“Simulation and experimental studies on plasma temperature, flow velocity, and injector diameter effects for an inductively coupled plasma”. Lindner H, Murtazin A, Groh S, Niemax K, Bogaerts A, Analytical chemistry 83, 9260 (2011). http://doi.org/10.1021/ac201699q
Abstract: An inductively coupled plasma (ICP) is analyzed by means of experiments and numerical simulation. Important plasma properties are analyzed, namely, the effective temperature inside the central channel and the mean flow velocity inside the plasma. Furthermore, the effect of torches with different injector diameters is studied by the model. The temperature inside the central channel is determined from the end-on collected line-to-background ratio in dependence of the injector gas flow rates. Within the limits of 3% deviation, the results of the simulation and the experiments are in good agreement in the range of flow rates relevant for the analysis of relatively large droplets, i.e., 50 μm. The deviation increases for higher gas flow rates but stays below 6% for all flow rates studied. The velocity of the gas inside the coil region was determined by side-on analyte emission measurements with single monodisperse droplet introduction and by the analysis of the injector gas path lines in the simulation. In the downstream region significantly higher velocities were found than in the upstream region in both the simulation and the experiment. The quantitative values show good agreement in the downstream region. In the upstream region, deviations were found in the absolute values which can be attributed to the flow conditions in that region and because the methods used for velocity determination are not fully consistent. Eddy structures are found in the simulated flow lines. These affect strongly the way taken by the path lines of the injector gas and they can explain the very long analytical signals found in the experiments at low flow rates. Simulations were performed for different injector diameters in order to find conditions where good analyte transport and optimum signals can be expected. The results clearly show the existence of a transition flow rate which marks the lower limit for effective analyte transport conditions through the plasma. A rule-of-thumb equation was extracted from the results from which the transition flow rate can be estimated for different injector diameters and different injector gas compositions.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 34
DOI: 10.1021/ac201699q
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“Improving the performance of gliding arc plasma-catalytic dry reforming via a new post-plasma tubular catalyst bed”. Xu W, Buelens LC, Galvita VV, Bogaerts A, Meynen V, Journal of CO2 Utilization 83, 102820 (2024). http://doi.org/10.1016/j.jcou.2024.102820
Abstract: A combination of a gliding arc plasmatron (GAP) reactor and a newly designed tubular catalyst bed (N-bed) was applied to investigate the post-plasma catalytic (PPC) effect for dry reforming of methane (DRM). As comparison, a traditional plasma catalyst bed (T-bed) was also utilized. The post-plasma catalytic effect of a Ni-based mixed oxide (Ni/MO) catalyst with a thermal catalytic performance of 77% CO2 and 86% CH4 conversion at 700 ℃ was studied. Although applying the T-bed had little effect on plasma based CO2 and CH4 conversion, an increase in selectivity to H2 was obtained with a maximum value of 89% at a distance of 2 cm. However, even when only α-Al2O3 packing material was used in the N-bed configuration, compared to the plasma alone and the T-bed, an increase of the CO2 and CH4 conversion from 53% and 53% to 69% and 69% to 83% was achieved. Addition of the Ni/MO catalyst further enhanced the DRM reaction, resulting in conversions of 79% for CO2 and 91% for
CH4. Hence, although no insulation nor external heating was applied to the N-bed post plasma, it provides a slightly better conversion than the thermal catalytic performance with the same catalyst, while being fully electrically driven. In addition, an enhanced CO selectivity to 96% was obtained and the energy cost was reduced from ~ 6 kJ/L (plasma alone) to 4.3 kJ/L. To our knowledge, it is the first time that a post-plasma catalytic system achieves this excellent catalytic performance for DRM without extra external heating or insulation.
