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Author | Herrebout, D.; Bogaerts, A.; Yan, M.; Gijbels, R.; Goedheer, W.; Vanhulsel, A. | ||||
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Modeling of a capacitively coupled radio-frequency methane plasma: comparison between a one-dimensional and a two-dimensional fluid model | Type | A1 Journal article | ||
Year | 2002 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 92 | Issue | 5 | Pages | 2290-2295 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000177548500011 | Publication Date | 2002-09-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 15 | Open Access | |
Notes | Approved | Most recent IF: 2.068; 2002 IF: 2.281 | |||
Call Number | UA @ lucian @ c:irua:40188 | Serial | 2113 | ||
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Author | Bogaerts, A.; Gijbels, R. | ||||
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Modeling network for argon glow discharges: the output cannot be better than the input | Type | H1 Book chapter | ||
Year | 2000 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 49-66 | ||
Keywords | H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | Melville, N.Y. | Editor | |
Language | Wos | 000166473900005 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
Impact Factor | Times cited | 1 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:34085 | Serial | 2112 | ||
Permanent link to this record | |||||
Author | Bogaerts, A.; Gijbels, R. | ||||
Title ![]() |
Modeling network for argon glow discharge plasmas with copper cathode | Type | H3 Book chapter | ||
Year | 2002 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 1-32 | ||
Keywords | H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | Nova | Place of Publication | New York | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record | ||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:44009 | Serial | 2111 | ||
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Author | Bogaerts, A.; Snoeckx, R.; Trenchev, G.; Wang, W. | ||||
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Modeling for a Better Understanding of Plasma-Based CO2 Conversion | Type | H1 Book Chapter | ||
Year | 2018 | Publication | Plasma Chemistry and Gas Conversion | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | H1 Book Chapter; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
Abstract | This chapter discusses modeling efforts for plasma-based CO2 conversion, which are needed to obtain better insight in the underlying mechanisms, in order to improve this application. We will discuss two types of (complementary) modeling efforts that are most relevant, that is, (i) modeling of the detailed plasma chemistry by zero-dimensional (0D) chemical kinetic models and (ii) modeling of reactor design, by 2D or 3D fluid dynamics models. By showing some characteristic calculation results of both models, for CO2 splitting and in combination with a H-source, and for packed bed DBD and gliding arc plasma, we can illustrate the type of information they can provide. | ||||
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Publisher | IntechOpen | Place of Publication | Rijeka | Editor | Britun, N.; Silva, T. |
Language | Wos | Publication Date | 2018-12-19 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record | ||
Impact Factor | Times cited | Open Access | Not_Open_Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | PLASMANT @ plasmant @ Bogaerts18c:irua:155915 | Serial | 5142 | ||
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Author | Tinck, S.; Boullart, W.; Bogaerts, A. | ||||
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Modeling Cl2/O2/Ar inductively coupled plasmas used for silicon etching : effects of SiO2 chamber wall coating | Type | A1 Journal article | ||
Year | 2011 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 20 | Issue | 4 | Pages | 045012-045012,19 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this paper, simulations are performed to gain a better insight into the properties of a Cl2/Ar plasma, with and without O2, during plasma etching of Si. Both plasma and surface properties are calculated in a self-consistent manner. Special attention is paid to the behavior of etch products coming from the wafer or the walls, and how the chamber walls can affect the plasma and the resulting etch process. Two modeling cases are considered. In the first case, the reactor walls are defined as clean (Al2O3), whereas in the second case a SiO2 coating is introduced on the reactor walls before the etching process, so that oxygen will be sputtered from the walls and introduced into the plasma. For this reason, a detailed reaction set is presented for a Cl2/O2/Ar plasma containing etched species, as well as an extensive reaction set for surface processes, including physical and chemical sputtering, chemical etching and deposition processes. Density and flux profiles of various species are presented for a better understanding of the bulk plasma during the etching process. Detailed information is also given on the composition of the surfaces at various locations of the reactor, on the etch products in the plasma and on the surface loss probabilities of the plasma species at the walls, with different compositions. It is found that in the clean chamber, walls are mostly chlorinated (Al2Cl3), with a thin layer of etch products residing on the wall. In the coated chamber, an oxy-chloride layer is grown on the walls for a few nanometers during the etching process. The Cl atom wall loss probability is found to decrease significantly in the coated chamber, hence increasing the etch rate. SiCl2, SiCl4 and SiCl3 are found to be the main etch products in the plasma, with the fraction of SiCl2 being always slightly higher. The simulation results compare well with experimental data available from the literature. | ||||
