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“Removal of alachlor in water by non-thermal plasma: Reactive species and pathways in batch and continuous process”. Wardenier N, Gorbanev Y, Van Moer I, Nikiforov A, Van Hulle SWH, Surmont P, Lynen F, Leys C, Bogaerts A, Vanraes P, Water research 161, 549 (2019). http://doi.org/10.1016/j.watres.2019.06.022
Abstract: Pesticides are emerging contaminants frequently detected in the aquatic environment. In this work, a novel approach combining activated carbon adsorption, oxygen plasma treatment and ozonation was studied for the removal of the persistent chlorinated pesticide alachlor. A comparison was made between the removal efficiency and energy consumption for two different reactor operation modes: batchrecirculation and single-pass mode. The kinetics study revealed that the insufficient removal of alachlor by adsorption was significantly improved in terms of degradation efficiency and energy consumption when combined with the plasma treatment. The best efficiency (ca. 80% removal with an energy cost of 19.4 kWh mÀ3) was found for the single-pass operational mode of the reactor. In the batch-recirculating process, a complete elimination of alachlor by plasma treatment was observed after 30 min of treatment. Analysis of the reactive species induced by plasma in aqueous solutions showed that the decomposition of alachlor mainly occurred through a radical oxidation mechanism, with a minor contribution of long-living oxidants (O3, H2O2). Investigation of the alachlor oxidation pathways revealed six different oxidation mechanisms, including the loss of aromaticity which was never before reported for plasma-assisted degradation of aromatic pesticides. It was revealed that the removal rate and energy cost could be further improved with more than 50% by additional O3 gas bubbling in the solution reservoir.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.942
Times cited: 2
DOI: 10.1016/j.watres.2019.06.022
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“Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study”. Nematollahi P, Neyts EC, Applied surface science 496, 143618 (2019). http://doi.org/10.1016/J.APSUSC.2019.143618
Abstract: The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 2
DOI: 10.1016/J.APSUSC.2019.143618
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“Non-thermal plasma accelerates astrocyte regrowth and neurite regeneration following physical trauma in vitro”. Katiyar KS, Lin A, Fridman A, Keating CE, Cullen DK, Miller V, Applied Sciences 9, 3747 (2019). http://doi.org/10.3390/APP9183747
Abstract: Non-thermal plasma (NTP), defined as a partially ionized gas, is an emerging technology with several biomedical applications, including tissue regeneration. In particular, NTP treatment has been shown to activate endogenous biological processes to promote cell regrowth, differentiation, and proliferation in multiple cell types. However, the effects of this therapy on nervous system regeneration have not yet been established. Accordingly, the current study explored the effects of a nanosecond-pulsed dielectric barrier discharge plasma on neural regeneration. Following mechanical trauma in vitro, plasma was applied either directly to (1) astrocytes alone, (2) neurons alone, or (3) neurons or astrocytes in a non-contact co-culture. Remarkably, we identified NTP treatment intensities that accelerated both neurite regeneration and astrocyte regrowth. In astrocyte cultures alone, an exposure of 20-90 mJ accelerated astrocyte re-growth up to three days post-injury, while neurons required lower treatment intensities (<= 20 mJ) to achieve sub-lethal outgrowth. Following injury to neurons in non-contact co-culture with astrocytes, 20 mJ exposure of plasma to only neurons or astrocytes resulted in increased neurite regeneration at three days post-treatment compared to the untreated, but no enhancement was observed when both cell types were treated. At day seven, although regeneration further increased, NTP did not elicit a significant increase from the control. However, plasma exposure at higher intensities was found to be injurious, underscoring the need to optimize exposure levels. These results suggest that growth-promoting physiological responses may be elicited via properly calibrated NTP treatment to neurons and/or astrocytes. This could be exploited to accelerate neurite re-growth and modulate neuron-astrocyte interactions, thereby hastening nervous system regeneration.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.679
Times cited: 2
DOI: 10.3390/APP9183747
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“On the Anti-Cancer Effect of Cold Atmospheric Plasma and the Possible Role of Catalase-Dependent Apoptotic Pathways”. Bengtson C, Bogaerts A, Cells 9, 2330 (2020). http://doi.org/10.3390/cells9102330