Keywords: A1 Journal Article; Dry reforming Gliding arc plasma Plasma catalytic DRM Ni-based mixed oxide Post-plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 7.7
DOI: 10.1016/j.jcou.2024.102820
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“Collisional-radiative model for an argon glow discharge”. Bogaerts A, Gijbels R, Vlcek J, Journal of applied physics 84, 121 (1998). http://doi.org/10.1063/1.368009
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 138
DOI: 10.1063/1.368009
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“Atomic spectroscopy”. Bings NH, Bogaerts A, Broekaert JAC, Analytical chemistry 85, 670 (2013). http://doi.org/10.1021/ac3031459
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 29
DOI: 10.1021/ac3031459
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“Is a catalyst always beneficial in plasma catalysis? Insights from the many physical and chemical interactions”. Loenders B, Michiels R, Bogaerts A, Journal of Energy Chemistry 85, 501 (2023). http://doi.org/10.1016/j.jechem.2023.06.016
Abstract: Plasma-catalytic dry reforming of CH4 (DRM) is promising to convert the greenhouse gasses CH4 and CO2 into value-added chemicals, thus simultaneously providing an alternative to fossil resources as feedstock for the chemical industry. However, while many experiments have been dedicated to plasma-catalytic DRM, there is no consensus yet in literature on the optimal choice of catalyst for targeted products, because the underlying mechanisms are far from understood. Indeed, plasma catalysis is very complex, as it encompasses various chemical and physical interactions between plasma and catalyst, which depend on many parameters. This complexity hampers the comparison of experimental results from different studies, which, in our opinion, is an important bottleneck in the further development of this promising research field. Hence, in this perspective paper, we describe the important physical and chemical effects that should be accounted for when designing plasma-catalytic experiments in general, highlighting the need for standardized experimental setups, as well as careful documentation of packing properties and reaction conditions, to further advance this research field. On the other hand, many parameters also create many windows of opportunity for further optimizing plasma-catalytic systems. Finally, various experiments also reveal the lack of improvement in plasma catalysis compared to plasma-only, specifically for DRM, but the underlying mechanisms are unclear. Therefore, we present our newly developed coupled plasma-surface kinetics model for DRM, to provide more insight in the underlying reasons. Our model illustrates that transition metal catalysts can adversely affect plasmacatalytic DRM, if radicals dominate the plasma-catalyst interactions. Thus, we demonstrate that a good understanding of the plasma-catalyst interactions is crucial to avoiding conditions at which these interactions negatively affect the results, and we provide some recommendations for improvement. For instance, we believe that plasma-catalytic DRM may benefit more from higher reaction temperatures, at which vibrational excitation can enhance the surface reactions.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 13.1
DOI: 10.1016/j.jechem.2023.06.016
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“Modeling of ionization of argon in an analytical capacitively coupled radio-frequency glow discharge”. Bogaerts A, Yan M, Gijbels R, Goedheer W, Journal of applied physics 86, 2990 (1999). http://doi.org/10.1063/1.371159
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 18
DOI: 10.1063/1.371159
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“Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals”. Neyts E, Bogaerts A, van de Sanden MCM, Journal of physics : conference series 86, 12020 (2007). http://doi.org/10.1088/1742-6596/86/1/012020
Abstract: Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 22
DOI: 10.1088/1742-6596/86/1/012020
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“Role of Ar2+ and Ar+2 ions in a direct current argon glow discharge: a numerical description”. Bogaerts A, Gijbels R, Journal of applied physics 86, 4124 (1999). http://doi.org/10.1063/1.371337
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 50
DOI: 10.1063/1.371337
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“Plasma-based CO2 conversion: How to correctly analyze the performance?”.Wanten B, Vertongen R, De Meyer R, Bogaerts A, Journal of Energy Chemistry 86, 180 (2023). http://doi.org/10.1016/j.jechem.2023.07.005
Keywords: A1 journal article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 13.1
DOI: 10.1016/j.jechem.2023.07.005
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“Meta-analysis of CO₂, conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database”. Salden A, Budde M, Garcia-Soto CA, Biondo O, Barauna J, Faedda M, Musig B, Fromentin C, Nguyen-Quang M, Philpott H, Hasrack G, Aceto D, Cai Y, Jury FA, Bogaerts A, Da Costa P, Engeln R, Galvez ME, Gans T, Garcia T, Guerra V, Henriques C, Motak M, Navarro MV, Parvulescu VI, Van Rooij G, Samojeden B, Sobota A, Tosi P, Tu X, Guaitella O, Journal of energy chemistry 86, 318 (2023). http://doi.org/10.1016/J.JECHEM.2023.07.022
