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Author Eckert, M.; Neyts, E.; Bogaerts, A.
Title Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges Type A1 Journal article
Year 2010 Publication Crystal growth & design Abbreviated Journal Cryst Growth Des
Volume 10 Issue 9 Pages 4123-4134
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000281353900042 Publication Date 2010-08-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1528-7483;1528-7505; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.055 Times cited 11 Open Access
Notes Approved Most recent IF: 4.055; 2010 IF: 4.390
Call Number UA @ lucian @ c:irua:83696 Serial 694
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Author Eckert, M.; Neyts, E.; Bogaerts, A.
Title Insights into the growth of (ultra)nanocrystalline diamond by combined molecular dynamics and Monte Carlo simulations Type A1 Journal article
Year 2010 Publication Crystal growth & design Abbreviated Journal Cryst Growth Des
Volume 10 Issue 7 Pages 3005-3021
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, we present the results of combined molecular dynamics−Metropolis Monte Carlo (MD-MMC) simulations of hydrocarbon species at flat diamond (100)2 × 1 and (111)1 × 1 surfaces. The investigated species are considered to be the most important growth species for (ultra)nanocrystalline diamond ((U)NCD) growth. When applying the MMC algorithm to stuck species at monoradical sites, bonding changes are only seen for CH2. The sequence of the bond breaking and formation as put forward by the MMC simulations mimics the insertion of CH2 into a surface dimer as proposed in the standard growth model of diamond. For hydrocarbon species attached to two adjacent radical (biradical) sites, the MMC simulations give rise to significant changes in the bonding structure. For UNCD, the combinations of C3 and C3H2, and C3 and C4H2 (at diamond (100)2 × 1) and C and C2H2 (at diamond (111)1 × 1) are the most successful in nucleating new crystal layers. For NCD, the following combinations pursue the diamond structure the best: C2H2 and C3H2 (at diamond (100)2 × 1) and CH2 and C2H2 (at diamond (111)1 × 1). The different behaviors of the hydrocarbon species at the two diamond surfaces are related to the different sterical hindrances at the diamond surfaces.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000279422700032 Publication Date 2010-05-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1528-7483;1528-7505; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.055 Times cited 13 Open Access
Notes Approved Most recent IF: 4.055; 2010 IF: 4.390
Call Number UA @ lucian @ c:irua:83065 Serial 1675
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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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Corporate Author Thesis
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 (down) 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 Neyts, E.; Bogaerts, A.
Title Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study Type A1 Journal article
Year 2006 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 8 Issue 17 Pages 2066-2071
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000236970300011 Publication Date 2006-03-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 7 Open Access
Notes Approved Most recent IF: 4.123; 2006 IF: 2.892
Call Number UA @ lucian @ c:irua:57353 Serial 1625
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Author Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
Title Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study Type A1 Journal article
Year 2013 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 15 Issue 36 Pages 15091-15097
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000323520600029 Publication Date 2013-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 3 Open Access
Notes ; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was 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 and the Universiteit Antwerpen. ; Approved Most recent IF: 4.123; 2013 IF: 4.198
Call Number UA @ lucian @ c:irua:110793 Serial 3130
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Author Dabaghmanesh, S.; Neyts, E.C.; Partoens, B.
Title van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 23139-23146
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000382109300040 Publication Date 2016-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 6 Open Access
Notes ; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:135701 Serial 4311
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Author Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B.
Title A first principles study of p-type defects in LaCrO3 Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 34 Pages 22870-22876
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000408671600026 Publication Date 2017-08-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 16 Open Access OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:145621 Serial 4735
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Author Gogoi, A.; Neyts, E.C.; Peeters, F.M.
Title Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions Type A1 Journal article
Year 2024 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 26 Issue 13 Pages 10265-10272
Keywords A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC)
Abstract Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001186465400001 Publication Date 2024-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.3 Times cited Open Access
Notes Approved Most recent IF: 3.3; 2024 IF: 4.123
Call Number UA @ admin @ c:irua:204792 Serial 9168
Permanent link to this record
 
 
Author Ali, S.; Myasnichenko, V.S.; Neyts, E.C.