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Corporate Author | Thesis | ||||
Publisher | Institute of Physics | Place of Publication | Bristol | Editor | |
Language | Wos | 000295829800014 | Publication Date | 2011-06-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0963-0252;1361-6595; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 22 | Open Access | |
Notes | Approved | Most recent IF: 3.302; 2011 IF: 2.521 | |||
Call Number | UA @ lucian @ c:irua:91045 | Serial | 2141 | ||
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Author | Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A. | ||||
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Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials | Type | H1 Book chapter | ||
Year | 2012 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 245-290 | ||
Keywords | H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Corporate Author | Thesis | ||||
Publisher | CRC Press | Place of Publication | Boca Raton, Fla | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | 978-1-4398-6676-4 | Additional Links | UA library record | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:107843 | Serial | 2109 | ||
Permanent link to this record | |||||
Author | Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A. | ||||
Title ![]() |
Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge | Type | A1 Journal article | ||
Year | 2015 | Publication | Plasma chemistry and plasma processing | Abbreviated Journal | Plasma Chem Plasma P |
Volume | 35 | Issue | 35 | Pages | 217-230 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York | Editor | ||
Language | Wos | 000347285800014 | Publication Date | 2014-09-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0272-4324;1572-8986; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.355 | Times cited | 9 | Open Access | |
Notes | Approved | Most recent IF: 2.355; 2015 IF: 2.056 | |||
Call Number | c:irua:118882 | Serial | 2108 | ||
Permanent link to this record | |||||
Author | Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A. | ||||
Title ![]() |
Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of vacuum science and technology: A: vacuum surfaces and films | Abbreviated Journal | J Vac Sci Technol A |
Volume | 33 | Issue | 33 | Pages | 021310 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000355739500026 | Publication Date | 2015-01-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0734-2101;1520-8559; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.374 | Times cited | 3 | Open Access | |
Notes | Approved | Most recent IF: 1.374; 2015 IF: 2.322 | |||
Call Number | c:irua:122650 | Serial | 2107 | ||
Permanent link to this record | |||||
Author | Eckert, M.; Neyts, E.; Bogaerts, A. | ||||
Title ![]() |
Modeling adatom surface processes during crystal growth: a new implementation of the Metropolis Monte Carlo algorithm | Type | A1 Journal article | ||
Year | 2009 | Publication | CrystEngComm | Abbreviated Journal | Crystengcomm |
Volume | 11 | Issue | 8 | Pages | 1597-1608 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this paper, a new implementation of the Metropolis Monte Carlo (MMC) algorithm is presented. When combining the MMC model with a molecular dynamics (MD) code, crystal growth by plasma-enhanced chemical vapor deposition can be simulated. As the MD part simulates impacts of growth species onto the surface on a time scale of picoseconds, the MMC algorithm simulates the slower adatom surface processes. The implementation includes a criterion for the selection of atoms that are allowed to be displaced during the simulation, and a criterion of after how many MMC cycles the simulation is stopped. We performed combined MD-MMC simulations for hydrocarbon species that are important for the growth of ultrananocrystalline diamond (UNCD) films at partially hydrogenated diamond surfaces, since this implementation is part of a study of the growth mechanisms of (ultra)nanocrystalline diamond films. Exemplary for adatom arrangements during the growth of UNCD, the adatom surface behavior of C and C2H2 at diamond (111)1 × 1, C and C4H2 at diamond (111)1 × 1 and C3 at diamond (100)2 × 1 has been investigated. For all cases, the diamond crystal structure is pursued under the influence of MMC simulation. Additional longer time-scale MD simulations put forward very similar structures, verifying the MMC algorithm. Nevertheless, the MMC simulation time is typically one order of magnitude shorter than the MD simulation time. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000268184300021 | Publication Date | 2009-04-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1466-8033; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.474 | Times cited | 15 | Open Access | |
Notes | Approved | Most recent IF: 3.474; 2009 IF: 4.183 | |||
