“Computer simulations of crater profiles in glow discharge optical emission spectrometry: comparison with experiments and investigation of the underlying mechanisms”. Bogaerts A, Verscharen W, Steers E, Spectrochimica acta: part B : atomic spectroscopy 59, 1403 (2004). http://doi.org/10.1016/j.sab.2004.06.005
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 14
DOI: 10.1016/j.sab.2004.06.005
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“Computer simulations of laser ablation sample introduction for plasma-source elemental microanalysis”. Bleiner D, Bogaerts A, Journal of analytical atomic spectrometry 21, 1161 (2006). http://doi.org/10.1039/b607627k
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 22
DOI: 10.1039/b607627k
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“Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine”. Neyts EC, Yusupov M, Verlackt CC, Bogaerts A, Journal of physics: D: applied physics 47, 293001 (2014). http://doi.org/10.1088/0022-3727/47/29/293001
Abstract: Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 28
DOI: 10.1088/0022-3727/47/29/293001
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“Computer simulations of sample chambers for laser ablation-inductively coupled plasma spectrometry”. Bleiner D, Bogaerts A, Spectrochimica acta: part B : atomic spectroscopy 62, 155 (2007). http://doi.org/10.1016/j.sab.2007.02.010
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
DOI: 10.1016/j.sab.2007.02.010
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“Conductivity and electron density of undoped model compounds of poly(phenylene vinylene)”. Yang Z, Geise HJ, Mehbod M, Debrue G, Visser JW, Sonneveld EJ, Van 't dack L, Gijbels R, Synthetic metals 39, 137 (1990). http://doi.org/10.1016/0379-6779(90)90179-O
Abstract: Fourteen derivatives of trans,trans-1,4-bis[2-phenylethenyl]benzene were synthesized by Wittig reactions as model compounds of poly(paraphenylene vinylene). Structure, configurational homogeneity and absence of ionic impurities were controlled by mass spectrometry, infrared and neutron activation analysis, respectively. Crystallographic unit cell parameters were obtained from X-ray powder patterns and measurements of electrical conductivities were performed on undoped samples. The data of four more compounds containing one or more thiophene rings instead of phenyl rings were added from the 3iterature. If NO2 and Cl groups are excluded from the electron count a good linear correlation is found between the logarithm of the conductivity and the non-σ electron density (View the MathML source). The position of the substituents, on the central or on the terminal ring, also plays a role in as much as it affects the molecular volume of the compound but not the non-σ electron density. The correlation between the logarithm of the conductivity and the absorption coefficient of the longest wavelength of UV absorption identifies the π electrons in the chromophore as the principal charge carriers.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.252
Times cited: 25
DOI: 10.1016/0379-6779(90)90179-O
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“Conversion of carbon dioxide to value-added chemicals in atmospheric pressure dielectric barrier discharges”. Paulussen S, Verheyde B, Tu X, De Bie C, Martens T, Petrovic D, Bogaerts A, Sels B, Plasma sources science and technology 19, 034015 (2010). http://doi.org/10.1088/0963-0252/19/3/034015
Abstract: The aim of this work consists of the evaluation of atmospheric pressure dielectric barrier discharges for the conversion of greenhouse gases into useful compounds. Therefore, pure CO2 feed flows are administered to the discharge zone at varying discharge frequency, power input, gas temperature and feed flow rates, aiming at the formation of CO and O2. The discharge obtained in CO2 is characterized as a filamentary mode with a microdischarge zone in each half cycle of the applied voltage. It is shown that the most important parameter affecting the CO2-conversion levels is the gas flow rate. At low flow rates, both the conversion and the CO-yield are significantly higher. In addition, also an increase in the gas temperature and the power input give rise to higher conversion levels, although the effect on the CO-yield is limited. The optimum discharge frequency depends on the power input level and it cannot be unambiguously stated that higher frequencies give rise to increased conversion levels. A maximum CO2 conversion of 30% is achieved at a flow rate of 0.05 L min−1, a power density of 14.75 W cm−3 and a frequency of 60 kHz. The most energy efficient conversions are achieved at a flow rate of 0.2 L min−1, a power density of 11 W cm−3 and a discharge frequency of 30 kHz.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.302
Times cited: 116
DOI: 10.1088/0963-0252/19/3/034015
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“A critical comparison of MINDO/3, MNDO, AM1 and PM3 for a model problem: carbon clusters C2-C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants”. Martin JML, François JP, Gijbels R, Journal of computational chemistry 12, 52 (1991)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.589
Times cited: 76
