Records |
Author |
Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W. |
Title |
Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
124 |
Issue |
11 |
Pages |
6472-6478 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000526396000067 |
Publication Date |
2020-02-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.7 |
Times cited |
2 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
Call Number |
UA @ admin @ c:irua:168625 |
Serial |
6528 |
Permanent link to this record |
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Author |
Loenders, B.; Engelmann, Y.; Bogaerts, A. |
Title |
Plasma-Catalytic Partial Oxidation of Methane on Pt(111): A Microkinetic Study on the Role of Different Plasma Species |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
5 |
Pages |
2966-2983 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
Abstract |
We use microkinetic modeling to examine the potential of plasma-catalytic partial oxidation (POX) of CH4 as a promising new approach to produce oxygenates. We study how different plasma species affect POX of CH4 on the Pt(111) surface, and we discuss the associated kinetic and mechanistic changes. We discuss the effect of vibrationally excited CH4 and O2, as well as plasma-generated radicals and stable intermediates. Our results show that vibrational excitation enhances the turnover frequency (TOF) of catalytic CH4 dissociation and has good potential for improving the selectivities toward CH3OH, HCOOH, and C2 hydrocarbons. Nevertheless, when also considering plasma-generated radicals, we find that these species mainly govern the surface chemistry. Additionally, we find that plasma-generated radicals and stable intermediates enhance the TOFs of COx and oxygenates, increase the selectivity toward oxygenates, and make the formation of HCOOH more significant on Pt(111). We also briefly illustrate the potential impact of Eley−Rideal reactions that involve plasma-generated radicals. Finally, we reveal how various radicals affect the catalyst surface chemistry and we link this to the formation of different products. This allows us to make suggestions on how the plasma composition should be altered to improve the formation of desired products. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000619760700017 |
Publication Date |
2021-02-11 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; We thank Tom Butterworth for the interesting discussions regarding the calculation of the vibrational populations of methane and for taking the time to share his thoughts and experiences on the matter. This research is supported by the FWO-SBO project PLASMACATDesign (grant number S001619N). We also acknowledge financial support from the TOP-BOF project of the University of Antwerp and from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. |
Approved |
Most recent IF: 4.536 |
Call Number |
PLASMANT @ plasmant @c:irua:175873 |
Serial |
6672 |
Permanent link to this record |
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Author |
Nematollahi, P.; Neyts, E.C. |
Title |
Identification of a unique pyridinic FeN4Cx electrocatalyst for N₂ reduction : tailoring the coordination and carbon topologies |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
126 |
Issue |
34 |
Pages |
14460-14469 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Although the heterogeneity of pyrolyzed Fe???N???C materials is known and has been reported previously, the atomic structure of the active sites and their detailed reaction mechanisms are still unknown. Here, we identified two pyridinic Fe???N4-like centers with different local C coordinates, i.e., FeN4C8 and FeN4C10, and studied their electrocatalytic activity for the nitrogen reduction reaction (NRR) based on density functional theory (DFT) calculations. We also discovered the influence of the adsorption of NH2 as a functional ligand on catalyst performance on the NRR. We confirmed that the NRR selectivity of the studied catalysts is essentially governed either by the local C coordination or by the dynamic structure associated with the FeII/FeIII. Our investigations indicate that the proposed traditional pyridinic FeN4C10 has higher catalytic activity and selectivity for the NRR than the robust FeN4C8 catalyst, while it may have outstanding activity for promoting other (electro)catalytic reactions. <comment>Superscript/Subscript Available</comment |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000859545200001 |
Publication Date |
2022-08-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.7 |
Call Number |
UA @ admin @ c:irua:191469 |
Serial |
7268 |
Permanent link to this record |
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Author |
Van de Sompel, P.; Khalilov, U.; Neyts, E.C. |
Title |
Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
14 |
Pages |
7849-7855 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000641307100032 |