Call Number | UA @ lucian @ c:irua:77374 | Serial | 2106 | ||
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Author | Trenchev, G.; Kolev, S.; Kiss’ovski, Z. | ||||
Title ![]() |
Modeling a Langmuir probe in atmospheric pressure plasma at different EEDFs | Type | A1 Journal article | ||
Year | 2017 | Publication | Plasma sources science and technology | Abbreviated Journal | Plasma Sources Sci T |
Volume | 26 | Issue | 26 | Pages | 055013 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In this study, we present a computational model of a cylindrical electric probe in atmospheric pressure argon plasma. The plasma properties are varied in terms of density and electron temperature. Furthermore, results for plasmas with Maxwellian and non-Maxwellian electron energy distribution functions are also obtained and compared. The model is based on the fluid description of plasma within the COMSOL software package. The results for the ion saturation current are compared and show good agreement with existing analytical Langmuir probe theories. A strong dependence between the ion saturation current and electron transport properties was observed, and attributed to the effects of ambipolar diffusion. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000398327900002 | Publication Date | 2017-04-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1361-6595 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.302 | Times cited | 4 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 3.302 | |||
Call Number | PLASMANT @ plasmant @ c:irua:141914 | Serial | 4535 | ||
Permanent link to this record | |||||
Author | Gao, M.; Zhang, Y.; Wang, H.; Guo, B.; Zhang, Q.; Bogaerts, A. | ||||
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Mode Transition of Filaments in Packed-Bed Dielectric Barrier Discharges | Type | A1 Journal article | ||
Year | 2018 | Publication | Catalysts | Abbreviated Journal | Catalysts |
Volume | 8 | Issue | 6 | Pages | 248 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We investigated the mode transition from volume to surface discharge in a packed bed dielectric barrier discharge reactor by a two-dimensional particle-in-cell/Monte Carlo collision method. The calculations are performed at atmospheric pressure for various driving voltages and for gas mixtures with different N2 and O2 compositions. Our results reveal that both a change of the driving voltage and gas mixture can induce mode transition. Upon increasing voltage, a mode transition from hybrid (volume+surface) discharge to pure surface discharge occurs, because the charged species can escape much more easily to the beads and charge the bead surface due to the strong electric field at high driving voltage. This significant surface charging will further enhance the tangential component of the electric field along the dielectric bead surface, yielding surface ionization waves (SIWs). The SIWs will give rise to a high concentration of reactive species on the surface, and thus possibly enhance the surface activity of the beads, which might be of interest for plasma catalysis. Indeed, electron impact excitation and ionization mainly take place near the bead surface. In addition, the propagation speed of SIWs becomes faster with increasing N2 content in the gas mixture, and slower with increasing O2 content, due to the loss of electrons by attachment to O2 molecules. Indeed, the negative O-2 ion density produced by electron impact attachment is much higher than the electron and positive O+2 ion density. The different ionization rates between N2 and O2 gases will create different amounts of electrons and ions on the dielectric bead surface, which might also have effects in plasma catalysis. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000436128600027 | Publication Date | 2018-06-15 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.082 | Times cited | 7 | Open Access | OpenAccess |
Notes | The authors are very grateful to Wei Jiang for the useful discussions on the particle-incell/ Monte-Carlo collision model. | Approved | Most recent IF: 3.082 | ||
Call Number | PLASMANT @ plasmant @c:irua:152171 | Serial | 4991 | ||
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Author | Kelly, S.; Mercer, E.; De Meyer, R.; Ciocarlan, R.-G.; Bals, S.; Bogaerts, A. | ||||
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Microwave plasma-based dry reforming of methane: Reaction performance and carbon formation | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of CO2 utilization | Abbreviated Journal | Journal of CO2 Utilization |
Volume | 75 | Issue | Pages | 102564 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | e investigate atmospheric pressure microwave (MW) plasma (2.45 GHz) conversion in CO2 and CH4 mixtures (i.e., dry reforming of methane, DRM) focusing on reaction performance and carbon formation. Promising energy costs of ~2.8–3.0 eV/molecule or ~11.1–11.9 kJ/L are amongst the best performance to date considering the current state-of-the-art for plasma-based DRM for all types of plasma. The conversion is in the range of ~46–49% and ~55–67% for CO2 and CH4, respectively, producing primarily syngas (i.e., H2 and CO) with H2/CO ratios of ~0.6–1 at CH4 fractions ranging from 30% to 45%. Water is the largest byproduct with levels ranging ~7–14% in the exhaust. Carbon particles visibly impact the plasma at higher CH4 fractions (> 30%), where they become heated and incandescent. Particle luminosity increases with increasing CH4 fractions, with the plasma becoming unstable near a 1:1 mixture (i.e., > 45% CH4). Electron microscopy of the carbon material reveals an agglomerated morphology of pure carbon nanoparticles. The mean particle size is determined as ~20 nm, free of any metal contamination, consistent with the electrode-less MW design. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 001065310000001 | Publication Date | 2023-08-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2212-9820 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.7 | Times cited | 6 | Open Access | OpenAccess |