Title Size-dependent strain and surface energies of gold nanoclusters Type A1 Journal article
Year 2016 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 18 Issue 18 Pages 792-800
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
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Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000369480600017 Publication Date 2015-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 37 Open Access
Notes Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:131626 Serial 4243
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Author Shirazi, M.; Bogaerts, A.; Neyts, E.C.
Title A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 19 Pages 19150-19158
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000406334300034 Publication Date 2017-06-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 10 Open Access OpenAccess
Notes Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed 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 Universiteit Antwerpen. Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @ c:irua:144794 Serial 4633
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Author Bal, K.M.; Neyts, E.C.
Title Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches Type A1 Journal article
Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 20 Issue 13 Pages 8456-8459
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000428779700007 Publication Date 2018-03-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 8 Open Access OpenAccess
Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – 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 – department EWI. Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @c:irua:150357 Serial 4916
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Author Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C.
Title Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 7 Pages 4205-4216
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000621595300016 Publication Date 2021-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. 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. Approved Most recent IF: 4.123
Call Number PLASMANT @ plasmant @c:irua:176672 Serial 6742
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Author Cassimon, J.; Kovács, A.; Neyts, E.; Cornet, I.; Billen, P.
Title Deacetylation of mannosylerythritol lipids in hydrophobic natural deep eutectic solvents Type A1 Journal article
Year 2023 Publication European journal of organic chemistry Abbreviated Journal
Volume 27 Issue 5 Pages e202300934-10
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Abstract Mannosylerythritol lipids (MELs) are a promising group of biosurfactants due to their high fermentation yield, selfassembly and biological activity. During fermentation by Pseudozyma aphidis, a mixture of MELs with different levels of acylation is formed, of which the fully deacetylated form is the most valuable. In order to reduce the environmental impact of deacetylation, an enzymatic process using natural deep eutectic solvents (NADES) has been developed. We tested the deacetylation of a purified MELs mixture with immobilized Candida antarctica lipase B enzyme and 2-ethylhexanol as co-substrate in 140 h reactions with different NADES. We identified hydrophobic NADES systems with similar yields and kinetics as in pure 2-ethylhexanol solvent. Our results indicate that deacetylation of MELs mixtures in NADES as a solvent is possible with yields comparable to pure co-substrate and that hydrophobic NADES without carboxylic acid compounds facilitate the reaction to the greatest extent.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2023-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1434-193x; 1099-0690 ISBN Additional Links UA library record
Impact Factor 2.8 Times cited Open Access
Notes Approved Most recent IF: 2.8; 2023 IF: 2.834
Call Number UA @ admin @ c:irua:201382 Serial 9017
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Author Neyts, E.C.; Bogaerts, A.
Title Combining molecular dynamics with Monte Carlo simulations : implementations and applications Type A1 Journal article
Year 2013 Publication Theoretical chemistry accounts : theory, computation, and modeling Abbreviated Journal Theor Chem Acc
Volume 132 Issue 2 Pages 1320-12
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000318294700010 Publication Date 2012-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1432-881X;1432-2234; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.89 Times cited 27 Open Access
Notes Approved Most recent IF: 1.89; 2013 IF: 2.143
Call Number UA @ lucian @ c:irua:104725 Serial 404
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Author Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A.
Title Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls Type A1 Journal article
Year 2012 Publication New journal of physics Abbreviated Journal New J Phys
Volume 14 Issue 9 Pages 093043
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
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Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000309393400001 Publication Date 2012-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 47 Open Access
Notes Approved Most recent IF: 3.786; 2012 IF: 4.063
Call Number UA @ lucian @ c:irua:101014 Serial 189
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Author Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A.
Title Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field Type A1 Journal article
Year 2015 Publication New journal of physics Abbreviated Journal New J Phys
Volume 17 Issue 17 Pages 103005
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of

malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000367328100001 Publication Date 2015-10-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1367-2630; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.786 Times cited 18 Open Access
Notes CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure 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 Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608). Approved Most recent IF: 3.786; 2015 IF: 3.558
Call Number c:irua:129178 Serial 3955
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Author Bogaerts, A.; De Bie, C.; Eckert, M.; Georgieva, V.; Martens, T.; Neyts, E.; Tinck, S.