Publication Date |
2021-04-06 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:178393 |
Serial |
7729 |
Permanent link to this record |
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Author |
Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. |
Title |
DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
Volume |
125 |
Issue |
34 |
Pages |
18673-18683 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000693413400013 |
Publication Date |
2021-08-22 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ admin @ c:irua:181538 |
Serial |
7805 |
Permanent link to this record |
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Author |
Bal, K.M.; Bogaerts, A.; Neyts, E.C. |
Title |
Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
11 |
Issue |
2 |
Pages |
401-406 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000508473400008 |
Publication Date |
2020-01-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.7 |
Times cited |
|
Open Access |
|
Notes |
Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. 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− department EWI. |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
Call Number |
PLASMANT @ plasmant @c:irua:165587 |
Serial |
5442 |
Permanent link to this record |
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Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000569375400061 |
Publication Date |
2020-08-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.7 |
Times cited |
35 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
Permanent link to this record |
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Author |
Gerrits, N. |
Title |
Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
Volume |
12 |
Issue |
51 |
Pages |
12157-12164 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000734045900001 |
Publication Date |
2021-12-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.353 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 9.353 |
Call Number |
UA @ admin @ c:irua:184717 |
Serial |
7413 |
Permanent link to this record |
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Author |
Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. |
Title |
The effect of hydrogen on the electronic and bonding properties of amorphous carbon |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
18 |
Issue |
48 |
Pages |
10803-10815 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000242650600008 |
Publication Date |
2006-11-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
Call Number |
UA @ lucian @ c:irua:60468 |
Serial |
816 |
Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
25 |
Issue |
41 |
Pages |
415503 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000324920400011 |
Publication Date |
2013-09-24 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
|
Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
Permanent link to this record |
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Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
Title |
Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
29 |
Issue |
25 |
Pages |
255702 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000402434900002 |
Publication Date |
2017-02-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:144183 |
Serial |
4676 |
Permanent link to this record |
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Author |
Petrović, D.; Martens, T.; van Dijk, J.; Brok, W.J.M.; Bogaerts, A. |
Title |
Modeling of a dielectric barrier discharge used as a flowing chemical reactor |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
133 |
Issue |
|
Pages |
012023,1-012023,8 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Our aim is to develop and optimize a model for a dielectric barrier discharge used as a chemical reactor for gas treatment. In order to determine the optimum operating conditions, we have studied the influence of the gas flow rate, reactor geometry and applied voltage parameters on the discharge characteristics. For this purpose, a two-dimensional time-dependent fluid model has been applied to an atmospheric pressure DBD in helium with nitrogen impurities, in a cylindrical geometry. The numerical model is based on the continuity and flux equations for each type of particles treated, the electron energy equation and the Poisson equation. The gas flow is incorporated in the flux equations as a source term. The set of coupled partial differential equations is solved by the so-called modified strongly implicit method. The background gas flow is numerically treated separately, assuming in the model that there is no influence of the plasma on the flow. Indeed, the gas convection velocity is calculated using the commercial code Fluent and it is used as input into the 2D fluid model. The plasma characteristics have been studied in terms of gas flow rate, applied voltage amplitude and frequency, and geometrical effects. The electric currents as a function of time for a given applied potential have been obtained, as well as the number densities and fluxes of plasma species. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000265684100023 |
Publication Date |
2008-11-07 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:71282 |
Serial |
2115 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E. |
Title |
Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
399 |
Issue |
|
Pages |
012011 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000312261700011 |
Publication Date |
2012-11-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:104727 |
Serial |
2130 |
Permanent link to this record |
|
|
|
Author |
Mao, M.; Bogaerts, A. |
Title |
Plasma chemistry modeling for an inductively coupled plasma used for the growth of carbon nanotubes |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
275 |
Issue |
1 |
Pages |
012021,1-012021,9 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A hybrid model, called the hybrid plasma equipment model (HPEM), is used to describe the plasma chemistry in an inductively coupled plasma, operating in a gas mixture of C2H2 with either H2 or NH3, as typically used for carbon nanotube (CNT) growth. Two-dimensional profiles of power density, electron temperature and density, gas temperature, and densities of some plasma species are plotted and analyzed. Besides, the fluxes of the various plasma species towards the substrate (where the CNTs can be grown), as well as the decomposition rates of the feedstock gases (C2H2, NH3 and H2), are calculated as a function of the C2H2 fraction in both gas mixtures. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
|
Publication Date |
2011-02-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:85859 |
Serial |
2631 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. |
Title |
Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
Volume |
86 |
Issue |
|
Pages |
12020-12020,15 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000256282900020 |
Publication Date |
2007-11-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
22 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:65692 |
Serial |
2817 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Khosravian, N.; Van der Paal, J.; Verlackt, C.C.W.; Yusupov, M.; Kamaraj, B.; Neyts, E.C. |
Title |
Multi-level molecular modelling for plasma medicine |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
49 |
Issue |
5 |
Pages |
054002-54019 |
Keywords |
A1 Journal article; Plasma, laser ablation and surface modeling – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ lucian @ c:irua:129798 |
Serial |
4467 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Tu, X.; Whitehead, J.C.; Centi, G.; Lefferts, L.; Guaitella, O.; Azzolina-Jury, F.; Kim, H.-H.; Murphy, A.B.; Schneider, W.F.; Nozaki, T.; Hicks, J.C.; Rousseau, A.; Thevenet, F.; Khacef, A.; Carreon, M. |
Title |
The 2020 plasma catalysis roadmap |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
53 |
Issue |
44 |
Pages |
443001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Plasma catalysis is gaining increasing interest for various gas conversion applications, such as CO2 conversion into value-added chemicals and fuels, CH4 activation into hydrogen, higher hydrocarbons or oxygenates, and NH3 synthesis. Other applications are already more established, such as for air pollution control, e.g. volatile organic compound remediation, particulate matter and NOx removal. In addition, plasma is also very promising for catalyst synthesis and treatment. Plasma catalysis clearly has benefits over ‘conventional’ catalysis, as outlined in the Introduction. However, a better insight into the underlying physical and chemical processes is crucial. This can be obtained by experiments applying diagnostics, studying both the chemical processes at the catalyst surface and the physicochemical mechanisms of plasma-catalyst interactions, as well as by computer modeling. The key challenge is to design cost-effective, highly active and stable catalysts tailored to the plasma environment. Therefore, insight from thermal catalysis as well as electro- and photocatalysis is crucial. All these aspects are covered in this Roadmap paper, written by specialists in their field, presenting the state-of-the-art, the current and future challenges, as well as the advances in science and technology needed to meet these challenges. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000563194400001 |
Publication Date |
2020-10-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
U.S. Department of Energy, DE-FE0031862 DE-FG02-06ER15830 ; U.S. Air Force Office of Scientific Research, FA9550-18-1-0157 ; University of Antwerp, 32249 ; JSPS KAKENSHI, JP18H01208 ; UK EPSRC Impact Acceleration Account; National Science Foundation, EEC-1647722 ; H2020 Marie Skłodowska-Curie Actions, 823745 ; Horizon 2020 Framework Programme, 810182 – SCOPE ERC Synergy pr ; This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 810182—SCOPE ERC Synergy project). |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