Notes | We acknowledge financial support by a European Space Agency (ESA) Open Science Innovation Platform study (contract no. 4000137001/21/NL/GLC/ov), the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), the Excellence of Science FWOFNRS PLASyntH2 project (FWO grant no. G0I1822N and EOS no. 4000751) and the Methusalem project of the University of Antwerp | Approved | Most recent IF: 7.7; 2023 IF: 4.292 | ||
Call Number | PLASMANT @ plasmant @c:irua:198155 | Serial | 8807 | ||
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Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
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Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors | Type | A1 Journal article | ||
Year | 2014 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
Volume | 6 | Issue | 15 | Pages | 9206-9214 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Controlling and steering the growth of single walled carbon nanotubes is often believed to require controlling of the nucleation stage. Yet, little is known about the microscopic mechanisms governing the nucleation from hydrocarbon molecules. Specifically, we address here the dehydrogenation of hydrocarbon molecules and the formation of all-carbon graphitic islands on metallic nanoclusters from hydrocarbon molecules under conditions typical for carbon nanotube growth. Employing reactive molecular dynamics simulations, we demonstrate for the first time that the formation of a graphitic network occurs through the intermediate formation of vertically oriented, not fully dehydrogenated graphitic islands. Upon dehydrogenation of these vertical graphenes, the islands curve over the surface, thereby forming a carbon network covering the nanoparticle. The results indicate that controlling the extent of dehydrogenation offers an additional parameter to control the nucleation of carbon nanotubes. | ||||
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Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000339861500103 | Publication Date | 2014-05-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364;2040-3372; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.367 | Times cited | 21 | Open Access | |
Notes | Approved | Most recent IF: 7.367; 2014 IF: 7.394 | |||
Call Number | UA @ lucian @ c:irua:117950 | Serial | 2027 | ||
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Author | Poels, K.; van Vaeck, L.; Gijbels, R. | ||||
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Microprobe speciation analysis of inorganic solids by Fourier transform laser mass spectrometry | Type | A1 Journal article | ||
Year | 1998 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 70 | Issue | Pages | 504-512 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000071810400012 | Publication Date | 2002-07-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 32 | Open Access | |
Notes | Approved | Most recent IF: 6.32; 1998 IF: 4.580 | |||
Call Number | UA @ lucian @ c:irua:19338 | Serial | 2026 | ||
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Author | Wu, S.; van Daele, A.; Jacob, W.; Gijbels, R.; Verbeeck, A.; de Keyzer, R. | ||||
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Microanalysis of individual silver halide microcrystals | Type | A1 Journal article | ||
Year | 1993 | Publication | Scanning microscopy | Abbreviated Journal | |
Volume | 7 | Issue | Pages | 17-24 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Place of Publication | Chicago, Ill. | Editor | ||
Language | Wos | A1993LA65400003 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0891-7035 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 7 | Open Access | ||
Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
Call Number | UA @ lucian @ c:irua:6143 | Serial | 2024 | ||
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Author | Wu, S.; van Daele, A.; Jacob, W.; Gijbels, R.; Verbeeck, A.; de Keyzer, R. | ||||
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Microanalysis of individual silver halide microcrystals | Type | P3 Proceeding | ||
Year | 1992 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 1612-1613 | ||
Keywords | P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | San Francisco Press | Place of Publication | San Francisco, Calif. | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record | ||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
Call Number | UA @ lucian @ c:irua:4203 | Serial | 2025 | ||
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Author | Geuens, I.; Gijbels, R.; Dekeyzer, R.; Verbeeck, A. | ||||
