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| Author | Yusupov, M.; Wende, K.; Kupsch, S.; Neyts, E.C.; Reuter, S.; Bogaerts, A. | ||||
| Title | Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments | Type | A1 Journal article | ||
| Year | 2017 | Publication | Scientific reports | Abbreviated Journal | Sci Rep-Uk |
| Volume | 7 | Issue | 7 | Pages | 5761 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We report on multi-level atomistic simulations for the interaction of reactive oxygen species (ROS) with the head groups of the phospholipid bilayer, and the subsequent effect of head group and lipid tail oxidation on the structural and dynamic properties of the cell membrane. Our simulations are validated by experiments using a cold atmospheric plasma as external ROS source. We found that plasma treatment leads to a slight initial rise in membrane rigidity, followed by a strong and persistent increase in fluidity, indicating a drop in lipid order. The latter is also revealed by our simulations. This study is important for cancer treatment by therapies producing (extracellular) ROS, such as plasma treatment. These ROS will interact with the cell membrane, first oxidizing the head groups, followed by the lipid tails. A drop in lipid order might allow them to penetrate into the cell interior (e.g., through pores created due to oxidation of the lipid tails) and cause intracellular oxidative damage, eventually leading to cell death. This work in general elucidates the underlying mechanisms of ROS interaction with the cell membrane at the atomic level. | ||||
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| Language | Wos | 000405746500072 | Publication Date | 2017-07-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2045-2322 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
4.259 | Times cited | 27 | Open Access | OpenAccess |
| Notes | M.Y. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), grant number 1200216 N. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. S.R. and S.K. acknowledge funding by the BMBF (FKZ: 03Z2DN12). S.R. acknowledges funding by the Ministry of Education, Science and Culture of the State of Mecklenburg-Vorpommern (AU 15001). The authors thank M. Hammer for the support and discussion in the biophysical studies and J. Van der Paal for the interesting discussions. | Approved | Most recent IF: 4.259 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:144627 | Serial | 4630 | ||
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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) | ||||
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| 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 | 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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| 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 | 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 | 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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| 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 | 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 | 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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| 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 | 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 | 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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| Language | Wos | 000406334300034 | Publication Date | 2017-06-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 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 | 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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| 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 | 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 | 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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| Language | Wos | 000428779700007 | Publication Date | 2018-03-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 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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| Language | Wos | 000621595300016 | Publication Date | 2021-01-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 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 | Grubova, I.Y.; Surmenev, R.A.; Neyts, E.C.; Koptyug, A.V.; Volkova, A.P.; Surmeneva, M.A. | ||||
| Title | Combined first-principles and experimental study on the microstructure and mechanical characteristics of the multicomponent additive-manufactured Ti-35Nb-7Zr-5Ta alloy | Type | A1 Journal article | ||
| Year | 2023 | Publication | ACS Omega | Abbreviated Journal | |
| Volume | 8 | Issue | 30 | Pages | 27519-27533 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | New & beta;-stabilizedTi-based alloys are highly promising forbone implants, thanks in part to their low elasticity. The natureof this elasticity, however, is as yet unknown. We here present combinedfirst-principles DFT calculations and experiments on the microstructure,structural stability, mechanical characteristics, and electronic structureto elucidate this origin. Our results suggest that the studied & beta;Ti-35Nb-7Zr-5Ta wt % (TNZT) alloy manufacturedby the electron-beam powder bed fusion (E-PBF) method has homogeneousmechanical properties (H = 2.01 & PLUSMN; 0.22 GPa and E = 69.48 & PLUSMN; 0.03 GPa) along the building direction,which is dictated by the crystallographic texture and microstructuremorphologies. The analysis of the structural and electronic properties,as the main factors dominating the chemical bonding mechanism, indicatesthat TNZT has a mixture of strong metallic and weak covalent bonding.Our calculations demonstrate that the softening in the Cauchy pressure(C & PRIME; = 98.00 GPa) and elastic constant C ̅ ( 44 ) = 23.84 GPa is the originof the low elasticity of TNZT. Moreover, the nature of this softeningphenomenon can be related to the weakness of the second and thirdneighbor bonds in comparison with the first neighbor bonds in theTNZT. Thus, the obtained results indicate that a carefully designedTNZT alloy can be an excellent candidate for the manufacturing oforthopedic internal fixation devices. In addition, the current findingscan be used as guidance not only for predicting the mechanical propertiesbut also the nature of elastic characteristics of the newly developedalloys with yet unknown properties. | ||||
