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| Author | Vets, C.; Neyts, E.C. | ||||
| Title | Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials | Type | A1 Journal article | ||
| Year | 2017 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 121 | Issue | 28 | Pages | 15430-15436 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000406355700050 | Publication Date | 2017-06-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
4.536 | Times cited | 2 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ lucian @ c:irua:145206 | Serial | 4725 | ||
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| Author | Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. | ||||
| Title | High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane | Type | A1 Journal Article | ||
| Year | 2018 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 122 | Issue | 17 | Pages | 9389-9396 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | The resistance of a TiO2 anatase (001) surface to coke formation was studied in the context of dry reforming of methane using density functional theory (DFT) calculations. As carbon atoms act as precursors for coke formation, the resistance to coke formation can be measured by the carbon coverage of the surface. This is related to the stability of different CHx (x = 0−3) species and their rate of hydrogenation and dehydrogenation on the TiO2 surface. Therefore, we studied the reaction mechanisms and their corresponding rates as a function of the temperature for the dehydrogenation of the species on the surface. We found that the stabilities of C and CH are significantly lower than those of CH3 and CH2. The hydrogenation rates of the different species are significantly higher than the dehydrogenation rates in a temperature range of 300−1000 K. Furthermore, we found that dehydrogenation of CH3, CH2, and CH will only occur at appreciable rates starting from 600, 900, and 900 K, respectively. On the basis of these results, it is clear that the anatase (001) surface has a high coke resistance, and it is thus not likely that the surface will become poisoned by coke during dry reforming of methane. As the rate limiting step in dry reforming is the dissociative adsorption of CH4, we studied an alternative approach to thermal catalysis. We found that the temperature threshold for dry reforming is at least 700 K. This threshold temperature may be lowered by the use of plasma-catalysis, where the appreciable rates of adsorption of plasma-generated CHx radicals result in bypassing the rate limiting step of the reaction. | ||||
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| Language | Wos | 000431723700014 | Publication Date | 2018-05-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 1 | Open Access | OpenAccess |
| Notes | Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:151529c:irua:152816 | Serial | 5000 | ||
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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 10 | Pages | 6141-6147 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. | ||||
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| Language | Wos | 000461537400035 | Publication Date | 2019-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 5 | Open Access | Not_Open_Access: Available from 21.02.2020 |
| Notes | Fonds Wetenschappelijk Onderzoek, 11V8915N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158117 | Serial | 5160 | ||
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| Author | Jafarzadeh, A.; Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 11 | Pages | 6516-6525 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Surface charging is an often overlooked factor in many plasma-surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu-5 and Ni-5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis. | ||||
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| Language | Wos | 000462260700024 | Publication Date | 2019-02-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | 4 | Open Access | OpenAccess |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:159422 | Serial | 5281 | ||
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| Author | Van de Sompel, P.; Khalilov, U.; Neyts, E.C. | ||||
| Title | Contrasting H-etching to OH-etching in plasma-assisted nucleation of carbon nanotubes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 14 | Pages | 7849-7855 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | To gain full control over the growth of carbon nanotubes (CNTs) using plasma-enhanced chemical vapor deposition (PECVD), a thorough understanding of the underlying plasma-catalyst mechanisms is required. Oxygen-containing species are often used as or added to the growth precursor gas, but these species also yield various radicals and ions, which may simultaneously etch the CNT during the growth. At present, the effect of these reactive species on the growth onset has not yet been thoroughly investigated. We here report on the etching mechanism of incipient CNT structures from OH and O radicals as derived from combined (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations. Our results indicate that the oxygen-containing radicals initiate a dissociation process. In particular, we show how the oxygen species weaken the interaction between the CNT and the nanocluster. As a result of this weakened interaction, the CNT closes off and dissociates from the cluster in the form of a fullerene. Beyond the specific systems studied in this work, these results are generically important in the context of PECVD-based growth of CNTs using oxygen-containing precursors. | ||||
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| Language | Wos | 000641307100032 | Publication Date | 2021-04-06 | |
| 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 |
4.536 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:178393 | Serial | 7729 | ||
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| Author | Nematollahi, P.; Ma, H.; Schneider, W.F.; Neyts, E.C. | ||||
| Title | DFT and microkinetic comparison of ru-doped porphyrin-like graphene and nanotubes toward catalytic formic acid decomposition and formation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 34 | Pages | 18673-18683 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Immobilization of single metal atoms on a solid host opens numerous possibilities for catalyst designs. If that host is a two-dimensional sheet, sheet curvature becomes a design parameter potentially complementary to host and metal composition. Here, we use a combination of density functional theory calculations and microkinetic modeling to compare the mechanisms and kinetics of formic acid decomposition and formation, chosen for their relevance as a potential hydrogen storage medium, over single Ru atoms anchored to pyridinic nitrogen in a planar graphene flake (RuN4-G) and curved carbon nanotube (RuN4-CNT). Activation barriers are lowered and the predicted turnover frequencies are increased over RuN4-CNT relative to RuN4-CNT. The results highlight the potential of curvature control as a means to achieve high performance and robust catalysts. | ||||