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Micro and surface analysis of individual silver halide microcrystals using a scanning ion microprobe | Type | P1 Proceeding | ||
Year | 1994 | Publication | Papers | Abbreviated Journal | |
Volume | Issue | Pages | 27-30 | ||
Keywords | P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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Publisher | Soc imaging science technology | Place of Publication | Springfield | Editor | |
Language | Wos | A1994BC23W00013 | Publication Date | 0000-00-00 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0-89208-177-5 | ISBN | Additional Links | UA library record; WoS full record; | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | PHYSICS, CONDENSED MATTER 16/67 Q1 # | |||
Call Number | UA @ lucian @ c:irua:95946 | Serial | 2021 | ||
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Author | Vertes, A.; Gijbels, R. | ||||
Title ![]() |
Methods using low and medium laser irradiance: laser-induced thermal desorption and matrix-assisted methods | Type | H3 Book chapter | ||
Year | 1993 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 127-175 | ||
Keywords | H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Wiley | Place of Publication | New York | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record | ||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ lucian @ c:irua:7325 | Serial | 2019 | ||
Permanent link to this record | |||||
Author | de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. | ||||
Title ![]() |
Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of p-type amorphous oxide semiconductors | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 97 | Issue | 4 | Pages | 045208 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Amorphous semiconductors are usually characterized by a low charge carrier mobility, essentially related to their lack of long-range order. The development of such material with higher charge carrier mobility is hence challenging. Part of the issue comes from the difficulty encountered by first-principles simulations to evaluate concepts such as the electron effective mass for disordered systems since the absence of periodicity induced by the disorder precludes the use of common concepts derived from condensed matter physics. In this paper, we propose a methodology based on first-principles simulations that partially solves this problem, by quantifying the degree of delocalization of a wave function and of the connectivity between the atomic sites within this electronic state. We validate the robustness of the proposed formalism on crystalline and molecular systems and extend the insights gained to disordered/amorphous InGaZnO4 and Si. We also explore the properties of p-type oxide semiconductor candidates recently reported to have a low effective mass in their crystalline phases [G. Hautier et al., Nat. Commun. 4, 2292 (2013)]. Although in their amorphous phase none of the candidates present a valence band with delocalization properties matching those found in the conduction band of amorphous InGaZnO4, three of the seven analyzed materials show some potential. The most promising candidate, K2Sn2O3, is expected to possess in its amorphous phase a slightly higher hole mobility than the electron mobility in amorphous silicon. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
Language | Wos | 000423427600005 | Publication Date | 2018-01-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 2 | Open Access | OpenAccess |
Notes | Approved | Most recent IF: 3.836 | |||
Call Number | UA @ lucian @ c:irua:149318 | Serial | 4943 | ||
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Author | Li, S.; Ahmed, R.; Yi, Y.; Bogaerts, A. | ||||
Title ![]() |
Methane to Methanol through Heterogeneous Catalysis and Plasma Catalysis | Type | A1 Journal article | ||
Year | 2021 | Publication | Catalysts | Abbreviated Journal | Catalysts |
Volume | 11 | Issue | 5 | Pages | 590 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Direct oxidation of methane to methanol (DOMTM) is attractive for the increasing industrial demand of feedstock. In this review, the latest advances in heterogeneous catalysis and plasma catalysis for DOMTM are summarized, with the aim to pinpoint the differences between both, and to provide some insights into their reaction mechanisms, as well as the implications for future development of highly selective catalysts for DOMTM. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000653609900001 | Publication Date | 2021-05-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2073-4344 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.082 | Times cited | Open Access | OpenAccess | |
Notes | Fundamental Research Funds for the Central Universities of China, DUT18JC42 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; TOP-BOF research project of the Research Council of the University of Antwerp, 32249 ; This research was funded by the Fundamental Research Funds for the Central Universities of China (DUT18JC42), the National Natural Science Foundation of China (21503032) PetroChina Innovation Foundation (2018D-5007-0501) and the TOP-BOF research project of the Research Council of the University of Antwerp (grant ID 32249). This research was supported by the China Scholarship Council (CSC). The authors warmly acknowledge CSC for their support. | Approved | Most recent IF: 3.082 | ||