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| Language | Wos | 001031269000001 | Publication Date | 2023-07-18 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2470-1343 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.1 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 4.1; 2023 IF: NA | |||
| Call Number | UA @ admin @ c:irua:198313 | Serial | 9011 | ||
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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. | ||||
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| Language | Wos | 000281353900042 | Publication Date | 2010-08-16 | |
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| ISSN | 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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| Language | Wos | 000279422700032 | Publication Date | 2010-05-25 | |
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| ISSN | 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 | ||
| Permanent link to this record | |||||
| 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. | ||||
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| 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 | 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 | 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. | ||||
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| 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 | 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 | ||
| Permanent link to this record | |||||
| 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 | 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 | ||
| Permanent link to this record | |||||
| 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. |
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| 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 | 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 | ||
| Permanent link to this record | |||||
| Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Activation of CO2on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 124 | Issue | 12 | Pages | 6747-6755 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211), Cu(110), and Cu(001) surfaces. We observe that the binding energy of the CO2 molecule on Cu surfaces increases significantly upon increasing the applied electric field strength. In addition, rougher surfaces respond more effectively to the presence of the external electric field toward facilitating the formation of a carbonate-like CO2 structure and the transformation of the most stable adsorption mode from physisorption to chemisorption. The presence of surface charges further strengthens the electric field effect and consequently causes an improved bending of the CO2 molecule and C−O bond length elongation. On the other hand, a net charge in the absence of an externally applied electric field shows only a marginal effect on CO2 binding. The chemisorbed CO2 is more stable and further activated when the effects of an external electric field, rough surface, and surface charge are combined. These results can help to elucidate the underlying factors that control CO2 activation in heterogeneous and plasma catalysis, as well as in electrochemical processes. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000526396900030 | Publication Date | 2020-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.7 | Times cited | Open Access | ||
| Notes | Bijzonder Onderzoeksfonds, 32249 ; The financial support from the TOP research project of the Research Fund of the University of Antwerp (grant ID: 32249) is highly acknowledged by the authors. The computational resources used in this study were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Governmentdepartment EWI. | Approved | Most recent IF: 3.7; 2020 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:168606 | Serial | 6361 | ||
| Permanent link to this record | |||||
| 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 | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000859545200001 | Publication Date | 2022-08-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record | |
| 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 | |||||
| Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
| Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 128 | Issue | 21 | Pages | 8611-8620 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | ||
| Impact Factor |
3.7 | Times cited | Open Access | ||
| Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption | Type | A1 Journal article | ||
| Year | 2021 | Publication | Nanomaterials | Abbreviated Journal | Nanomaterials-Basel |
| Volume | 11 | Issue | 7 | Pages | 1794 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts. | ||||
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| Language | Wos | 000676140500001 | Publication Date | 2021-07-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2079-4991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.553 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.553 | |||
| Call Number | UA @ admin @ c:irua:180372 | Serial | 8174 | ||
| Permanent link to this record | |||||
| Author | Eckert, M.; Neyts, E.; Bogaerts, A. | ||||
| Title | Modeling adatom surface processes during crystal growth: a new implementation of the Metropolis Monte Carlo algorithm | Type | A1 Journal article | ||
| Year | 2009 | Publication | CrystEngComm | Abbreviated Journal | Crystengcomm |