Title Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas Type A1 Journal article
Year 2010 Publication Pure and applied chemistry Abbreviated Journal Pure Appl Chem
Volume 82 Issue 6 Pages 1283-1299
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, an overview is given of modeling activities going on in our research group, for describing the plasma chemistry and plasmasurface interactions in reactive plasmas. The plasma chemistry is calculated by a fluid approach or by hybrid Monte Carlo (MC)fluid modeling. An example of both is illustrated in the first part of the paper. The example of fluid modeling is given for a dielectric barrier discharge (DBD) in CH4/O2, to describe the partial oxidation of CH4 into value-added chemicals. The example of hybrid MCfluid modeling concerns an inductively coupled plasma (ICP) etch reactor in Ar/Cl2/O2, including also the description of the etch process. The second part of the paper deals with the treatment of plasmasurface interactions on the atomic level, with molecular dynamics (MD) simulations or a combination of MD and MC simulations.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000279063900010 Publication Date 2010-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1365-3075;0033-4545; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.626 Times cited 13 Open Access
Notes Approved Most recent IF: 2.626; 2010 IF: 2.134
Call Number UA @ lucian @ c:irua:82108 Serial 2134
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Author Bruggeman, P.J.; Kushner, M.J.; Locke, B.R.; Gardeniers, J.G.E.; Graham, W.G.; Graves, D.B.; Hofman-Caris, R.C.H.M.; Maric, D.; Reid, J.P.; Ceriani, E.; Fernandez Rivas, D.; Foster, J.E.; Garrick, S.C.; Gorbanev, Y.; Hamaguchi, S.; Iza, F.; Jablonowski, H.; Klimova, E.; Kolb, J.; Krcma, F.; Lukes, P.; Machala, Z.; Marinov, I.; Mariotti, D.; Mededovic Thagard, S.; Minakata, D.; Neyts, E.C.; Pawlat, J.; Petrovic, Z.L.; Pflieger, R.; Reuter, S.; Schram, D.C.; Schröter, S.; Shiraiwa, M.; Tarabová, B.; Tsai, P.A.; Verlet, J.R.R.; von Woedtke, T.; Wilson, K.R.; Yasui, K.; Zvereva, G.
Title Plasma–liquid interactions: a review and roadmap Type A1 Journal article
Year 2016 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 25 Issue 5 Pages 053002
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma–liquid interactions represent a growing interdisciplinary area of research involving plasma science, fluid dynamics, heat and mass transfer, photolysis, multiphase chemistry and aerosol science. This review provides an assessment of the state-of-the-art of this multidisciplinary area and identifies the key research challenges. The developments in diagnostics, modeling and further extensions of cross section and reaction rate databases that are necessary to address these challenges are discussed. The review focusses on nonequilibrium plasmas.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000384715400001 Publication Date 2016-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 460 Open Access
Notes This manuscript originated from discussions at the Lorentz Center Workshop ‘Gas/Plasma–Liquid Interface: Transport, Chemistry and Fundamental Data’ that took place at the Lorentz Center, Leiden University in the Netherlands from August 4, through August 8, 2014, and follow-up discussions since the workshop. All authors acknowledge the support of the Lorentz Center, the COST action TD1208 (Electrical Discharges with Liquids for Future Applications) and the Royal Dutch Academy of Sciences for their financial support. PJB, MJK, DBG and JEF acknowledge the support of the ‘Center on Control of Plasma Kinetics’ of the United States Department of Energy Office of Fusion Energy Science (DE-SC0001319). In addition, PJB and BRL acknowledge the support of the National Science Foundation (PHY 1500135 and CBET 1236225, respectively). In addition the enormous help of Mrs. Victoria Piorek (University of Minnesota) in the formatting of the final document including the references is gratefully acknowledged. Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @ c:irua:144654 Serial 4628
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Author Bal, K.M.; Huygh, S.; Bogaerts, A.; Neyts, E.C.