Abstract: This paper brings the comparison of performances of CO2 conversion by plasma and plasma-assisted catalysis based on the data collected from literature in this field, organised in an open access online data-base. This tool is open to all users to carry out their own analyses, but also to contributors who wish to add their data to the database in order to improve the relevance of the comparisons made, and ultimately to improve the efficiency of CO2 conversion by plasma-catalysis. The creation of this database and data-base user interface is motivated by the fact that plasma-catalysis is a fast-growing field for all CO2 con-version processes, be it methanation, dry reforming of methane, methanolisation, or others. As a result of this rapid increase, there is a need for a set of standard procedures to rigorously compare performances of different systems. However, this is currently not possible because the fundamental mechanisms of plasma-catalysis are still too poorly understood to define these standard procedures. Fortunately how-ever, the accumulated data within the CO2 plasma-catalysis community has become large enough to war-rant so-called “big data” studies more familiar in the fields of medicine and the social sciences. To enable comparisons between multiple data sets and make future research more effective, this work proposes the first database on CO2 conversion performances by plasma-catalysis open to the whole community. This database has been initiated in the framework of a H2020 European project and is called the “PIONEER DataBase”. The database gathers a large amount of CO2 conversion performance data such as conversion rate, energy efficiency, and selectivity for numerous plasma sources coupled with or without a catalyst. Each data set is associated with metadata describing the gas mixture, the plasma source, the nature of the catalyst, and the form of coupling with the plasma. Beyond the database itself, a data extraction tool with direct visualisation features or advanced filtering functionalities has been developed and is available online to the public. The simple and fast visualisation of the state of the art puts new results into context, identifies literal gaps in data, and consequently points towards promising research routes. More advanced data extraction illustrates the impact that the database can have in the understanding of plasma-catalyst coupling. Lessons learned from the review of a large amount of literature during the setup of the database lead to best practice advice to increase comparability between future CO2 plasma-catalytic studies. Finally, the community is strongly encouraged to contribute to the database not only to increase the visibility of their data but also the relevance of the comparisons allowed by this tool. (c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. This is an open access article under the CC BY license (http://creati- vecommons.org/licenses/by/4.0/).
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 13.1
DOI: 10.1016/J.JECHEM.2023.07.022
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“Calculation of gas heating in direct current argon glow discharges”. Bogaerts A, Gijbels R, Serikov VV, Journal of applied physics 87, 8334 (2000). http://doi.org/10.1063/1.373545
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 63
DOI: 10.1063/1.373545
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“Spatial behavior of energy relaxation of electrons in capacitively coupled discharges: comparison between Ar and SiH4”. Yan M, Bogaerts A, Gijbels R, Goedheer WJ, Journal of applied physics 87, 3628 (2000). http://doi.org/10.1063/1.372392
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 14
DOI: 10.1063/1.372392
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“Aromatic ring generation as a dust precursor in acetylene discharges”. de Bleecker K, Bogaerts A, Goedheer W, Applied physics letters 88, 151501 (2006). http://doi.org/10.1063/1.2193796
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 20
DOI: 10.1063/1.2193796
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“Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals”. Neyts E, Bogaerts A, van de Sanden MCM, Applied physics letters 88, 141922 (2006). http://doi.org/10.1063/1.2193803
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 35
DOI: 10.1063/1.2193803
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“Ion Clouds in the Inductively Coupled Plasma Torch: A Closer Look through Computations”. Aghaei M, Lindner H, Bogaerts A, Analytical chemistry 88, 8005 (2016). http://doi.org/10.1021/acs.analchem.6b01189