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“Cryo-electron spectroscopic imaging, electron energy-loss spectroscopy and energy-dispersive X-ray analysis of Ag(Br,I) nano- and microcrystals”. Oleshko V, Gijbels R, Jacob W, van Daele A, Mikrochimica acta: supplementum 15, 87 (1998)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Cryogenic etching of silicon with SF6 inductively coupled plasmas: a combined modelling and experimental study”. Tinck S, Tillocher T, Dussart R, Bogaerts A, Journal of physics: D: applied physics 48, 155204 (2015). http://doi.org/10.1088/0022-3727/48/15/155204
Abstract: A hybrid Monte Carlofluid model is applied to simulate the wafer-temperature-dependent etching of silicon with SF6 inductively coupled plasmas (ICP). The bulk plasma within the ICP reactor volume as well as the surface reactions occurring at the wafer are self-consistently described. The calculated etch rates are validated by experiments. The calculations and experiments are performed at two different wafer temperatures, i.e. 300 and 173 K, resembling conventional etching and cryoetching, respectively. In the case of cryoetching, a physisorbed SFx layer (x = 06) is formed on the wafer, which is negligible at room temperature, because of fast thermal desorption, However, even in the case of cryoetching, this layer can easily be disintegrated by low-energy ions, so it does not affect the etch rates. In the investigated pressure range of 19 Pa, the etch rate is always slightly higher at cryogenic conditions, both in the experiments and in the model, and this could be explained in the model due to a local cooling of the gas above the wafer, making the gas denser and increasing the flux of reactive neutrals, like F and F2, towards the wafer.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 9
DOI: 10.1088/0022-3727/48/15/155204
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“Current-voltage characteristics of armchair Sn nanoribbons”. van den Broek B, Houssa M, Pourtois G, Afanas'ev VV, Stesmans A, Physica status solidi: rapid research letters 8, 931 (2014). http://doi.org/10.1002/pssr.201400073
Abstract: Two-dimensional group-IV lattices silicene and germanene are known to share many of graphene's remarkable mechanical and electronic properties. Due to the out-of-plane buckling of the former materials, there are more means of electronic funtionalization, e.g. by applying uniaxial strain or an out-of-plane electric field. We consider monolayer hexagonal Sn (stanene) as an ideal candidate to feasibly implement and exploit graphene physics for nanoelectronic applications: with increased out-of-plane buckling and sizable spin-orbit coupling it lends itself to improved Dirac cone engineering. We investigate the ballistic charge transport regime of armchair Sn nanoribbons, classified according to the ribbon width W = {3m – 1, 3m, 3m + 1} with integer m. We study transport through (non-magnetic) armchair ribbons using a combination of density functional theory and non-equilibrium Green's functions. Sn ribbons have earlier current onsets and carry currents 20% larger than C/Si/Ge-nanoribbons as the contact resistance of these ribbons is found to be comparable. ((c) 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.032
Times cited: 9
DOI: 10.1002/pssr.201400073
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“Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment”. Neyts EC, Ostrikov K, Han ZJ, Kumar S, van Duin ACT, Bogaerts A, Physical review letters 110, 065501 (2013). http://doi.org/10.1103/PhysRevLett.110.065501
Abstract: Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.462
Times cited: 50
DOI: 10.1103/PhysRevLett.110.065501
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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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“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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“Depth profiling of ZrO2/SiO2/Si stacks : a TOF-SIMS and computer simulation study”. Ignatova VA, Conard T, Möller W, Vandervorst W, Gijbels R, Applied surface science 231/232, 603 (2004). http://doi.org/10.1016/j.apsusc.2004.03.121
Abstract: This study is dedicated to a better understanding of the processes occurring under ion bombardment of ultra-thin ZrO2/SiO2/Si gate dielectric stacks. Complex-shaped depth profiles were obtained by using TOF-SIMS with dual beam (500 eV for sputtering and 10 keV for analysis) Ar+ ions. The SIMS intensities of all the elements depend critically on the amount of oxygen at any moment of the sputtering process. Increased intensity is observed at the surface and at the ZrO2/SiO2 interface. A long tail of the Zr signal is present in the Si substrate, even after the second (SiO2/Si) interface, and a double bump structure in the Zr-90 and ZrO dimer is observed, which is more pronounced with increasing thickness of the interfacial SiO2 layer. Computer simulations using the dynamic Monte Carlo code (TRIDYN) are performed in order to distinguish the ion bombardment-induced effects from changes in the ionization degree. The original code is extended with simple models for the ionization mechanism and for the molecular yield during sputtering. Oxygen preferential sputtering at the surface and ballistic transport of Zr towards and through the interface are clearly demonstrated, but there is also evidence that due to recoil implantation oxygen gets piled-up near the ZrO2/SiO2 interface. (C) 2004 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 4