Call Number |
PLASMANT @ plasmant @c:irua:171915 |
Serial |
6408 |
Permanent link to this record |
|
|
|
Author |
van ‘t Veer, K.; van Alphen, S.; Remy, A.; Gorbanev, Y.; De Geyter, N.; Snyders, R.; Reniers, F.; Bogaerts, A. |
Title |
Spatially and temporally non-uniform plasmas: microdischarges from the perspective of molecules in a packed bed plasma reactor |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
54 |
Issue |
17 |
Pages |
174002 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Dielectric barrier discharges (DBDs) typically operate in the filamentary regime and thus exhibit great spatial and temporal non-uniformity. In order to optimize DBDs for various applications, such as in plasma catalysis, more fundamental insight is needed. Here, we consider how the millions of microdischarges, characteristic for a DBD, influence individual gas molecules. We use a Monte Carlo approach to determine the number of microdischarges to which a single molecule would be exposed, by means of particle tracing simulations through a full-scale packed bed DBD reactor, as well as an empty DBD reactor. We find that the fraction of microdischarges to which the molecules are exposed can be approximated as the microdischarge volume over the entire reactor gas volume. The use of this concept provides good agreement between a plasma-catalytic kinetics model and experiments for plasma-catalytic NH3 synthesis. We also show that the concept of the fraction of microdischarges indicates the efficiency by which the plasma power is transferred to the gas molecules. This generalised concept is also applicable for other spatially and temporally non-uniform plasmas. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000618776000001 |
Publication Date |
2021-04-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Excellence of Science FWO-FNRS project, FWO grant ID GoF9618n ; Flemish Government, project P2C (HBC.2019.0108) ; H2020 European Research Council, grant agreement No 810182 – SCOPE ERC Synergy pr ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No 810182—SCOPE ERC Synergy project) and by the Flemish Government through the Moonshot cSBO project P2C (HBC. 2019.0108). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Hamid Ahmadi Eshtehardi for discussions on the plasma-kinetic DBD model and Yannick Engelmann for discussions on the surface kinetics model. |
Approved |
Most recent IF: 2.588 |
Call Number |
PLASMANT @ plasmant @c:irua:175878 |
Serial |
6674 |
Permanent link to this record |
|
|
|
Author |
Song, C.-H.; Attri, P.; Ku, S.-K.; Han, I.; Bogaerts, A.; Choi, E.H. |
Title |
Cocktail of reactive species generated by cold atmospheric plasma: oral administration induces non-small cell lung cancer cell death |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
54 |
Issue |
18 |
Pages |
185202 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, with 85% of all lung cancer reported as NSCLC. Moreover, there are no effective treatments in advanced NSCLC. This study shows for the first time that oral administration of plasma-treated water (PTW) can cure advanced NSCLC. The cold plasma in water generates a cocktail of reactive species, and oral administration of this cocktail to mice showed no toxicities even at the highest dose of PTW, after a single dose and repeated doses for 28 d in mice. In vivo studies reveal that PTW showed favorable anticancer effects on chemo-resistant lung cancer, similarly to gefitinib treatment as a reference drug in a chemo-resistant NSCLC model. The anticancer activities of PTW seem to be involved in inhibiting proliferation and angiogenesis and enhancing apoptosis in the cancer cells. Interestingly, the PTW contributes to enhanced immune response and improved cachexia in the model. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
|
Language |
|
Wos |
000621503200001 |
Publication Date |
2021-05-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
National Research Foundation (NRF) of Korea, NRF-2016K1A4A3914113 ; We gratefully acknowledge financial support from the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University. |
Approved |
Most recent IF: 2.588 |
Call Number |
PLASMANT @ plasmant @c:irua:176649 |
Serial |
6747 |
Permanent link to this record |
|
|
|
Author |
Wang, W.; Butterworth, T.; Bogaerts, A. |
Title |
Plasma propagation in a single bead DBD reactor at different dielectric constants : insights from fluid modelling |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
54 |
Issue |
21 |
Pages |