Abstract: We have computationally investigated the introduction of copper elemental particles in an inductively coupled plasma torch connected to a sampling cone, including for the first time the ionization of the sample. The sample is inserted as liquid particles, which are followed inside the entire torch, i.e., from the injector inlet up to the ionization and reaching the sampler. The spatial position of the ion clouds inside the torch as well as detailed information on the copper species fluxes at the position of the sampler orifice and the exhausts of the torch are provided. The effect of on- and off-axis injection is studied. We clearly show that the ion clouds of on-axis injected material are located closer to the sampler with less radial diffusion. This guarantees a higher transport efficiency through the sampler cone. Moreover, our model reveals the optimum ranges of applied power and flow rates, which ensure the proper position of ion clouds inside the torch, i.e., close enough to the sampler to increase the fraction that can enter the mass spectrometer and with minimum loss of material toward the exhausts as well as a sufficiently high plasma temperature for efficient ionization.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 9
DOI: 10.1021/acs.analchem.6b01189
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“Phase explosion in atmospheric pressure infrared laser ablation from water-rich targets”. Chen Z, Bogaerts A, Vertes A, Applied physics letters 89, 041503 (2006). http://doi.org/10.1063/1.2243961
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 32
DOI: 10.1063/1.2243961
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“1D fluid model for an rf methane plasma of interest in deposition of diamond-like carbon layers”. Herrebout D, Bogaerts A, Yan M, Goedheer W, Dekempeneer E, Gijbels R, Journal of applied physics 90, 570 (2001). http://doi.org/10.1063/1.1378059
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 83
DOI: 10.1063/1.1378059
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“Impact of the Particle Diameter on Ion Cloud Formation from Gold Nanoparticles in ICPMS”. Fuchs J, Aghaei M, Schachel TD, Sperling M, Bogaerts A, Karst U, Analytical chemistry 90, 10271 (2018). http://doi.org/10.1021/acs.analchem.8b02007
Abstract: The unique capabilities of microsecond dwell time (DT) single-particle inductively coupled plasma mass spectrometry (spICPMS) were utilized to characterize the cloud of ions generated from the introduction of suspensions of gold nanoparticles (AuNPs) into the plasma. A set of narrowly distributed particles with diameters ranging from 15.4 to 100.1 nm was synthesized and characterized according to established protocols. Statistically significant numbers of the short transient spICPMS events were evaluated by using 50 μs DT for their summed intensity, maximum intensity, and duration, of which all three were found to depend on the particle diameter. The summed intensity increases from 10 to 1661 counts and the maximum intensity from 6 to 309 counts for AuNPs with diameters from 15.4 to 83.2 nm. The event duration rises from 322 to 1007 μs upon increasing AuNP diameter. These numbers represent a comprehensive set of key data points of the ion clouds generated in ICPMS from AuNPs. The extension of event duration is of high interest to appoint the maximum possible particle number concentration at which separation of consecutive events in spICPMS can still be achieved. Moreover, the combined evaluation of all above-mentioned ion cloud characteristics can explain the regularly observed prolonged single-particle events. The transport and ionization behavior of AuNPs in the ICP was also computationally modeled to gain insight into the size-dependent signal generation. The simulated data reveals that the plasma temperature, and therefore the point of ionization of the particles, is the same for all diameters. However, the maximum number density of Au+, as well as the extent of the ion cloud, depends on the particle diameter, in agreement with the experimental data, and it provides an adequate explanation for the observed ion cloud characteristics.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 5
DOI: 10.1021/acs.analchem.8b02007
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“Analysis of Short-Lived Reactive Species in Plasma–Air–Water Systems: The Dos and the Do Nots”. Gorbanev Y, Privat-Maldonado A, Bogaerts A, Analytical Chemistry 90, 13151 (2018). http://doi.org/10.1021/acs.analchem.8b03336
Abstract: This Feature addresses the analysis of the reactive species generated by nonthermal atmospheric
pressure plasmas, which are widely employed in industrial and biomedical research, as well as first
clinical applications. We summarize the progress in detection of plasma-generated short-lived
reactive oxygen and nitrogen species in aqueous solutions, discuss the potential and limitations of
various analytical methods in plasma−liquid systems, and provide an outlook on the possible future
research goals in development of short-lived reactive species analysis methods for a general
nonspecialist audience.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 6.32
Times cited: 17
DOI: 10.1021/acs.analchem.8b03336
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“Comparison of a one-dimensional particle-in-cell-Monte Carlo model and a one-dimensional fluid model for a CH4/H2 capacitively coupled radio frequency discharge”. Ivanov V, Proshina O, Rakhimova T, Rakhimov A, Herrebout D, Bogaerts A, Journal of applied physics 91, 6296 (2002). http://doi.org/10.1063/1.1461895
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 26
DOI: 10.1063/1.1461895
