroscopy 61, 373 (2006). http://doi.org/10.1016/j.sab.2006.04.011
Keywords: Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 2
DOI: 10.1016/j.sab.2006.04.011
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“Comparison between a radio-frequency and direct current glow discharge in argon by a hybrid Monte Carlo-fluid model for electrons, argon ions and fast argon atoms”. Bogaerts A, Gijbels R, Goedheer W, Spectrochimica acta: part B : atomic spectroscopy 54, 1335 (1999). http://doi.org/10.1016/S0584-8547(99)00080-4
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 11
DOI: 10.1016/S0584-8547(99)00080-4
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“Comparison of argon and neon as discharge gases in a direct current glow discharge: a mathematical simulation”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 52, 553 (1997)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 13
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“Comparison of calculated and measured optical emission intensities in a direct current argon-copper glow discharge”. Bogaerts A, Donko Z, Kutasi K, Bano G, Pinhao N, Pinheiro M, Spectrochimica acta: part B : atomic spectroscopy 55, 1465 (2000). http://doi.org/10.1016/S0584-8547(00)00253-6
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 33
DOI: 10.1016/S0584-8547(00)00253-6
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“Comparison of modeling calculations with experimental results for direct current glow discharge optical emission spectrometry”. Bogaerts A, Wilken L, Hoffmann V, Gijbels R, Wetzig K, Spectrochimica acta: part B : atomic spectroscopy 56, 551 (2001). http://doi.org/10.1016/S0584-8547(01)00220-8
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 16
DOI: 10.1016/S0584-8547(01)00220-8
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“Comparison of modeling calculations with experimental results for rf glow discharge optical emission spectrometry”. Bogaerts A, Wilken L, Hoffmann V, Gijbels R, Wetzig K, Spectrochimica acta: part B : atomic spectroscopy 57, 109 (2002). http://doi.org/10.1016/S0584-8547(01)00357-3
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 14
DOI: 10.1016/S0584-8547(01)00357-3
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“Comprehensive description of a Grimm-type glow discharge source used for optical emission spectrometry: a mathematical simulation”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 53, 437 (1998). http://doi.org/10.1016/S0584-8547(97)00148-1
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 46
DOI: 10.1016/S0584-8547(97)00148-1
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“Computer simulations of crater profiles in glow discharge optical emission spectrometry: comparison with experiments and investigation of the underlying mechanisms”. Bogaerts A, Verscharen W, Steers E, Spectrochimica acta: part B : atomic spectroscopy 59, 1403 (2004). http://doi.org/10.1016/j.sab.2004.06.005
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 14
DOI: 10.1016/j.sab.2004.06.005
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“Computer simulations of sample chambers for laser ablation-inductively coupled plasma spectrometry”. Bleiner D, Bogaerts A, Spectrochimica acta: part B : atomic spectroscopy 62, 155 (2007). http://doi.org/10.1016/j.sab.2007.02.010
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
DOI: 10.1016/j.sab.2007.02.010
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“Description of the argon-excited levels in a radio-frequency and direct current glow discharge”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 55, 263 (2000). http://doi.org/10.1016/S0584-8547(00)00143-9
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 24
DOI: 10.1016/S0584-8547(00)00143-9
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“Design analysis of a laser ablation cell for inductively coupled plasma mass spectrometry by numerical simulation”. Autrique D, Bogaerts A, Lindner H, Garcia CC, Niemax K, Spectrochimica acta: part B : atomic spectroscopy 63, 257 (2008). http://doi.org/10.1016/j.sab.2007.11.032
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 26
DOI: 10.1016/j.sab.2007.11.032
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“Double pulse laser ablation and laser induced breakdown spectroscopy: a modeling investigation”. Bogaerts A, Chen Z, Autrique D, Spectrochimica acta: part B : atomic spectroscopy 63, 746 (2008). http://doi.org/10.1016/j.sab.2008.04.005
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 56
DOI: 10.1016/j.sab.2008.04.005
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“Effect of laser parameters on laser ablation and laser-induced plasma formation: a numerical modeling investigation”. Bogaerts A, Chen Z, Spectrochimica acta: part B : atomic spectroscopy 60, 1280 (2005). http://doi.org/10.1016/j.sab.2005.06.009
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 165
DOI: 10.1016/j.sab.2005.06.009
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“Effects of oxygen addition to argon glow discharges: a hybrid Monte Carlo-fluid modeling investigation”. Bogaerts A, Spectrochimica acta: part B : atomic spectroscopy 64, 1266 (2009). http://doi.org/10.1016/j.sab.2009.10.003
Abstract: A hybrid model is developed for describing the effects of oxygen addition to argon glow discharges. The species taken into account in the model include Ar atoms in the ground state and the metastable level, O2 gas molecules in the ground state and two metastable levels, O atoms in the ground state and one metastable level, O3 molecules, Ar+, O+, O2+ and O− ions, as well as the electrons. The hybrid model consists of a Monte Carlo model for electrons and fluid models for the other plasma species. In total, 87 different reactions between the various plasma species are taken into account. Calculation results include the species densities and the importance of their production and loss processes, as well as the dissociation degree of oxygen. The effect of different O2 additions on these calculation results, as well as on the sputtering rates, is discussed.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 39
DOI: 10.1016/j.sab.2009.10.003
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“Fundamental aspects and applications of glow discharge spectrometric techniques”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 53, 1 (1998). http://doi.org/10.1016/S0584-8547(97)00122-5
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 49
DOI: 10.1016/S0584-8547(97)00122-5
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“Fundamental studies on a planar-cathode direct current glow discharge: part 1: characterization via laser scattering techniques”. Gamez G, Bogaerts A, Andrade F, Hieftje GM, Spectrochimica acta: part B : atomic spectroscopy 59, 435 (2004). http://doi.org/10.1016/j.sab.2003.12.002
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 24
DOI: 10.1016/j.sab.2003.12.002
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“Fundamental studies on a planar-cathode direct current glow discharge: part 2: numerical modeling and comparison with laser scattering experiments”. Bogaerts A, Gijbels R, Gamez G, Hieftje GM, Spectrochimica acta: part B : atomic spectroscopy 59, 449 (2004). http://doi.org/10.1016/j.sab.2003.12.001
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 26
DOI: 10.1016/j.sab.2003.12.001
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“Gas discharge plasmas and their applications”. Bogaerts A, Neyts E, Gijbels R, van der Mullen J, Spectrochimica acta: part B : atomic spectroscopy 57, 609 (2002). http://doi.org/10.1016/S0584-8547(01)00406-2
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 462
DOI: 10.1016/S0584-8547(01)00406-2
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“Hybrid model for a cylindrical hollow cathode glow discharge and comparison with experiments”. Baguer N, Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 57, 311 (2002). http://doi.org/10.1016/S0584-8547(01)00385-8
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 31
DOI: 10.1016/S0584-8547(01)00385-8
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“Hybrid Monte Carlo: fluid model for studying the effects of nitrogen addition to argon glow discharges”. Bogaerts A, Spectrochimica acta: part B : atomic spectroscopy 64, 126 (2009). http://doi.org/10.1016/j.sab.2008.11.004
Abstract: A computer model is developed for describing argon/nitrogen glow discharges. The species taken into account in the model include electrons, Ar atoms in the ground state and in the 4s metastable levels, N2 molecules in the ground state and in six different electronically excited levels, N atoms, Ar+ ions, N+, N2+, N3+ and N4+ ions. The fast electrons are simulated with a Monte Carlo model, whereas all other species are treated in a fluid model. 74 different chemical reactions are considered in the model. The calculation results include the densities of all the different plasma species, as well as information on their production and loss processes. The effect of different N2 additions, in the range between 0.1 and 10%, is investigated.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 49
DOI: 10.1016/j.sab.2008.11.004
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“Hybrid Monte-Carlo-fluid modeling network for an argon/hydrogen direct current glow discharge”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 57, 1071 (2002). http://doi.org/10.1016/S0584-8547(02)00047-2
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 68
DOI: 10.1016/S0584-8547(02)00047-2
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