Abstract: Cold atmospheric plasma (CAP) is a promising new agent for (selective) cancer treatment, but the underlying cause of the anti-cancer effect of CAP is not well understood yet. Among different theories and observations, one theory in particular has been postulated in great detail and consists of a very complex network of reactions that are claimed to account for the anti-cancer effect of CAP. Here, the key concept is a reactivation of two specific apoptotic cell signaling pathways through catalase inactivation caused by CAP. Thus, it is postulated that the anti-cancer effect of CAP is due to its ability to inactivate catalase, either directly or indirectly. A theoretical investigation of the proposed theory, especially the role of catalase inactivation, can contribute to the understanding of the underlying cause of the anti-cancer effect of CAP. In the present study, we develop a mathematical model to analyze the proposed catalase-dependent anti-cancer effect of CAP. Our results show that a catalase-dependent reactivation of the two apoptotic pathways of interest is unlikely to contribute to the observed anti-cancer effect of CAP. Thus, we believe that other theories of the underlying cause should be considered and evaluated to gain knowledge about the principles of CAP-induced cancer cell death.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 2
DOI: 10.3390/cells9102330
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“Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂, lattice”. Mehta AN, Mo J, Pourtois G, Dabral A, Groven B, Bender H, Favia P, Caymax M, Vandervorst W, Journal Of Physical Chemistry C 124, 6472 (2020). http://doi.org/10.1021/ACS.JPCC.0C01468
Abstract: Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.7
Times cited: 2
DOI: 10.1021/ACS.JPCC.0C01468
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“Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon”. Foumani AA, Forster DJ, Ghorbanfekr H, Weber R, Graf T, Niknam AR, Applied Surface Science 537, 147775 (2021). http://doi.org/10.1016/J.APSUSC.2020.147775
Abstract: The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 2
DOI: 10.1016/J.APSUSC.2020.147775
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“Indentation of graphene nano-bubbles”. Faraji F, Neek-Amal M, Neyts EC, Peeters FM, Nanoscale 14, 5876 (2022). http://doi.org/10.1039/D2NR01207C
Abstract: Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.7
Times cited: 2
DOI: 10.1039/D2NR01207C
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“Aerosol synthesis and characterization of ultrafine fullerene particles”. van Cleempoel A, Joutsensaari J, Kauppinen E, Gijbels R, Claeys M, Fullerene science and technology 6, 599 (1998). http://doi.org/10.1080/10641229809350223
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1080/10641229809350223
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“Densification of thin a-C: H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study”. Neyts E, Bogaerts A, van de Sanden MCM, Journal of physics: D: applied physics 39, 1948 (2006). http://doi.org/10.1088/0022-3727/39/9/034
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 3
DOI: 10.1088/0022-3727/39/9/034
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“Determination of ultimate leakage through rutile TiO2 and tetragonal ZrO2 from ab initio complex band calculations”. Clima S, Kaczer B, Govoreanu B, Popovici M, Swerts J, Verhulst AS, Jurczak M, De Gendt S, Pourtois G, IEEE electron device letters 34, 402 (2013). http://doi.org/10.1109/LED.2013.2238885
Abstract: First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.048
Times cited: 3
DOI: 10.1109/LED.2013.2238885
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“Electron microscopy and mass-spectrometry study of In0.72Ga0.28As0.62P0.38 lasers grown by liquid phase epitaxy”. Luyten W, Volkov VV, van Landuyt J, Amelinckx S, Férauge C, Gijbels R, Vasilev MG, Shelyakin AA, Lazarev VB, Physica status solidi: A: applied research 140, 453 (1993). http://doi.org/10.1002/pssa.2211400216
Abstract: Broad area as well as buried heterostructure lasers based on In0.72Ga0.28As0.62P0.38/InP and emitting at 1.3 mum are grown by liquid phase epitaxy and are studied in detail by means of transmission electron microscopy, X-ray diffraction, secondary ion mass-spectrometry, and electroluminescence. The InGaAsP epilayer is found to be well lattice-matched and of good structural quality. A tentative explanation is presented for the spinodal decomposition observed in the InGaAsP alloy. We also report on the high performance characteristics of the infrared lasers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1002/pssa.2211400216
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“Hydrogeochemistry in the zinclead mining district of Les Malines (Gard, France)”. Bosch B, Leleu M, Oustrière P, Sarcia C, Sureau JF, Blommaert W, Gijbels R, Sadurski A, Vandelannoote R, Van Grieken R, Van 'T Dack L;, Chemical geology 55, 31 (1986). http://doi.org/10.1016/0009-2541(86)90125-7
Abstract: Sensitive multi-element analysis techniques together with major-element and isotopic analyses were applied to spring, mine and surface waters in the vicinity of an important known zinclead deposit in a carbonate environment, in the Les Malines area (Gard, France). Both the dissolved and suspended phases were investigated, and concretions and sediments were also considered in some cases. This methodological test shows that the ore body leaves various clear fingerprints, such as the Zn, As, Sb, Pb and U levels in the dissolved phase, the sulfate increment and the δ 34S. Some of the elements in solution are controlled by slightly soluble compounds, e.g. Zn by smithsonite and hydrozincite, Ba by barite, and Pb by hydrocerussite. Mapping the saturation indices for these elements appears useful for displaying the hydrogeochemical anomaly.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.524