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“The dominant role of impurities in the composition of high pressure noble gas plasmas”. Martens T, Bogaerts A, Brok WJM, van Dijk J, Applied physics letters 92, 041504 (2008). http://doi.org/10.1063/1.2839613
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 115
DOI: 10.1063/1.2839613
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“Hybrid modeling network for a helium-argon-copper hollow cathode discharge used for laser applications”. Bogaerts A, Gijbels R, Journal of applied physics 92, 6408 (2002). http://doi.org/10.1063/1.1517751
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 24
DOI: 10.1063/1.1517751
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“Modeling of a capacitively coupled radio-frequency methane plasma: comparison between a one-dimensional and a two-dimensional fluid model”. Herrebout D, Bogaerts A, Yan M, Gijbels R, Goedheer W, Vanhulsel A, Journal of applied physics 92, 2290 (2002). http://doi.org/10.1063/1.1500789
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 15
DOI: 10.1063/1.1500789
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“Particle-in-cell/Monte Carlo simulation of a capacitively coupled radio frequency Ar/Cf4 discharge: effect of gas composition”. Georgieva V, Bogaerts A, Gijbels R, Journal of applied physics 93, 2369 (2003). http://doi.org/10.1063/1.1542920
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 57
DOI: 10.1063/1.1542920
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“Particle-in-cell/Monte Carlo simulations of a low-pressure capacitively coupled radio-frequency discharge: effect of adding H2 to an Ar discharge”. Neyts E, Yan M, Bogaerts A, Gijbels R, Journal of applied physics 93, 5025 (2003). http://doi.org/10.1063/1.1563820
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 15
DOI: 10.1063/1.1563820
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“Study of a hollow cathode glow discharge in He: Monte Carlo-fluid model combined with a transport model for the metastable atoms”. Baguer N, Bogaerts A, Gijbels R, Journal of applied physics 93, 47 (2003). http://doi.org/10.1063/1.1518784
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 24
DOI: 10.1063/1.1518784
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“Flowing Atmospheric Pressure Afterglow for Ambient Ionization: Reaction Pathways Revealed by Modeling”. Aghaei M, Bogaerts A, Analytical Chemistry 93, 6620 (2021). http://doi.org/10.1021/acs.analchem.0c04076
Abstract: We describe the plasma chemistry in a helium flowing atmospheric pressure afterglow (FAPA) used for analytical spectrometry, by means of a quasione-dimensional (1D) plasma chemical kinetics model. We study the effect of typical impurities present in the feed gas, as well as the afterglow in ambient humid air. The model provides the species density profiles in the discharge and afterglow regions and the chemical pathways. We demonstrate that H, N, and O atoms are formed in the discharge region, while the dominant reactive neutral species in the afterglow are O3 and NO. He* and He2* are responsible for Penning ionization of O2, N2, H2O, H2, and N, and especially O and H atoms. Besides, He2+ also contributes to ionization of N2, O2, H2O, and O through charge transfer reactions. From the pool of ions created in the discharge, NO+ and (H2O)3H+ are the dominant ions in the afterglow. Moreover, negatively charged clusters, such as NO3H2O− and NO2H2O−, are formed and their pathway is discussed as well. Our model predictions are in line with earlier observations in the literature about the important reagent ions and provide a comprehensive overview of the underlying pathways. The model explains in detail why helium provides a high analytical sensitivity because of high reagent ion formation by both Penning ionization and charge transfer. Such insights are very valuable for improving the analytical performance of this (and other) ambient desorption/ionization source(s).
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
DOI: 10.1021/acs.analchem.0c04076
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“Numerical study of Ar/CF4/N2 discharges in single and dual frequency capacitively coupled plasma reactors”. Georgieva V, Bogaerts A, Gijbels R, Journal of applied physics 94, 3748 (2003). http://doi.org/10.1063/1.1603348
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 90
DOI: 10.1063/1.1603348
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“Role of the fast Ar atoms, Ar+ ions and metastable Ar atoms in a hollow cathode glow discharge: study by a hybrid model”. Baguer N, Bogaerts A, Gijbels R, Journal of applied physics 94, 2212 (2003). http://doi.org/10.1063/1.1594276
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 19
DOI: 10.1063/1.1594276
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“Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide”. Huygh S, Bogaerts A, van Duin ACT, Neyts EC, Computational materials science 95, 579 (2014). http://doi.org/10.1016/j.commatsci.2014.07.056
Abstract: A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT).
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.292
Times cited: 15
DOI: 10.1016/j.commatsci.2014.07.056
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