Call Number | PLASMANT @ plasmant @c:irua:177851 | Serial | 6753 | ||
Permanent link to this record | |||||
Author | Morais, E.; Delikonstantis, E.; Scapinello, M.; Smith, G.; Stefanidis, G.D.; Bogaerts, A. | ||||
Title ![]() |
Methane coupling in nanosecond pulsed plasmas: Correlation between temperature and pressure and effects on product selectivity | Type | A1 Journal article | ||
Year | 2023 | Publication | Chemical engineering journal | Abbreviated Journal | |
Volume | 462 | Issue | Pages | 142227 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We present a zero-dimensional kinetic model to characterise specifically the gas-phase dynamics of methane conversion in a nanosecond pulsed discharge (NPD) plasma reactor. The model includes a systematic approach to capture the nanoscale power discharges and the rapid ensuing changes in electric field, gas and electron temperature, as well as species densities. The effects of gas temperature and reactor pressure on gas conversion and product selectivity are extensively investigated and validated against experimental work. We discuss the important reaction pathways and provide an analysis of the dynamics of the heating and cooling mechanisms. H radicals are found to be the most populous plasma species and they participate in hydrogenation and dehydrogenation reactions, which are the dominant recombination reactions leading to C2H4 and C2H2 as main products (depending on the pressure). |
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Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000983631500001 | Publication Date | 2023-03-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1385-8947 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 15.1 | Times cited | Open Access | OpenAccess | |
Notes | We gratefully acknowledge financial support by the Flemish Government through the Moonshot cSBO project “Power-to-Olefins” (P2O; HBC.2020.2620). | Approved | Most recent IF: 15.1; 2023 IF: 6.216 | ||
Call Number | PLASMANT @ plasmant @c:irua:195881 | Serial | 7246 | ||
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Author | Sankaran, K.; Moors, K.; Dutta, S.; Adelmann, C.; Tokei, Z.; Pourtois, G. | ||||
Title ![]() |
Metallic ceramics for low resitivity interconnects : an ab initio insight | Type | P1 Proceeding | ||
Year | 2018 | Publication | Proceedings of the IEEE ... International Interconnect Technology Conference T2 – IEEE International Interconnect Technology Conference (IITC), JUN 04-07, 2018, Santa Clara, CA | Abbreviated Journal | |
Volume | Issue | Pages | 160-162 | ||
Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The scalability potential of low resistivity ternary metallic alloys (MAX) as an interconnect medium has been benchmarked against copper through first-principle simulations. We report that some carbon and nitrogen MAX phases have the potential to display a reduced sensitivity of their intrinsic resistivity to scaling, while showing improved electromigration properties. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000468672900053 | Publication Date | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 978-1-5386-4337-2; 978-1-5386-4337-2 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:160474 | Serial | 8219 | ||
Permanent link to this record | |||||
Author | Adriaensen, L.; Vangaever, F.; Gijbels, R. | ||||
Title ![]() |
Metal-assisted secondary ion mass spectrometry: the influence of Ag and Au deposition on molecular ion yields | Type | A1 Journal article | ||
Year | 2004 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
Volume | 76 | Issue | 22 | Pages | 6777-6785 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000225076400033 | Publication Date | 2004-11-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-2700;1520-6882; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.32 | Times cited | 67 | Open Access | |
Notes | Approved | Most recent IF: 6.32; 2004 IF: 5.450 | |||
Call Number | UA @ lucian @ c:irua:51980 | Serial | 2006 | ||
Permanent link to this record | |||||
Author | Ignatova, V.A.; Lebedev, O.I.; Watjen, U.; van Vaeck, L.; van Landuyt, J.; Gijbels, R.; Adams, F. | ||||
Title ![]() |
Metal and composite nanocluster precipitate formation in silicon dioxide implanted with Sb+ ions | Type | A1 Journal article | ||
Year | 2002 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 92 | Issue | 8 | Pages | 4336-4341 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000178318000024 | Publication Date | 2002-10-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 5 | Open Access | |
Notes | Approved | Most recent IF: 2.068; 2002 IF: 2.281 | |||
Call Number | UA @ lucian @ c:irua:39872 | Serial | 2005 | ||
Permanent link to this record | |||||
Author | Salden, A.; Budde, M.; Garcia-Soto, C.A.; Biondo, O.; Barauna, J.; Faedda, M.; Musig, B.; Fromentin, C.; Nguyen-Quang, M.; Philpott, H.; Hasrack, G.; Aceto, D.; Cai, Y.; Jury, F.A.; Bogaerts, A.; Da Costa, P.; Engeln, R.; Galvez, M.E.; Gans, T.; Garcia, T.; Guerra, V.; Henriques, C.; Motak, M.; Navarro, M.V.; Parvulescu, V.I.; Van Rooij, G.; Samojeden, B.; Sobota, A.; Tosi, P.; Tu, X.; Guaitella, O. | ||||
Title ![]() |
Meta-analysis of CO₂ conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database | Type | A1 Journal article | ||
Year | 2023 | Publication | Journal of energy chemistry | Abbreviated Journal | |