214004 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Packed bed dielectric barrier discharge (PB-DBD) plasma reactors are very promising for various plasma catalysis applications, but the exact mechanisms of plasma-catalyst interaction are far from understood, because the plasma discharge and catalyst/packing properties are mutually dependent. To better understand the effect of packing dielectric material on the electrical plasma properties, we study here a single bead DBD plasma reactor operating in dry air, with beads of different dielectric constant and for different applied voltages, by means of fluid modelling validated by optical imaging experiments. Our study reveals that the plasma in the single bead DBD reactor can manifest itself in two different modalities, i.e. (a) polar discharges at the bead poles in contact with the electrodes, and (b) a streamer discharge caused by surface ionization waves, which bridges the gas gap. Beads with high dielectric constant result in localised electric field enhancement and hence yield a reduction of the applied voltage required for plasma production. At low applied voltage, the discharge appears as polar discharges between the bead and the electrodes, and upon higher voltage it undergoes a transition into a bridging streamer discharge. The transition voltage to the streamer mode rises for beads with higher dielectric constant. These observations are important for plasma catalysis applications. A higher dielectric constant yields a higher electric field and thus higher average electron energy and density, giving rise to more reactive species, but it also yields a confined discharge near the contact points of packing beads, limiting the interaction area between the catalyst and the active plasma species. In addition, our model reveals that the dielectric bead behaves as a capacitor and traps charges, which can explain the significant occurrence of partial discharging in PB-DBDs and non-parallelogram shaped Lissajous plots. Hence, equivalent circuit modelling of PB-DBDs should take into account the role of packing beads in charge trapping as a capacitor. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
|
Wos |
000626451000001 |
Publication Date |
2021-02-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ admin @ c:irua:177571 |
Serial |
6772 |
Permanent link to this record |
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|
|
Author |
Bal, K.M.; Neyts, E.C. |
Title |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
54 |
Issue |
39 |
Pages |
394004 |
Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
Abstract |
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
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Language |
|
Wos |
000674464100001 |
Publication Date |
2021-09-30 |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. |
Approved |
Most recent IF: 2.588 |
Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
Permanent link to this record |
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|
|
Author |
Adamovich, I.; Agarwal, S.; Ahedo, E.; Alves, L.L.; Baalrud, S.; Babaeva, N.; Bogaerts, A.; Bourdon, A.; Bruggeman, P.J.; Canal, C.; Choi, E.H.; Coulombe, S.; Donkó, Z.; Graves, D.B.; Hamaguchi, S.; Hegemann, D.; Hori, M.; Kim, H.-h; Kroesen, G.M.W.; Kushner, M.J.; Laricchiuta, A.; Li, X.; Magin, T.E.; Mededovic Thagard, S.; Miller, V.; Murphy, A.B.; Oehrlein, G.S.; Puac, N.; Sankaran, R.M.; Samukawa, S.; Shiratani, M.; Šimek, M.; Tarasenko, N.; Terashima, K.; Thomas Jr, E.; Trieschmann, J.; Tsikata, S.; Turner, M.M.; van der Walt, I.J.; van de Sanden, M.C.M.; von Woedtke, T. |
Title |
The 2022 Plasma Roadmap: low temperature plasma science and technology |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
55 |
Issue |
37 |
Pages |
373001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The 2022 Roadmap is the next update in the series of Plasma Roadmaps published by<italic>Journal of Physics</italic>D with the intent to identify important outstanding challenges in the field of low-temperature plasma (LTP) physics and technology. The format of the Roadmap is the same as the previous Roadmaps representing the visions of 41 leading experts representing 21 countries and five continents in the various sub-fields of LTP science and technology. In recognition of the evolution in the field, several new topics have been introduced or given more prominence. These new topics and emphasis highlight increased interests in plasma-enabled additive manufacturing, soft materials, electrification of chemical conversions, plasma propulsion, extreme plasma regimes, plasmas in hypersonics, data-driven plasma science and technology and the contribution of LTP to combat COVID-19. In the last few decades, LTP science and technology has made a tremendously positive impact on our society. It is our hope that this roadmap will help continue this excellent track record over the next 5–10 years. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000821410400001 |
Publication Date |
