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“Editorial”. van Grieken R, Bogaerts A, Janssens K, Spectrochimica acta: part A: molecular spectroscopy 64, 1089 (2006). http://doi.org/10.1016/j.saa.2006.05.011
Keywords: Editorial; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.536
DOI: 10.1016/j.saa.2006.05.011
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“Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC”. Neyts E, Bogaerts A, Gijbels R, Benedikt J, van de Sanden MCM, Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms 228, 315 (2005). http://doi.org/10.1016/j.nimb.2004.10.063
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.109
Times cited: 19
DOI: 10.1016/j.nimb.2004.10.063
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“Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations”. Baguer N, Georgieva V, Calderin L, Todorov IT, van Gils S, Bogaerts A, Journal of crystal growth 311, 4034 (2009). http://doi.org/10.1016/j.jcrysgro.2009.06.034
Abstract: The nucleation and growth of titanium dioxide (TiO2) and zinc oxide (ZnO) thin films on Fe2O3 (hematite), Al2O3 (á-alumina) and SiO2 (á-quartz) are studied by molecular dynamics simulations. The results show the formation of a strong interface region between the substrate and the film in the six systems studied here. A combination of polycrystalline and amorphous phases are observed in the TiO2 films grown on the three substrates. ZnO deposition on the Fe2O3 and Al2O3 crystals yields a monocrystalline film growth. The ZnO film deposited on the SiO2 crystal exhibits less crystallinity. The simulation results are compared with experimental results available in the literature.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.751
Times cited: 23
DOI: 10.1016/j.jcrysgro.2009.06.034
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“CO2-CH4 conversion and syngas formation at atmospheric pressure using a multi-electrode dielectric barrier discharge”. Ozkan A, Dufour T, Arnoult G, De Keyzer P, Bogaerts A, Reniers F, Journal of CO2 utilization 9, 74 (2015). http://doi.org/10.1016/j.jcou.2015.01.002
Abstract: The conversion of CO2 and CH4 into value-added chemicals is studied in a new geometry of a dielectric barrier discharge (DBD) with multi-electrodes, dedicated to the treatment of high gas flow rates. Gas chromatography is used to define the CO2 and CH4 conversion as well as the yields of the products of decomposition (CO, O2 and H2) and of recombination (C2H4, C2H6 and CH2O). The influence of three parameters is investigated on the conversion: the CO2 and CH4 flow rates, the plasma power and the nature of the carrier gas (argon or helium). The energy efficiency of the CO2 conversion is estimated and compared with those of similar atmospheric plasma sources. Our DBD reactor shows a good compromise between a good energy efficiency and the treatment of a large CO2 flow rate.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.292
Times cited: 57
DOI: 10.1016/j.jcou.2015.01.002
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“Influence of N2 concentration in a CH4/N2 dielectric barrier discharge used for CH4 conversion into H2”. Snoeckx R, Setareh M, Aerts R, Simon P, Maghari A, Bogaerts A, International journal of hydrogen energy 38, 16098 (2013). http://doi.org/10.1016/j.ijhydene.2013.09.136
Abstract: We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.582
Times cited: 40
DOI: 10.1016/j.ijhydene.2013.09.136
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“Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study”. Neyts E, Tacq M, Bogaerts A, Diamond and related materials 15, 1663 (2006). http://doi.org/10.1016/j.diamond.2006.02.003
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 18
DOI: 10.1016/j.diamond.2006.02.003
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“Monte Carlo method for simulations of adsorbed atom diffusion on a surface”. Liu YH, Neyts E, Bogaerts A, Diamond and related materials 15, 1629 (2006). http://doi.org/10.1016/j.diamond.2006.01.012
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 5
DOI: 10.1016/j.diamond.2006.01.012
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“Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species”. Neyts E, Bogaerts A, Gijbels R, Benedikt J, van den Sanden MCM, Diamond and related materials 13, 1873 (2004). http://doi.org/10.1016/j.diamond.2004.05.011
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.561
Times cited: 53
DOI: 10.1016/j.diamond.2004.05.011
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“Bond switching regimes in nickel and nickel-carbon nanoclusters”. Neyts E, Shibuta Y, Bogaerts A, Chemical physics letters 488, 202 (2010). http://doi.org/10.1016/j.cplett.2010.02.024
Abstract: Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 20
DOI: 10.1016/j.cplett.2010.02.024
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“Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential”. Georgieva V, Todorov IT, Bogaerts A, Chemical physics letters 485, 315 (2010). http://doi.org/10.1016/j.cplett.2009.12.067
Abstract: A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.815
Times cited: 16
DOI: 10.1016/j.cplett.2009.12.067
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“Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study”. Somers W, Bogaerts A, van Duin ACT, Huygh S, Bal KM, Neyts EC, Catalysis today 211, 131 (2013). http://doi.org/10.1016/j.cattod.2013.02.010
Abstract: In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.636
Times cited: 27
DOI: 10.1016/j.cattod.2013.02.010
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“Ion irradiation for improved graphene network formation in carbon nanotube growth”. Neyts EC, Bogaerts A, Carbon 77, 790 (2014). http://doi.org/10.1016/j.carbon.2014.05.083
Abstract: Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 7
DOI: 10.1016/j.carbon.2014.05.083
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“A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation”. Neyts E, Maeyens A, Pourtois G, Bogaerts A, Carbon 49, 1013 (2011). http://doi.org/10.1016/j.carbon.2010.11.009
Abstract: Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 13
DOI: 10.1016/j.carbon.2010.11.009
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“Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation”. Neyts EC, Bogaerts A, Carbon 47, 1028 (2009). http://doi.org/10.1016/j.carbon.2008.12.023
Abstract: The interaction of thermal and hyperthermal Ni ions with gas-phase C60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C60 is characterized in terms of the NiC60 binding sites, complex formation, and the collision and temperature induced deformation of the C60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.337
Times cited: 15
DOI: 10.1016/j.carbon.2008.12.023
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“Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure”. Somers W, Bogaerts A, van Duin ACT, Neyts EC, Applied catalysis : B : environmental 154, 1 (2014). http://doi.org/10.1016/j.apcatb.2014.01.061
Abstract: Methane reforming by plasma catalysis is a complex process that is far from understood. It requires a multidisciplinary approach which ideally takes into account all effects from the plasma on the catalyst, and vice versa. In this contribution, we focus on the interactions of CHx (x = {1,2,3}) radicals that are created in the plasma with several nickel catalyst surfaces. To this end, we perform reactive molecular dynamics simulations, based on the ReaxFF potential, in a wide temperature range of 4001600 K. First, we focus on the H2 formation as a function of temperature and surface structure. We observe that substantial H2 formation is obtained at 1400 K and above, while the role of the surface structure seems limited. Indeed, in the initial stage, the type of nickel surface influences the CH bond breaking efficiency of adsorbed radicals; however, the continuous carbon diffusion into the surface gradually diminishes the surface crystallinity and therefore reduces the effect of surface structure on the H2 formation probability. Furthermore, we have also investigated to what extent the species adsorbed on the catalyst surface can participate in surface reactions more in general, for the various surface structures and as a function of temperature. These results are part of the ongoing research on the methane reforming by plasma catalysis, a highly interesting yet complex alternative to conventional reforming processes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 9.446
Times cited: 23
DOI: 10.1016/j.apcatb.2014.01.061
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“Plasma diagnostics of an analytical Grimm-type glow discharge in argon and in neon: Langmuir probe and optical emission spectroscopy measurements”. Bogaerts A, Quentmeier A, Jakubowski N, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 50, 1337 (1995). http://doi.org/10.1016/0584-8547(95)01356-5
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.176
Times cited: 37
DOI: 10.1016/0584-8547(95)01356-5
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“Experimental determination of the energy distribution of ions bombarding the cathode surface in a glow discharge”. van Straaten M, Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 50, 583 (1995). http://doi.org/10.1016/0584-8547(94)00158-R
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.176
Times cited: 22
DOI: 10.1016/0584-8547(94)00158-R
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“Monte Carlo simulation of an analytical glow discharge: motion of electrons, ions and fast neutrals in the cathode dark space”. Bogaerts A, van Straaten M, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 50, 179 (1995). http://doi.org/10.1016/0584-8547(94)00117-E
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.176
Times cited: 95
DOI: 10.1016/0584-8547(94)00117-E
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“Effect of helium/argon gas ratio in a He-Ar-Cu+ IR hollow-cathode discharge laser : modeling study and comparison with experiments”. Bogaerts A, Grozeva M, Applied physics B : lasers and optics 76, 299 (2003). http://doi.org/10.1007/s00340-002-1093-3
Abstract: The He-Ar-Cu+ IR laser operates in a hollow-cathode discharge, typically in a mixture of helium with a few-% Ar. The population inversion of the Cu+ ion levels, responsible for laser action, is attributed to asymmetric charge transfer between He+ ions and sputtered Cu atoms. The Ar gas is added to promote sputtering of the Cu cathode. In this paper, a hybrid modeling network consisting of several different models for the various plasma species present in a He-Ar-Cu hollow-cathode discharge is applied to investigate the effect of Ar concentration in the gas mixture on the discharge behavior, and to find the optimum He/Ar gas ratio for laser operation. It is found that the densities of electrons, Ar+ ions, Ar-m* metastable atoms, sputtered Cu atoms and Cu+ ions increase upon the addition of more Ar gas, whereas the densities of He+ ions, He-2(+) ions and He-m* metastable atoms drop considerably. The product of the calculated Cu atom and He+ ion densities, which determines the production rate of the upper laser levels, and hence probably also the laser output power, is found to reach a maximum around 1-5% Ar addition. This calculation result is compared to experimental measurements, and reasonable agreement has been reached.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.696
Times cited: 6
DOI: 10.1007/s00340-002-1093-3