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| Language | Wos | 000693413400013 | Publication Date | 2021-08-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.536 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:181538 | Serial | 7805 | ||
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| Author | Brault, P.; Neyts, E.C. | ||||
| Title | Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering | Type | A1 Journal article | ||
| Year | 2015 | Publication | Catalysis today | Abbreviated Journal | Catal Today |
| Volume | 256 | Issue | 256 | Pages | 3-12 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000360085300002 | Publication Date | 2015-02-28 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0920-5861; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.636 | Times cited | 18 | Open Access | |
| Notes | Approved | Most recent IF: 4.636; 2015 IF: 3.893 | |||
| Call Number | c:irua:127408 | Serial | 2174 | ||
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| Author | Neyts, E.C.; Ostrikov, K.(K.) | ||||
| Title | Nanoscale thermodynamic aspects of plasma catalysis | Type | A1 Journal article | ||
| Year | 2015 | Publication | Catalysis today | Abbreviated Journal | Catal Today |
| Volume | 256 | Issue | 256 | Pages | 23-28 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Plasma catalysis continues to gain increasing scientific interest, both in established fields like toxic waste abatement and emerging fields like greenhouse gas conversion into value-added chemicals. Attention is typically focused on the obtained conversion process selectivity, rates and energy efficiency. Much less attention is usually paid to the underlying mechanistic aspects of the processes that occur. In this contribution, we critically examine a number of fundamentally important nanoscale thermodynamic aspects of plasma catalysis, which are very relevant to these processes but so far have been overlooked or insufficiently covered in the plasma catalysis literature. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000360085300004 | Publication Date | 2015-03-25 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0920-5861; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.636 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 4.636; 2015 IF: 3.893 | |||
| Call Number | c:irua:127409 | Serial | 2274 | ||
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| Author | Nozaki, T.; Neyts, E.C.; Sankaran, M.; Ostrikov, K.(K.); Liu, C.-J. | ||||
| Title | Plasmas for enhanced catalytic processes (ISPCEM 2014) | Type | Editorial | ||
| Year | 2015 | Publication | Catalysis today | Abbreviated Journal | Catal Today |
| Volume | 256 | Issue | 256 | Pages | 1-2 |
| Keywords | Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000360085300001 | Publication Date | 2015-08-21 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0920-5861; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.636 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 4.636; 2015 IF: 3.893 | |||
| Call Number | c:irua:127407 | Serial | 2641 | ||
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| Author | Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Huygh, S.; Bal, K.M.; Neyts, E.C. | ||||
| Title | Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study | Type | A1 Journal article | ||
| Year | 2013 | Publication | Catalysis today | Abbreviated Journal | Catal Today |
| Volume | 211 | Issue | Pages | 131-136 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In recent years, the potential use of hydrogen as a clean energy source has gained considerable attention. Especially H2 formation by Ni-catalyzed reforming of methane at elevated temperatures is an attractive process. However, a more fundamental knowledge at the atomic level is needed for a full comprehension of the reactions at the catalyst surface. In this contribution, we therefore investigate the H2 formation after CHx impacts on a Ni(1 1 1) surface in the temperature range 4001600 K, by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. While some H2 formation is already observed at the lower temperatures, substantial H2 formation is only obtained at elevated temperatures of 1400 K and above. At 1600 K, the H2 molecules are even the most frequently formed species. In direct correlation with the increasing dehydrogenation at elevated temperatures, an increased surface-to-subsurface C-diffusivity is observed as well. This study highlights the major importance of the temperature on the H2 formation. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000320697800020 | Publication Date | 2013-03-25 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0920-5861; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.636 | Times cited | 27 | Open Access | |
| Notes | Approved | Most recent IF: 4.636; 2013 IF: 3.309 | |||
| Call Number | UA @ lucian @ c:irua:108675 | Serial | 3500 | ||
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| Author | Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes | Type | A1 Journal article | ||
| Year | 2017 | Publication | Biochimica et biophysica acta : G : general subjects | Abbreviated Journal | Bba-Gen Subjects |
| Volume | 1861 | Issue | 1861 | Pages | 839-847 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability. Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane. Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage. General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play. |
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| Language | Wos | 000397366200012 | Publication Date | 2017-01-27 | |
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| ISSN | 0304-4165 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
4.702 | Times cited | Open Access | OpenAccess | |
| Notes | This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flem | Approved | Most recent IF: 4.702 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:140095 | Serial | 4413 | ||
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| Author | Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G. | ||||