DOI: 10.1016/j.apsusc.2004.03.121
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“Description of the argon-excited levels in a radio-frequency and direct current glow discharge”. Bogaerts A, Gijbels R, Spectrochimica acta: part B : atomic spectroscopy 55, 263 (2000). http://doi.org/10.1016/S0584-8547(00)00143-9
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 24
DOI: 10.1016/S0584-8547(00)00143-9
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“Description of the thermalization process of the sputtered atoms in a glow discharge using a 3-dimensional Monte Carlo method”. Bogaerts A, van Straaten M, Gijbels R, Journal of applied physics 77, 1868 (1995). http://doi.org/10.1063/1.358887
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.183
Times cited: 87
DOI: 10.1063/1.358887
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“Design analysis of a laser ablation cell for inductively coupled plasma mass spectrometry by numerical simulation”. Autrique D, Bogaerts A, Lindner H, Garcia CC, Niemax K, Spectrochimica acta: part B : atomic spectroscopy 63, 257 (2008). http://doi.org/10.1016/j.sab.2007.11.032
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.241
Times cited: 26
DOI: 10.1016/j.sab.2007.11.032
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“Design and development of a new program for data processing of mass spectra acquired by means of a high-resolution double-focusing glow-discharge mass spectrometer”. Robben J, Dufour D, Gijbels R, Fresenius' journal of analytical chemistry 370, 663 (2001). http://doi.org/10.1007/s002160100881
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 2
DOI: 10.1007/s002160100881
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“Desorption-ionization of organic compounds studied by Fourier transform laser microprobe mass spectrometry”. van Roy W, Struyf H, van Vaeck L, Gijbels R, Caravatti P, Rapid communications in mass spectrometry 8, 40 (1994). http://doi.org/10.1002/rcm.1290080108
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.253
Times cited: 5
DOI: 10.1002/rcm.1290080108
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“Detailed modeling of hydrocarbon nanoparticle nucleation in acetylene discharges”. de Bleecker K, Bogaerts A, Goedheer W, Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics 73, 026405 (2006). http://doi.org/10.1103/PhysRevE.73.026405
Abstract: The initial stage of nanoparticle formation and growth in radiofrequency acetylene (C2H2) plasmas is investigated by means of a self-consistent one-dimensional fluid model. A detailed chemical kinetic scheme, containing electron impact, ion-neutral, and neutral-neutral reactions, has been developed in order to predict the underlying dust growth mechanisms and the most important dust precursors. The model considers 41 different species (neutrals, radicals, ions, and electrons) describing hydrocarbons (CnHm) containing up to 12 carbon atoms. Possible routes for particle growth are discussed. Both positive and negative ion reaction pathways are considered, as consecutive anion- and cation-molecule reactions seem to lead to a fast build up of the carbon skeleton.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.366
Times cited: 89
DOI: 10.1103/PhysRevE.73.026405
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“Detailed numerical investigation of a DC sputter magnetron”. Kolev I, Bogaerts A, IEEE transactions on plasma science 34, 886 (2006). http://doi.org/10.1109/TPS.2006.875843
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.052
Times cited: 28
DOI: 10.1109/TPS.2006.875843
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“Determination of gold at the ultratrace level in natural waters”. Cidu R, Fanfani L, Shaud P, Edmunds WM, Van 't dack L, Gijbels R, Analytica chimica acta 296, 295 (1994). http://doi.org/10.1016/0003-2670(94)80249-1
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.513
Times cited: 20
DOI: 10.1016/0003-2670(94)80249-1
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“Determination of precious metals in ores and rocks by thermal neutron activation/\gamma-spectrometry after preconcentration by nickel sulphide fire assay and coprecipitation with tellurium”. Shazali I, Van 't dack L, Gijbels R, Analytica chimica acta 196, 49 (1987). http://doi.org/10.1016/S0003-2670(00)83069-X
Abstract: The six platinum group elements (Ru, Rh, Pd, Os, Ir and Pt) can be determined in geological samples down to the μg kg−1 level, by using nickel sulphide fire assay and neutron activation of the residue ramaining after dissolution of the nickel sulphide button in concentrated hydrochloric acid. Losses for the platinum group elements during this dissolution step are usually insignificant, except when the elements are present at ultra-trace levels. The can be recovered from the filtrate by coprecipitation with tellerium. The latter approach also permits determination of silver, which is significantly lost in the hydrochloric acid treatment (recovery <98% instead of typically ≈ 10%). The coprecipitation with tellurium considerably improves the results for gold (recovery ≈ 95% instead of typically 75%).