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“Axial non-uniformity of longitudinal hollow cathode discharges for laser applications: numerical modeling and comparison with experiments”. Bogaerts A, Grozeva M, Applied physics: B: photo-physics and laser chemistry 75, 731 (2002). http://doi.org/10.1007/s00340-002-1039-9
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.696
Times cited: 8
DOI: 10.1007/s00340-002-1039-9
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“New developments and applications in GDMS”. Bogaerts A, Gijbels R, Fresenius' journal of analytical chemistry 364, 367 (1999). http://doi.org/10.1007/s002160051352
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 17
DOI: 10.1007/s002160051352
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“Three-dimensional modeling of a direct current glow discharge in argon: is it better than one-dimensional modeling?”.Bogaerts A, Gijbels R, Fresenius' journal of analytical chemistry 359, 331 (1997). http://doi.org/10.1007/s002160050582
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 9
DOI: 10.1007/s002160050582
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“Recent trends in solids mass spectrometry: GDMS and other methods”. Gijbels R, Bogaerts A, Fresenius' journal of analytical chemistry 359, 326 (1997). http://doi.org/10.1007/s002160050581
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 5
DOI: 10.1007/s002160050581
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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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“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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“Glow discharge modelling: from basic understanding towards applications”. Bogaerts A, Chen Z, Gijbels R, Surface and interface analysis 35, 593 (2003). http://doi.org/10.1002/sia.1578
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.132
Times cited: 14
DOI: 10.1002/sia.1578
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“Ceramide cross-linking leads to pore formation: Potential mechanism behind CAP enhancement of transdermal drug delivery”. Van der Paal J, Fridman G, Bogaerts A, Plasma processes and polymers 16, 1900122 (2019). http://doi.org/10.1002/PPAP.201900122
Abstract: In recent years, cold atmospheric plasma (CAP) has been proposed as a novel method to enhance transdermal drug delivery, while avoiding tissue damage. However, the underlying mechanism for the increasing skin permeability upon CAP treatment is still undefined. We propose a mechanism in which CAP-generated reactive species induce cross-linking of skin lipids, leading to the generation of nanopores, thereby facilitating the permeation of drug molecules. Molecular dynamics simulations support this proposed mechanism. Furthermore, our results indicate that to achieve maximum enhancement of the permeability, the optimal treatment will depend on the exact lipid composition of the skin, as well as on the CAP source used.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
DOI: 10.1002/PPAP.201900122
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“In-situ chemical trapping of oxygen in the splitting of carbon dioxide by plasma”. Aerts R, Snoeckx R, Bogaerts A, Plasma processes and polymers 11, 985 (2014). http://doi.org/10.1002/ppap.201400091
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 29
DOI: 10.1002/ppap.201400091
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“Reactive molecular dynamics simulations for a better insight in plasma medicine”. Bogaerts A, Yusupov M, Van der Paal J, Verlackt CCW, Neyts EC, Plasma processes and polymers 11, 1156 (2014). http://doi.org/10.1002/ppap.201400084
Abstract: In this review paper, we present several examples of reactive molecular dynamics simulations, which contribute to a better understanding of the underlying mechanisms in plasma medicine on the atomic scale. This includes the interaction of important reactive oxygen plasma species with the outer cell wall of both gram-positive and gram-negative bacteria, and with lipids present in human skin. Moreover, as most biomolecules are surrounded by a liquid biofilm, the behavior of these plasma species in a liquid (water) layer is presented as well. Finally, a perspective for future atomic scale modeling studies is given, in the field of plasma medicine in general, and for cancer treatment in particular.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 22
DOI: 10.1002/ppap.201400084
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“Incorporation of fluorescent dyes in atmospheric pressure plasma coatings for in-line monitoring of coating homogeneity”. Somers W, Dubreuil MF, Neyts EC, Vangeneugden D, Bogaerts A, Plasma processes and polymers 11, 678 (2014). http://doi.org/10.1002/ppap.201300178
Abstract: This paper reports on the incorporation of three commercial fluorescent dyes, i.e., rhodamine 6G, fluorescein, and fluorescent brightener 184, in plasma coatings, by utilizing a dielectric barrier discharge (DBD) reactor, and the subsequent monitoring of the coatings homogeneity based on the emitted fluorescent light. The plasma coatings are qualitatively characterized with fluorescence microscopy, UVvis spectroscopy and profilometry for the determination of the coating thickness. The emitted fluorescent light of the coating correlates to the amount of dye per area, and deviations of these factors can hence be observed by monitoring the intensity of this light. This allows monitoring the homogeneity of the plasma coatings in a fast and simple way, without making major adjustments to the process.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 3
DOI: 10.1002/ppap.201300178
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