| Title | Establishing uniform acceptance in force biased Monte Carlo simulations | Type | A1 Journal article | ||
| Year | 2012 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
| Volume | 8 | Issue | 6 | Pages | 1865-1869 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods. | ||||
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| Language | Wos | 000305092400002 | Publication Date | 2012-05-16 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 1549-9618;1549-9626; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.245 | Times cited | 20 | Open Access | |
| Notes | Approved | Most recent IF: 5.245; 2012 IF: 5.389 | |||
| Call Number | UA @ lucian @ c:irua:99090 | Serial | 1082 | ||
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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds | Type | A1 Journal article | ||
| Year | 2015 | Publication | Journal of chemical theory and computation | Abbreviated Journal | J Chem Theory Comput |
| Volume | 11 | Issue | 11 | Pages | 4545-4554 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The hyperdynamics method is a powerful tool to simulate slow processes at the atomic level. However, the construction of an optimal hyperdynamics potential is a task that is far from trivial. Here, we propose a generally applicable implementation of the hyperdynamics algorithm, borrowing two concepts from metadynamics. First, the use of a collective variable (CV) to represent the accelerated dynamics gives the method a very large flexibility and simplicity. Second, a metadynamics procedure can be used to construct a suitable history-dependent bias potential on-the-fly, effectively turning the algorithm into a self-learning accelerated molecular dynamics method. This collective variable-driven hyperdynamics (CVHD) method has a modular design: both the local system properties on which the bias is based, as well as the characteristics of the biasing method itself, can be chosen to match the needs of the considered system. As a result, system-specific details are abstracted from the biasing algorithm itself, making it extremely versatile and transparent. The method is tested on three model systems: diffusion on the Cu(001) surface and nickel-catalyzed methane decomposition, as examples of reactive processes with a bond-length-based CV, and the folding of a long polymer-like chain, using a set of dihedral angles as a CV. Boost factors up to 109, corresponding to a time scale of seconds, could be obtained while still accurately reproducing correct dynamics. | ||||
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| Language | Wos | 000362921700004 | Publication Date | 2015-09-02 | |
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| ISSN | 1549-9618 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.245 | Times cited | 41 | Open Access | |
| Notes | K.M.B. is funded as Ph.D. fellow (aspirant) of the FWOFlanders (Fund for Scientific Research-Flanders), Grant No. 11 V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), funded by the Hercules Foundation and the Flemish Government−Department EWI. | Approved | Most recent IF: 5.245; 2015 IF: 5.498 | ||
| Call Number | c:irua:128183 | Serial | 3991 | ||
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| Author | Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; | ||||
| Title | Multilayer MoS2 growth by metal and metal oxide sulfurization | Type | A1 Journal article | ||
| Year | 2016 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
| Volume | 4 | Issue | 4 | Pages | 1295-1304 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. | ||||
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| Language | Wos | 000370723300020 | Publication Date | 2016-01-05 | |
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| ISSN | 2050-7526; 2050-7534 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.256 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 5.256 | |||
| Call Number | UA @ lucian @ c:irua:132327 | Serial | 4211 | ||
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| Author | Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S. | ||||
| Title | The conversion mechanism of amorphous silicon to stoichiometric WS2 | Type | A1 Journal article | ||
| Year | 2018 | Publication | Journal of materials chemistry C : materials for optical and electronic devices | Abbreviated Journal | J Mater Chem C |
| Volume | 6 | Issue | 15 | Pages | 4122-4130 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000430538000036 | Publication Date | 2018-03-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2050-7526 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.256 | Times cited | 4 | Open Access | OpenAccess |
| Notes | This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). | Approved | Most recent IF: 5.256 | ||
| Call Number | PLASMANT @ plasmant @c:irua:150968 | Serial | 4921 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N₂O and O₂ as oxidants | Type | A1 Journal article | ||
| Year | 2020 | Publication | Applied Catalysis A-General | Abbreviated Journal | Appl Catal A-Gen |
| Volume | 602 | Issue | Pages | 117716-10 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this work, the effects of N-doping into the Co-doped single vacancy (Co-SV-G) and di-vacancy graphene flake (Co-dV-G) are investigated and compared toward direct oxidation of methane to methanol (DOMM) employing two different oxidants (N2O and O-2) using density functional theory (DFT) calculation. We found that DOMM on CoN3-G utilizing the N2O molecule as oxygen-donor proceeds via a two-step reaction with low activation energies. In addition, we found that although CoN3-G might be a good catalyst for methane conversion, it can also catalyze the oxidation of methanol to CO2 and H2O due to the required low activation barriers. Moreover, the adsorption behaviors of CHx (x = 0-4) species and dehydrogenation of CHx (x = 1-4) species on CoN3-G are investigated. We concluded that CoN3-G can be used as an efficient catalyst for DOMM and N-2O reduction at ambient conditions which may serve as a guide for fabricating effective C/N catalysts in energy-related devices. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000554006800046 | Publication Date | 2020-06-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0926-860x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.5 | Times cited | Open Access | ||
| Notes | ; This work was performed with the financial support from the Doctoral Fund of the Antwerp University (NO. BOFLP33099). All the simulations are performed on resources provided by the high-performance computing center of Antwerp University. ; | Approved | