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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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“Calculation of the gas flow and its effect on the plasma characteristics for a modified Grimm-type glow discharge cell”. Bogaerts A, Okhrimovskyy A, Gijbels R, Journal of analytical atomic spectrometry 17, 1076 (2002). http://doi.org/10.1039/b200746k
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 39
DOI: 10.1039/b200746k
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“Can plasma spectrochemistry assist in improving the accuracy of chemical analysis?”.Adams F, Adriaens A, Bogaerts A, Analytica chimica acta 456, 63 (2002). http://doi.org/10.1016/S0003-2670(02)00010-7
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.95
Times cited: 6
DOI: 10.1016/S0003-2670(02)00010-7
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“Carbon dioxide splitting in a dielectric barrier discharge plasma : a combined experimental and computational study”. Aerts R, Somers W, Bogaerts A, Chemsuschem 8, 702 (2015). http://doi.org/10.1002/cssc.201402818
Abstract: Plasma technology is gaining increasing interest for the splitting of CO2 into CO and O2. We have performed experiments to study this process in a dielectric barrier discharge (DBD) plasma with a wide range of parameters. The frequency and dielectric material did not affect the CO2 conversion and energy efficiency, but the discharge gap can have a considerable effect. The specific energy input has the most important effect on the CO2 conversion and energy efficiency. We have also presented a plasma chemistry model for CO2 splitting, which shows reasonable agreement with the experimental conversion and energy efficiency. This model is used to elucidate the critical reactions that are mostly responsible for the CO2 conversion. Finally, we have compared our results with other CO2 splitting techniques and we identified the limitations as well as the benefits and future possibilities in terms of modifications of DBD plasmas for greenhouse gas conversion in general.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.226
Times cited: 131
DOI: 10.1002/cssc.201402818
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“Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations”. Neyts EC, Shibuta Y, van Duin ACT, Bogaerts A, ACS nano 4, 6665 (2010). http://doi.org/10.1021/nn102095y
Abstract: Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 13.942
Times cited: 129
DOI: 10.1021/nn102095y
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“Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study”. Neyts EC, van Duin ACT, Bogaerts A, Journal of the American Chemical Society 133, 17225 (2011). http://doi.org/10.1021/ja204023c
Abstract: The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 13.858
Times cited: 116
DOI: 10.1021/ja204023c
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“Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition”. Mortet V, Zhang L, Echert M, Soltani A, d' Haen J, Douheret O, Moreau M, Osswald S, Neyts E, Troadec D, Wagner P, Bogaerts A, Van Tendeloo G, Haenen K, Materials Research Society symposium proceedings (2009). http://doi.org/10.1557/PROC-1203-J05-03
Abstract: Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data.
Keywords: A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1557/PROC-1203-J05-03
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“Cluster issue on plasma modelling”. van Dijk J, Kroesen GMW, Bogaerts A London (2009).
Keywords: ME3 Book as editor; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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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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“Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation”. Wendelen W, Dzhurakhalov AA, Peeters FM, Bogaerts A, The journal of physical chemistry: C : nanomaterials and interfaces 114, 5652 (2010). http://doi.org/10.1021/jp907385n
Abstract: The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions.
Keywords: A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 2
DOI: 10.1021/jp907385n
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“Combining molecular dynamics with Monte Carlo simulations : implementations and applications”. Neyts EC, Bogaerts A, Theoretical chemistry accounts : theory, computation, and modeling 132, 1320 (2013). http://doi.org/10.1007/s00214-012-1320-x
Abstract: In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.89
Times cited: 27
DOI: 10.1007/s00214-012-1320-x
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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 electrostatic and electromagnetic simulations for very high frequency plasmas”. Zhang Y-R, Xu X, Zhao S-X, Bogaerts A, Wang Y-N, Physics of plasmas 17, 113512 (2010). http://doi.org/10.1063/1.3519515
Abstract: A two-dimensional self-consistent fluid model combined with the full set of Maxwell equations is developed to investigate an argon capacitively coupled plasma, focusing on the electromagnetic effects on the discharge characteristics at various discharge conditions. The results indicate that there exist distinct differences in plasma characteristics calculated with the so-called electrostatic model (i.e., without taking into account the electromagnetic effects) and the electromagnetic model (which includes the electromagnetic effects), especially at very high frequencies. Indeed, when the excitation source is in the high frequency regime and the electromagnetic effects are taken into account, the plasma density increases significantly and meanwhile the ionization rate evolves to a very different distribution when the electromagnetic effects are dominant. Furthermore, the dependence of the plasma characteristics on the voltage and pressure is also investigated, at constant frequency. It is observed that when the voltage is low, the difference between these two models becomes more obvious than at higher voltages. As the pressure increases, the plasma density profiles obtained from the electromagnetic model smoothly shift from edge-peaked over uniform to a broad maximum in the center. In addition, the edge effect becomes less pronounced with increasing frequency and pressure, and the skin effect rather than the standing-wave effect becomes dominant when the voltage is high.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.115
Times cited: 30
DOI: 10.1063/1.3519515
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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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“Comprehensive three-dimensional modeling network for a dc glow discharge plasma”. Bogaerts A, Gijbels R, Plasma physics reports 24, 573 (1998)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 0.984
Times cited: 8
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“Computer modeling of plasmas and plasma-surface interactions”. Bogaerts A, Bultinck E, Eckert M, Georgieva V, Mao M, Neyts E, Schwaederlé, L, Plasma processes and polymers 6, 295 (2009). http://doi.org/10.1002/ppap.200800207
Abstract: In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 18
DOI: 10.1002/ppap.200800207
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“Computer modelling of magnetron discharges”. Bogaerts A, Bultinck E, Kolev I, Schwaederlé, L, van Aeken K, Buyle G, Depla D, Journal of physics: D: applied physics 42, 194018 (2009). http://doi.org/10.1088/0022-3727/42/19/194018
Abstract: In this paper, some modelling approaches to describe direct current (dc) magnetron discharges developed in our research groups will be presented, including an analytical model, Monte Carlo simulations for the electrons and for the sputtered atoms, a hybrid Monte Carlo-fluid model and particle-in-cell-Monte Carlo collision simulations. The strengths and limitations of the various modelling approaches will be explained, and some characteristic simulation results will be illustrated. Furthermore, some other simulation methods related to the magnetron device will be briefly explained, more specifically for calculating the magnetic field distribution inside the discharge, and for describing the (reactive) sputtering.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 32
DOI: 10.1088/0022-3727/42/19/194018
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“Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials”. Bogaerts A, Eckert M, Mao M, Neyts E, Journal of physics: D: applied physics 44, 174030 (2011). http://doi.org/10.1088/0022-3727/44/17/174030
Abstract: In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 25
DOI: 10.1088/0022-3727/44/17/174030
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“Computer simulation of an analytical direct current glow discharge in argon: influence of the cell dimensions on the plasma quantities”. Bogaerts A, Gijbels R, Journal of analytical atomic spectrometry 12, 751 (1997)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 21
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“Computer simulations for processing plasmas”. Bogaerts A, de Bleecker K, Georgieva V, Kolev I, Madani M, Neyts E, Plasma processes and polymers 3, 110 (2006). http://doi.org/10.1002/ppap.200500065
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 8
DOI: 10.1002/ppap.200500065
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“Computer simulations of a dielectric barrier discharge used for analytical spectrometry”. Martens T, Bogaerts A, Brok W, van Dijk J, Analytical and bioanalytical chemistry 388, 1583 (2007). http://doi.org/10.1007/s00216-007-1269-0
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.431
Times cited: 28
DOI: 10.1007/s00216-007-1269-0
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“Computer simulations of argon-hydrogen Grimm-type glow discharges”. Bogaerts A, Journal of analytical atomic spectrometry 23, 1476 (2008). http://doi.org/10.1039/b810599e
Abstract: Computer simulations have been performed to describe the effect of small admixtures of hydrogen to an argon glow discharge in the Grimm-type configuration. The two-dimensional density profiles of the various plasma species (i.e., electrons, Ar+, ArH+, H+, H2+ and H3+ ions, H atoms and H2 molecules, Ar metastable atoms and sputtered Cu atoms) are presented for 1% H2 added to the argon glow discharge, and the effect of different H2 additions (varying between 0.1 and 10%) on the species densities, the hydrogen dissociation degree, and the sputtering process, are investigated. Finally, the relative contributions of various production and loss processes for the different plasma species are calculated.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 23
DOI: 10.1039/b810599e
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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 laser ablation sample introduction for plasma-source elemental microanalysis”. Bleiner D, Bogaerts A, Journal of analytical atomic spectrometry 21, 1161 (2006). http://doi.org/10.1039/b607627k
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 22
DOI: 10.1039/b607627k
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