Volume | 86 | Issue | Pages | 318-342 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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/). | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001083545900001 | Publication Date | 2023-08-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2095-4956 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 13.1 | Times cited | Open Access | ||
Notes | Approved | Most recent IF: 13.1; 2023 IF: 2.594 | |||
Call Number | UA @ admin @ c:irua:200416 | Serial | 9056 | ||
Permanent link to this record | |||||
Author | Bal, K.M.; Neyts, E.C. | ||||
Title ![]() |
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
Volume | 11 | Issue | 11 | Pages | 4545-4554 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000362921700004 | Publication Date | 2015-09-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1549-9618 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 5.245 | Times cited | 41 | Open Access | |
Notes | K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. | Approved | Most recent IF: 5.245; 2015 IF: 5.498 | ||
Call Number | c:irua:128183 | Serial | 3991 | ||
Permanent link to this record | |||||
Author | Khalilov, U.; Neyts, E.C. | ||||
Title ![]() |
Mechanisms of selective nanocarbon synthesis inside carbon nanotubes | Type | A1 Journal article | ||
Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 171 | Issue | Pages | 72-78 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000598371500009 | Publication Date | 2020-09-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record | |
Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
Notes | Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @c:irua:172459 | Serial | 6414 | ||
Permanent link to this record | |||||
Author | Verlackt, C.C.W.; Van Boxem, W.; Dewaele, D.; Lemière, F.; Sobott, F.; Benedikt, J.; Neyts, E.C.; Bogaerts, A. | ||||
Title ![]() |
Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale | Type | A1 Journal article | ||
Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 121 | Issue | 121 | Pages | 5787-5799 |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Molecular dynamics (MD) simulations were performed to provide atomic scale insight in the initial interaction between hydroxyl radicals (OH) and peptide systems in solution. These OH radicals are representative reactive oxygen species produced by cold atmospheric plasmas. The use of plasma for biomedical applications is gaining increasing interest, but the fundamental mechanisms behind the plasma modifications still remain largely elusive. This study helps to gain more insight in the underlying mechanisms of plasma medicine but is also more generally applicable to peptide oxidation, of interest for other applications. Combining both reactive and nonreactive MD simulations, we are able to elucidate the reactivity of the amino acids inside the peptide systems and their effect on their structure up to 1 μs. Additionally, experiments were performed, treating the simulated peptides with a plasma jet. The computational results presented here correlate well with the obtained experimental data and highlight the importance of the chemical environment for the reactivity of the individual amino acids, so that specific amino acids are attacked in higher numbers than expected. Furthermore, the long time scale simulations suggest that a single oxidation has an effect on the 3D conformation due to an increase in hydrophilicity and intra- and intermolecular interactions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000396969900037 | Publication Date | 2017-03-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 5 | Open Access | OpenAccess |
Notes | Fonds Wetenschappelijk Onderzoek, G012413N ; | Approved | Most recent IF: 4.536 | ||
Call Number | PLASMANT @ plasmant @ c:irua:142202 | Serial | 4537 | ||
Permanent link to this record | |||||
Author | Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
Title ![]() |
Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux | Type | A1 Journal article | ||
Year | 2018 | Publication | Carbon | Abbreviated Journal | Carbon |
Volume | 137 | Issue | Pages | 527-532 | |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000440661700056 | Publication Date | 2018-05-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.337 | Times cited | 4 | Open Access | Not_Open_Access: Available from 25.05.2020 |
Notes | DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. | Approved | Most recent IF: 6.337 | ||
Call Number | PLASMANT @ plasmant @c:irua:152172 | Serial | 4993 | ||
Permanent link to this record | |||||
Author | Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K. | ||||
Title ![]() |
Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium | Type | A1 Journal article | ||
Year | 2011 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
Volume | 115 | Issue | 35 | Pages | 17523-17532 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Washington, D.C. | Editor | ||
Language | Wos | 000294386000037 | Publication Date | 2011-08-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1932-7447;1932-7455; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.536 | Times cited | 9 | Open Access | |
Notes | Approved | Most recent IF: 4.536; 2011 IF: 4.805 | |||
Call Number | UA @ lucian @ c:irua:91714 | Serial | 1980 | ||
Permanent link to this record |