Title Effect of plasma-induced surface charging on catalytic processes: application to CO2activation Type A1 Journal article
Year 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 27 Issue 2 Pages 024001
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Understanding the nature and effect of the multitude of plasma–surface interactions in plasma catalysis is a crucial requirement for further process development and improvement. A particularly intriguing and rather unique property of a plasma-catalytic setup is the ability of the plasma to modify the electronic structure, and hence chemical properties, of the catalyst through charging, i.e. the absorption of excess electrons. In this work, we develop a quantum chemical model based on density functional theory to study excess negative surface charges in a heterogeneous catalyst exposed to a plasma. This method is specifically applied to investigate plasma-catalytic CO2 activation on supported M/Al2O3 (M=Ti, Ni, Cu) single atom catalysts. We find that (1) the presence of a negative surface charge dramatically improves the reductive power of the catalyst, strongly promoting the splitting of CO2 to CO and oxygen, and (2) the relative activity of the investigated transition metals is also changed upon charging, suggesting that controlled surface charging is a powerful additional parameter to tune catalyst activity and selectivity. These results strongly point to plasma-induced surface charging of the catalyst as an important factor contributing to the plasma-catalyst synergistic effects frequently reported for plasma catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000424520100001 Publication Date 2018-02-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 19 Open Access OpenAccess
Notes KMB is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation—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— department EWI. Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:149285 Serial 4813
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Author Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A.
Title Enhancement of plasma generation in catalyst pores with different shapes Type A1 Journal article
Year 2018 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 27 Issue 5 Pages 055008
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma generation inside catalyst pores is of utmost importance for plasma catalysis, as the existence of plasma species inside the pores affects the active surface area of the catalyst available to the plasma species for catalytic reactions. In this paper, the electric field enhancement, and thus the plasma production inside catalyst pores with different pore shapes is studied with a two-dimensional fluid model. The results indicate that the electric field will be significantly enhanced near tip-like structures. In a conical pore with small opening, the strongest electric field appears at the opening and bottom corners of the pore, giving rise to a prominent ionization rate throughout the pore. For a cylindrical pore, the electric field is only enhanced at the bottom corners of the pore, with lower absolute value, and thus the ionization rate inside the pore is only slightly enhanced. Finally, in a conical pore with large opening, the electric field is characterized by a maximum at the bottom of the pore, yielding a similar behavior for the ionization rate. These results demonstrate that the shape of the pore has a significantly influence on the electric field enhancement, and thus modifies the plasma properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000432351700002 Publication Date 2018-05-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 11 Open Access OpenAccess
Notes This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant No. G.0217.14N) and the Fundamental Research Funds for the Central Universities (Grant No. DUT17LK52). Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:151546 Serial 4998
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Author Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
Title Comment on “Misinterpretation of the Shuttleworth equation” Type A1 Journal Article
Year 2024 Publication Scripta Materialia Abbreviated Journal Scripta Materialia
Volume 250 Issue Pages 116186
Keywords A1 Journal Article; CMT
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2024-05-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1359-6462 ISBN Additional Links
Impact Factor 6 Times cited Open Access
Notes Research Foundation Flanders; Approved Most recent IF: 6; 2024 IF: 3.747
Call Number UA @ lucian @ CMT Serial 9116
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Author Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A.
Title Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 13 Pages 134301-134301,9
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000302290500001 Publication Date 2012-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 31 Open Access
Notes Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97160 Serial 3809
Permanent link to this record
 
 
Author Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M.
Title Modeling PECVD growth of nanostructured carbon materials Type A1 Journal article
Year 2009 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us
Volume 13 Issue 3/4 Pages 399-412
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present here some of our modeling efforts for PECVD growth of nanostructured carbon materials with focus on amorphous hydrogenated carbon. Experimental data from an expanding thermal plasma setup were used as input for the simulations. Attention was focused both on the film growth mechanism, as well as on the hydrocarbon reaction mechanisms during growth of the films. 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. The film growth results are in correspondence with the experiment. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000274202300012 Publication Date 2010-02-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1093-3611; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:80991 Serial 2138
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Author Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Herrebout, D.; Kolev, I.; Madani, M.; Neyts, E.
Title Numerical modeling for a better understanding of gas discharge plasmas Type A1 Journal article
Year 2005 Publication High temperature material processes Abbreviated Journal High Temp Mater P-Us
Volume 9 Issue 3 Pages 321-344
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000231634100001 Publication Date 2005-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1093-3611; 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:55832 Serial 2398
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Author Nematollahi, P.; Neyts, E.C.