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.513
Times cited: 49
DOI: 10.1016/S0003-2670(00)83069-X
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“Determination of scandium in high-purity titanium using inductively coupled plasma mass spectrometry and glow discharge mass spectrometry as part of its certification as a reference material”. Held A, Taylor P, Ingelbrecht C, de Bièvre P, Broekaert J, van Straaten M, Gijbels R, Journal of analytical atomic spectrometry 10, 849 (1995). http://doi.org/10.1039/ja9951000849
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.466
Times cited: 6
DOI: 10.1039/ja9951000849
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“Determination of silicon in natural and pollution aerosols by 14-MeV neutron activation analysis”. Gijbels R, Dams R, Analytica chimica acta 63, 369 (1973). http://doi.org/10.1016/S0003-2670(01)82362-X
Abstract: The determination of silicon via the 28Si(n,p)28 Al reaction by means of 14-MeV neutrons is applied to the analysis of pollution and natural aerosols. A Whatman 41 filter (40 cm2) on which airborne particulate material has been collected is compressed into a 3 × 12.7 mm pellet. Standards are prepared in the same way from clean filters spiked with a silicate solution. After a 50-s irradiation and a 75-s decay time, the sample is counted for 2 min with 5 × 5 NaI(Tl) well detector. The 1.779-MeV photopeak of 28Al is measured with a single channel sealer chain or with a multichannel analyser. The reproducibility, sensitivity and liability to interference from other elements were investigated for both counting systems. The homogeneity of the pellets and the filters was checked. The overall precision of one single-channel determination was estimated to be 3.5% after a 24-h high-volume sampling time. Samples collected in urban, industrial and remote areas with concentrations ranging from 0.05 to 15 μg Si m-3 air were analysed and the results are discussed.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.513
Times cited: 16
DOI: 10.1016/S0003-2670(01)82362-X
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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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“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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“Dielectric barrier discharges used for the conversion of greenhouse gases: modeling the plasma chemistry by fluid simulations”. De Bie C, Martens T, van Dijk J, Paulussen S, Verheyde B, Corthals S, Bogaerts A, Plasma sources science and technology 20, 024008 (2011). http://doi.org/10.1088/0963-0252/20/2/024008
Abstract: The conversion of methane to value-added chemicals and fuels is considered to be one of the challenges of the 21st century. In this paper we study, by means of fluid modeling, the conversion of methane to higher hydrocarbons or oxygenates by partial oxidation with CO2 or O2 in a dielectric barrier discharge. Sixty-nine different plasma species (electrons, ions, molecules, radicals) are included in the model, as well as a comprehensive set of chemical reactions. The calculation results presented in this paper include the conversion of the reactants and the yields of the reaction products as a function of residence time in the reactor, for different gas mixing ratios. Syngas (i.e. H2 + CO) and higher hydrocarbons (C2Hx) are typically found to be important reaction products.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.302
Times cited: 38
DOI: 10.1088/0963-0252/20/2/024008
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“Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges”. Eckert M, Neyts E, Bogaerts A, Crystal growth &, design 10, 4123 (2010). http://doi.org/10.1021/cg100804v
Abstract: The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4.055
Times cited: 11
DOI: 10.1021/cg100804v
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“Diffusion- and velocity-driven spatial separation of analytes from single droplets entering an ICP off-axis”. Borovinskaya O, Aghaei M, Flamigni L, Hattendorf B, Tanner M, Bogaerts A, Günther D, Journal of analytical atomic spectrometry 29, 262 (2014). http://doi.org/10.1039/c3ja50307k
Abstract: The reproducible temporal separation of ion signals generated from a single multi-element droplet, observed in previous studies, was investigated in detail in this work using an ICPTOFMS with high temporal resolution. It was shown that the signal peak intensities of individual elements temporally shift relative to each other only for droplets moving through the plasma off-axis. The magnitude of these shifts correlated with the vaporization temperatures of the analytes and depended on the radial position of the droplets as well as on the thermal properties and velocity profiles of the carrier gases of the ICP. The occurrence of the signal shifting was explained by a spatial separation of analytes already present in the vapor phase in the ICP from a yet unvaporized residue of the droplet. This separation is most likely driven by anisotropic diffusion of vaporized analytes towards the plasma axis and a radial velocity gradient. The proposed explanation is supported by modeling of the gas velocities inside the ICP and imaging of the atomic and ionic emissions produced from single droplets, whose patterns were sloping towards the center of the torch. The effects observed in these studies are important not only for the fundamental understanding of analyteplasma interactions but have also a direct impact on the signal intensities and stability.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.379
Times cited: 18
DOI: 10.1039/c3ja50307k
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