Times cited: 3
DOI: 10.1016/0009-2541(86)90125-7
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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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“Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping”. Kato T, Neyts EC, Abiko Y, Akama T, Hatakeyama R, Kaneko T, The journal of physical chemistry: C : nanomaterials and interfaces 119, 11903 (2015). http://doi.org/10.1021/acs.jpcc.5b00300
Abstract: A method has been developed for damage-free cesium (Cs) encapsulation within single-walled carbon nanotubes (SWNTs) with fine position selectivity. Precise energy tuning of Cs-ion irradiation revealed that there is a clear energy window (2060 eV) for the efficient encapsulation of Cs through the hexagonal network of SWNT sidewalls without causing significant damage. This minimum energy threshold of Cs-ion encapsulation (∼20 eV) matches well with the value obtained by ab initio simulation (∼22 eV). Furthermore, position-selective Cs encapsulation was carried out, resulting in the successful formation of pn-junction SWNT thin films with excellent environmental stability.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 3
DOI: 10.1021/acs.jpcc.5b00300
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“LPE growth and characterization of InGaAsP/InP heterostructures: IR-emitting diodes at 1.66 μm: application to the remote monitoring of methane gas”. Volkov VV, van Landuyt J, Marushkin K, Gijbels R, Férauge C, Vasilyev MG, Shelyakin AA, Sokolovsky AA, Sensors and actuators : A : physical 62, 624 (1997). http://doi.org/10.1016/S0924-4247(97)01377-0
Abstract: Highly effective IR light-emitting diodes operating at the wavelength 1.66 mu m and based on the buried heterostructure In0.88Ga0.12As0.26P0.74/ In0.72Ga0.28As0.62P0.38/In0.53Ga0.47As/InP have been grown by liquid-phase epitaxy (LPE) and characterized in detail by means of transmission electron microscopy (TEM), high-resolution electron microscopy (HREM),electron diffraction (ED), X-ray diffraction (XRD), secondary-ion mass spectrometry (SIMS) and electroluminescence measurements. The InGaAsP epilayers are found to be well lattice matched and of good structural quality. A tentative explanation is presented for the spinodal decomposition observed in InGaAsP alloys. A new type of selective CK, gas sensor has been developed and fabricated an the basis of the IR light-emitting diode mentioned above. Especially designed for the remote control of CH4 gas via fibre optics, an integrated optoelectronic readout scheme has been developed and tested, It is shown that the proposed type of sensor can be used for the quantitative remote control of CH4 gas concentration (0.2-100%) via a fibre glass line up to a distance of 2 x 1 km. (C) 1997 Elsevier Science S.A.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.499
Times cited: 3
DOI: 10.1016/S0924-4247(97)01377-0
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“Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime”. Zhang Y-R, Tinck S, De Schepper P, Wang Y-N, Bogaerts A, Journal of vacuum science and technology: A: vacuum surfaces and films 33, 021310 (2015). http://doi.org/10.1116/1.4906819
Abstract: A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.374
Times cited: 3
DOI: 10.1116/1.4906819
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“Modeling of the sputtering process of cubic silver halide microcrystals and its relevance in depth profiling by secondary ion-mass spectrometry (SIMS)”. Lenaerts J, Verlinden G, Ignatova VA, van Vaeck L, Gijbels R, Geuens I, Fresenius' journal of analytical chemistry 370, 654 (2001). http://doi.org/10.1007/s002160100880
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
DOI: 10.1007/s002160100880
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“Numerical investigation of SiO2 coating deposition in wafer processing reactors with SiCl4/O2/Ar inductively coupled plasmas”. Tinck S, De Schepper P, Bogaerts A, Plasma processes and polymers 10, 714 (2013). http://doi.org/10.1002/ppap.201300005
Abstract: Simulations and experiments are performed to obtain a better insight in the plasma enhanced chemical vapor deposition process of SiO2 by SiCl4/O2/Ar plasmas for introducing a SiO2-like coating in wafer processing reactors. Reaction sets describing the plasma and surface chemistry of the SiCl4/O2/Ar mixture are presented. Typical calculation results include the bulk plasma characteristics, i.e., electrical properties, species densities, and information on important production and loss processes, as well as the chemical composition of the deposited coating, and the thickness uniformity of the film on all reactor surfaces. The film deposition characteristics, and the trends for varying discharge conditions, are explained based on the plasma behavior, as calculated by the model.