Title Distribution pattern of metal atoms in bimetal-doped pyridinic-N₄ pores determines their potential for electrocatalytic N₂ reduction Type A1 Journal article
Year 2022 Publication Journal Of Physical Chemistry A Abbreviated Journal J Phys Chem A
Volume 126 Issue 20 Pages 3080-3089
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doping two single transition-metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. However, what if the substrate contains more than one vacancy site? Then, the combination of two TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bimetal composition. In this study, we investigate ammonia synthesis under mild electrocatalytic conditions on a transition-metal-doped porous C24N24 catalyst using density functional theory (DFT). The TMs studied include Ti, Mn, and Cu in a 2:4 dopant ratio (Ti2Mn4@C24N24 and Ti2Cu4@N-24(24)). Our computations show that a single Ti atom in both catalysts exhibits the highest selectivity for N-2 fixation at ambient conditions. This work is a good theoretical model to establish the structure-activity relationship, and the knowledge earned from the metal-N-4 moieties may help studies of related nanomaterials, especially those with curved structures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000804119800003 Publication Date 2022-05-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 1089-5639; 1520-5215 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.9 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.9
Call Number UA @ admin @ c:irua:189023 Serial 7146
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Author Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B.
Title Foundations of plasma catalysis for environmental applications Type A1 Journal article
Year 2022 Publication Plasma Sources Science & Technology Abbreviated Journal Plasma Sources Sci T
Volume Issue Pages
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma catalysis is gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000804396200001 Publication Date 2022-03-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.8 Times cited Open Access OpenAccess
Notes H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support 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) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). Approved Most recent IF: 3.8
Call Number PLASMANT @ plasmant @c:irua:188539 Serial 7070
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Author Heyne, M.H.; de Marneffe, J.-F.; Delabie, A.; Caymax, M.; Neyts, E.C.; Radu, I.; Huyghebaert, C.; De Gendt, S.
Title Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon Type A1 Journal article
Year 2017 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 28 Issue 28 Pages 04LT01
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a method for area selective deposition of 2D WS2 nanoribbons with tunable thickness on a dielectric substrate. The process is based on a complete conversion of a prepatterned, H-terminated Si layer to metallic W by WF6, followed by in situ sulfidation by H2S. The reaction process, performed at 450 degrees C, yields nanoribbons with lateral dimension down to 20 nm and with random basal plane orientation. The thickness of the nanoribbons is accurately controlled by the thickness of the pre-deposited Si layer. Upon rapid thermal annealing at 900 degrees C under inert gas, the WS2 basal planes align parallel to the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000391445100001 Publication Date 2016-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 13 Open Access OpenAccess
Notes Approved Most recent IF: 3.44
Call Number UA @ lucian @ c:irua:140382 Serial 4471
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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
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000242650600008 Publication Date 2006-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 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
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Author Neyts, E.; Eckert, M.; Bogaerts, A.
Title Molecular dynamics simulations of the growth of thin a-C:H films under additional ion bombardment: influence of the growth species and the Ar+ ion kinetic energy Type A1 Journal article
Year 2007 Publication Chemical vapor deposition Abbreviated Journal Chem Vapor Depos
Volume 13 Issue 6/7 Pages 312-318
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000248381800007 Publication Date 2007-07-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.333 Times cited 14 Open Access
Notes Approved Most recent IF: 1.333; 2007 IF: 1.936
Call Number UA @ lucian @ c:irua:64532 Serial 2176
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Author Eckert, M.; Neyts, E.; Bogaerts, A.
Title Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films Type A1 Journal article
Year 2008 Publication Chemical vapor deposition Abbreviated Journal Chem Vapor Depos
Volume 14 Issue 7/8 Pages 213-223
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000259302700008 Publication Date 2008-08-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN (down) 0948-1907;1521-3862; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.333 Times cited 25 Open Access
Notes Approved Most recent IF: 1.333; 2008 IF: 1.483
Call Number UA @ lucian @ c:irua:70001 Serial 2177
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