2022-09-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.4 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
Grants-in-Aid for Scientific Research, 15H05736 ; FCT-Fundação para a Ciência e a Tecnologia, UIDB/50010/2020 ; Russian Foundation for Basic Research, 20-02-00320 ; Lam Research Corporation; National Office for Research, Development, and Innovation of Hungary, K-134462 ; Czech Science Foundation, GA 18-04676S ; Japan Society for the Promotion of Science, 20H00142 ; MESTD of Republic of Serbia, 451-03-68/2021-14/200024 ; NASA; Dutch Foundation for Scientific Research; U.S. National Science Foundation, CBET 1703439 ; U.S. Department of Energy, DE-SC-0001234 ; Grantová Agentura České Republiky, GA 18-04676S ; Army Research Office, W911NF-20-1-0105 ; National Natural Science Foundation of China, 51825702 ; European Research Council, Starting Grant #259354 ; European Space Agency, GSTP ; U.S. Air Force Office of Scientific Research, FA9550-17-1-0370 ; Safran Aircraft Engines, POSEIDON ; Agence Nationale de la Recherche, ANR-16-CHIN-003–01 ; H2020 European Research Council, ERC Synergy Grant 810182 SCOPE ; JST CREST, JPMJCR19R3 ; Federal German Ministry of Education and Research, 03Z22DN11 ; National Research Foundation of Korea, 2016K1A4A3914113 ; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, 200021_169180 ; Departament d’Innovació, Universitats i Empresa, Generalitat de Catalunya, SGR2017-1165 ; Ministerio de Economía, Industria y Competitividad, Gobierno de España, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; Deutsche Forschungsgemeinschaft, 138690629 – TRR 87 ; Grant-in-Aid for Exploratory Research, 18K18753 ; |
Approved |
Most recent IF: 3.4 |
Call Number |
PLASMANT @ plasmant @c:irua:189203 |
Serial |
7075 |
Permanent link to this record |
|
|
|
Author |
Cenian, A.; Chernukho, A.; Bogaerts, A.; Gijbels, R. |
Title |
Comment on 'Integral cross sections for electron impact excitation of electronic states of N2' |
Type |
Editorial |
Year |
2002 |
Publication |
Journal of physics: B : atomic and molecular physics |
Abbreviated Journal |
J Phys B-At Mol Opt |
Volume |
35 |
Issue |
24 |
Pages |
5163-5166 |
Keywords |
Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Based on the existing experimental data and their statistical errors, it is not possible to make a sound recommendation of the cross-section set of Campbell et al (J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 1185). We comment on this paper. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Iop publishing ltd |
Place of Publication |
Bristol |
Editor |
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Language |
|
Wos |
000180629500021 |
Publication Date |
2002-12-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-4075; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.792 |
Times cited |
2 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.792; 2002 IF: 1.969 |
Call Number |
UA @ lucian @ c:irua:40193 |
Serial |
409 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Bultinck, E.; Kolev, I.; Schwaederlé, L.; van Aeken, K.; Buyle, G.; Depla, D. |
Title |
Computer modelling of magnetron discharges |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
42 |
Issue |
19 |
Pages |
194018,1-194018,12 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, some modelling approaches to describe direct current (dc) magnetron discharges developed in our research groups will be presented, including an analytical model, Monte Carlo simulations for the electrons and for the sputtered atoms, a hybrid Monte Carlo-fluid model and particle-in-cell-Monte Carlo collision simulations. The strengths and limitations of the various modelling approaches will be explained, and some characteristic simulation results will be illustrated. Furthermore, some other simulation methods related to the magnetron device will be briefly explained, more specifically for calculating the magnetic field distribution inside the discharge, and for describing the (reactive) sputtering. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000269993100020 |
Publication Date |
2009-09-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
32 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
Call Number |
UA @ lucian @ c:irua:78168 |
Serial |
462 |
Permanent link to this record |
|
|
|
Author |
Bogaerts, A.; Eckert, M.; Mao, M.; Neyts, E. |
Title |
Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
44 |
Issue |
17 |
Pages |
174030-174030,16 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000289512700030 |
Publication Date |
2011-04-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
25 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2011 IF: 2.544 |
Call Number |
UA @ lucian @ c:irua:88364 |
Serial |
463 |
Permanent link to this record |
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|
|
Author |
Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A. |
Title |
Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
47 |
Issue |
29 |
Pages |
293001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000338860300001 |
Publication Date |
2014-06-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
28 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
Call Number |
UA @ lucian @ c:irua:117853 |
Serial |
472 |
Permanent link to this record |
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|
|
Author |
Tinck, S.; Tillocher, T.; Dussart, R.; Bogaerts, A. |
Title |
Cryogenic etching of silicon with SF6 inductively coupled plasmas: a combined modelling and experimental study |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
48 |
Issue |
48 |
Pages |
155204 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000351856600009 |
Publication Date |
2015-03-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2015 IF: 2.721 |
Call Number |
c:irua:124209 |
Serial |
551 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. |
Title |
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 |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
39 |
Issue |
9 |
Pages |
1948-1953 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000238233900035 |
Publication Date |
2006-04-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2006 IF: 2.077 |
Call Number |
UA @ lucian @ c:irua:57254 |
Serial |
634 |
Permanent link to this record |
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|
|
Author |
Bultinck, E.; Bogaerts, A. |
Title |
The effect of the magnetic field strength on the sheath region of a dc magnetron discharge |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
41 |
Issue |
|
Pages |
202007,1-5 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A 2d3v particle-in-cell/Monte Carlo collisions model was applied to study the influence of the magnetic field strength on the cathode sheath region of a direct current (dc) magnetron discharge. When applying a magnetic field of 520-730 G, the cathode sheath width decreases with magnetic field strength, whereas, if a stronger magnetic field is applied (i. e. from 730 to 2600 G), the sheath width increases. This is explained by studying the structure of the sheath in different magnetic field strengths in terms of the electron and ion densities. The consequences of sheath structure on the sputter deposition process are also investigated. It is found that the magnetic field strength can control the erosion profile and the sputter rate. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000260131700007 |
Publication Date |
2008-10-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
16 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2008 IF: 2.104 |
Call Number |
UA @ lucian @ c:irua:70630 |
Serial |
847 |
Permanent link to this record |
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|
Author |
Petrović, D.; Martens, T.; van Dijk, J.; Brok, W.J.M.; Bogaerts, A. |
Title |
Fluid modelling of an atmospheric pressure dielectric barrier discharge in cylindrical geometry |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
42 |
Issue |
20 |
Pages |
205206,1-205206,12 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A numerical parameter study has been performed for a cylindrical atmospheric pressure dielectric barrier discharge (DBD) in helium with nitrogen impurities using a two-dimensional time-dependent fluid model. The calculated electric currents and gap voltages as a function of time for a given applied potential are presented, as well as the number densities of the various plasma species. This study shows that for the geometry under consideration the applied voltage parameters have a large impact on the electric current profiles and that the discharge current is always determined by the electron and ion conduction currents while the displacement current is nearly negligible. A relative broadening of the current profiles (compared with the duration of the half cycle of the applied voltage) with an increase in the applied frequency is obtained. Nearly sinusoidal current wave forms, usually typical for radio frequency DBDs, are observed while still operating at the frequencies of tens of kilohertz. For the setup under investigation, the Townsend mode of the DBD is observed in the entire range of applied voltage amplitudes and frequencies. It is shown that the average power density dissipated in the discharge increases with rising applied voltage and frequency. An increase in applied voltage frequency leads to an increase in the electron density and a decrease in electron energy, while increasing the voltage amplitude has the opposite effect. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000270563200028 |
Publication Date |
2009-09-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
29 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2009 IF: 2.083 |
Call Number |
UA @ lucian @ c:irua:78202 |
Serial |
1228 |
Permanent link to this record |