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.201300005
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“Observation of Sb203 nanocrystals in SiO2 after Sb ion implantation”. Ignatova VA, Lebedev OI, Wätjen U, van Vaeck L, van Landuyt J, Gijbels R, Adams F, Microchimica acta 139, 77 (2002). http://doi.org/10.1007/s006040200043
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.58
Times cited: 3
DOI: 10.1007/s006040200043
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“The primary energy dependence of backscattered electron images up to 100 keV”. Geuens I, Nys B, Naudts J, Gijbels R, Jacob W, van Espen P, Scanning microscopy 5, 339 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3)
Times cited: 3
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“S-SIMS and MetA-SIMS study of organic additives in thin polymer coatings”. Adriaensen L, Vangaever F, Lenaerts J, Gijbels R, Applied surface science 252, 6628 (2006). http://doi.org/10.1016/j.apsusc.2006.02.275
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 3
DOI: 10.1016/j.apsusc.2006.02.275
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“Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study”. Schoeters B, Neyts EC, Khalilov U, Pourtois G, Partoens B, Physical chemistry, chemical physics 15, 15091 (2013). http://doi.org/10.1039/c3cp51621k
Abstract: Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.123
Times cited: 3
DOI: 10.1039/c3cp51621k
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“A temperature study of mixed AgBr-AgBrI tabular crystals”. Goessens C, Schryvers D, van Landuyt J, Geuens I, Gijbels R, Jacob W, de Keyzer R Hawaii, page 70 (1995).
Keywords: H1 Book chapter; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 3
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“Selective Plasma Oxidation of Ultrasmall Si Nanowires”. Khalilov U, Yusupov M, Bogaerts A, Neyts EC, The journal of physical chemistry: C : nanomaterials and interfaces 120, 472 (2016). http://doi.org/10.1021/acs.jpcc.5b11027
Abstract: Device performance of Si|SiOx core-shell based nanowires critically depends on the exact control over the oxide thickness. Low-temperature plasma oxidation is a highly promising alternative to thermal oxidation allowing for improved control over the oxidation process, in particular for ultrasmall Si nanowires. We here elucidate the room temperature plasma oxidation mechanisms of ultrasmall Si nanowires using hybrid molecular dynamics / force-bias Monte Carlo simulations. We demonstrate how the oxidation and concurrent water formation mechanisms are a function of the oxidizing plasma species and we demonstrate how the resulting core-shell oxide thickness can be controlled through these species. A new mechanism of water formation is discussed in detail. The results provide a detailed atomic level explanation of the oxidation process of highly curved Si surfaces. These results point out a route toward plasma-based formation of ultrathin core-shell Si|SiOx nanowires at room temperature.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.536
Times cited: 3
DOI: 10.1021/acs.jpcc.5b11027
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“Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires”. Schoeters B, Leenaerts O, Pourtois G, Partoens B, Journal of applied physics 118, 104306 (2015). http://doi.org/10.1063/1.4930048
Abstract: We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 3
DOI: 10.1063/1.4930048
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“Effective ionisation coefficients and critical breakdown electric field of CO2at elevated temperature: effect of excited states and ion kinetics”. Wang W, Bogaerts A, Plasma sources science and technology 25, 055025 (2016). http://doi.org/10.1088/0963-0252/25/5/055025
Abstract: Electrical breakdown by the application of an electric field occurs more easily in hot gases than in cold gases because of the extra electron-species interactions that occur as a result of dissociation, ionization and excitation at higher temperature. This paper discusses some overlooked physics and clarifies inaccuracies in the evaluation of the effective ionization coefficients and the critical reduced breakdown electric field of CO2 at elevated temperature, considering the influence of excited states and ion kinetics. The critical reduced breakdown electric field is obtained by balancing electron generation and loss mechanisms using the electron energy distribution function (EEDF) derived from the Boltzmann transport equation under the two-term approximation. The equilibrium compositions of the hot gas mixtures are determined based on Gibbs free energy minimization considering the ground states as well as vibrationally and electronically excited states as independent species, which follow a Boltzmann distribution with a fixed excitation temperature. The interaction cross sections between electrons and the excited species, not reported previously, are properly taken into account. Furthermore, the ion kinetics, including electron–ion recombination, associative electron detachment, charge transfer and ion conversion into stable negative ion clusters, are also considered. Our results indicate that the excited species lead to a greater population of high-energy electrons at higher gas temperature and this affects the Townsend rate coefficients (i.e. of electron impact ionization and attachment), but the critical reduced breakdown electric field strength of CO2 is only affected when also properly accounting for the ion kinetics. Indeed, the latter greatly influences the effective ionization coefficients and hence the critical reduced breakdown electric field at temperatures above 1500 K. The rapid increase of the dissociative electron attachment cross-section of molecular oxygen with rising vibrational quantum number leads to a larger electron loss rate and this enhances the critical reduced breakdown electric field strength in the temperature range where the concentration of molecular oxygen is relatively high. The results obtained in this work show reasonable agreement with experimental results from literature, and are important for the evaluation of the dielectric strength of CO2 in a highly reactive environment at elevated temperature.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.302