| Volume | 11 | Issue | 8 | Pages | 1597-1608 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, a new implementation of the Metropolis Monte Carlo (MMC) algorithm is presented. When combining the MMC model with a molecular dynamics (MD) code, crystal growth by plasma-enhanced chemical vapor deposition can be simulated. As the MD part simulates impacts of growth species onto the surface on a time scale of picoseconds, the MMC algorithm simulates the slower adatom surface processes. The implementation includes a criterion for the selection of atoms that are allowed to be displaced during the simulation, and a criterion of after how many MMC cycles the simulation is stopped. We performed combined MD-MMC simulations for hydrocarbon species that are important for the growth of ultrananocrystalline diamond (UNCD) films at partially hydrogenated diamond surfaces, since this implementation is part of a study of the growth mechanisms of (ultra)nanocrystalline diamond films. Exemplary for adatom arrangements during the growth of UNCD, the adatom surface behavior of C and C2H2 at diamond (111)1 × 1, C and C4H2 at diamond (111)1 × 1 and C3 at diamond (100)2 × 1 has been investigated. For all cases, the diamond crystal structure is pursued under the influence of MMC simulation. Additional longer time-scale MD simulations put forward very similar structures, verifying the MMC algorithm. Nevertheless, the MMC simulation time is typically one order of magnitude shorter than the MD simulation time. | ||||
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| Language | Wos | 000268184300021 | Publication Date | 2009-04-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1466-8033; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.474 | Times cited | 15 | Open Access | |
| Notes | Approved | Most recent IF: 3.474; 2009 IF: 4.183 | |||
| Call Number | UA @ lucian @ c:irua:77374 | Serial | 2106 | ||
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| Author | 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. | ||||
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| 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 | 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 | Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. | ||||
| Title | Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals | Type | A1 Journal article | ||
| Year | 2006 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 88 | Issue | Pages | 141922 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000236612000037 | Publication Date | 2006-04-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.411 | Times cited | 35 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2006 IF: 3.977 | |||
| Call Number | UA @ lucian @ c:irua:57642 | Serial | 817 | ||
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| Author | Dumpala, S.; Broderick, S.R.; Khalilov, U.; Neyts, E.C.; van Duin, A.C.T.; Provine, J.; Howe, R.T.; Rajan, K. | ||||
| Title | Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation | Type | A1 Journal article | ||
| Year | 2015 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 106 | Issue | 106 | Pages | 011602 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature. | ||||
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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000347976900008 | Publication Date | 2015-01-06 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-6951;1077-3118; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.411 | Times cited | 19 | Open Access | |
| Notes | Approved | Most recent IF: 3.411; 2015 IF: 3.302 | |||
| Call Number | c:irua:122300 | Serial | 1679 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube | Type | A1 Journal article | ||
| Year | 2018 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
| Volume | 439 | Issue | 439 | Pages | 934-945 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000427457100112 | Publication Date | 2018-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.387 | Times cited | 8 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 3.387 | |||
| Call Number | UA @ lucian @ c:irua:150745 | Serial | 4960 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
| Volume | 496 | Issue | 496 | Pages | 143618 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000488957400004 | Publication Date | 2019-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.387 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:163695 | Serial | 6294 | ||
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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. | ||||
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| Language | Wos | 000384715400001 | Publication Date | 2016-09-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1361-6595 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.302 | Times cited | 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. | ||||
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| Language | Wos | 000424520100001 | Publication Date | 2018-02-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1361-6595 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.302 | Times cited | 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. | ||||
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| Language | Wos | 000432351700002 | Publication Date | 2018-05-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1361-6595 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.302 | Times cited | 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 | Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. | ||||
| Title | Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics | Type | A1 Journal article | ||
| Year | 2020 | Publication | Computational Materials Science | Abbreviated Journal | Comp Mater Sci |
| Volume | 177 | Issue | Pages | 109581 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. | ||||
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| Language | Wos | 000519576300001 | Publication Date | 2020-02-08 | |
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| ISSN | 0927-0256 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.3 | Times cited | Open Access | ||
| Notes | JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. | Approved | Most recent IF: 3.3; 2020 IF: 2.292 | ||
| Call Number | PLASMANT @ plasmant @c:irua:166773 | Serial | 6333 | ||
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