Times cited: 3
DOI: 10.1088/0963-0252/25/5/055025
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“CO2 conversion in a gliding arc plasma: 1D cylindrical discharge model”. Wang W, Berthelot A, Kolev S, Tu X, Bogaerts A, Plasma sources science and technology 25, 065012 (2016). http://doi.org/10.1088/0963-0252/25/6/065012
Abstract: CO 2 conversion by a gliding arc plasma is gaining increasing interest, but the underlying mechanisms for an energy-efficient process are still far from understood. Indeed, the chemical complexity of the non-equilibrium plasma poses a challenge for plasma modeling due to the huge computational load. In this paper, a one-dimensional (1D) gliding arc model is developed in a cylindrical frame, with a detailed non-equilibrium CO 2 plasma chemistry set, including the CO 2 vibrational kinetics up to the dissociation limit. The model solves a set of time- dependent continuity equations based on the chemical reactions, as well as the electron energy balance equation, and it assumes quasi-neutrality in the plasma. The loss of plasma species and heat due to convection by the transverse gas flow is accounted for by using a characteristic frequency of convective cooling, which depends on the gliding arc radius, the relative velocity of the gas flow with respect to the arc and on the arc elongation rate. The calculated values for plasma density and plasma temperature within this work are comparable with experimental data on gliding arc plasma reactors in the literature. Our calculation results indicate that excitation to the vibrational levels promotes efficient dissociation in the gliding arc, and this is consistent with experimental investigations of the gliding arc based CO 2 conversion in the literature. Additionally, the dissociation of CO 2 through collisions with O atoms has the largest contribution to CO 2 splitting under the conditions studied. In addition to the above results, we also demonstrate that lumping the CO 2 vibrational states can bring a significant reduction of the computational load. The latter opens up the way for 2D or 3D models with an accurate description of the CO 2 vibrational kinetics.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.302
Times cited: 3
DOI: 10.1088/0963-0252/25/6/065012
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“Special Issue on Numerical Modelling of Low-Temperature Plasmas for Various Applications –, Part I: Review and Tutorial Papers on Numerical Modelling Approaches”. Alves LL, Bogaerts A, Plasma processes and polymers 14, 1690011 (2017). http://doi.org/10.1002/ppap.201690011
Keywords: Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.846
Times cited: 3
DOI: 10.1002/ppap.201690011
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“Atomistic simulations of graphite etching at realistic time scales”. Aussems DUB, Bal K M, Morgan TW, van de Sanden MCM, Neyts EC, Chemical science 8, 7160 (2017). http://doi.org/10.1039/C7SC02763J
Abstract: Hydrogen–graphite interactions are relevant to a wide variety of applications, ranging from astrophysics to fusion devices and nano-electronics. In order to shed light on these interactions, atomistic simulation using Molecular Dynamics (MD) has been shown to be an invaluable tool. It suffers, however, from severe timescale
limitations. In this work we apply the recently developed Collective Variable-Driven Hyperdynamics (CVHD) method to hydrogen etching of graphite for varying inter-impact times up to a realistic value of 1 ms, which corresponds to a flux of 1020 m2 s1. The results show that the erosion yield, hydrogen surface coverage and species distribution are significantly affected by the time between impacts. This can be explained by the higher probability of C–C bond breaking due to the prolonged exposure to thermal stress and the subsequent transition from ion- to thermal-induced etching. This latter regime of thermal-induced etching – chemical erosion – is here accessed for the first time using atomistic simulations. In conclusion, this study demonstrates that accounting for long time-scales significantly affects ion bombardment simulations and should not be neglected in a wide range of conditions, in contrast to what is typically assumed.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.668
Times cited: 3
DOI: 10.1039/C7SC02763J
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“Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications”. Wang H, Wang W, Yan JD, Qi H, Geng J, Wu Y, Journal of physics: D: applied physics 50, 395204 (2017). http://doi.org/10.1088/1361-6463/AA7D68
Abstract: Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al's derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto's electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 3
DOI: 10.1088/1361-6463/AA7D68
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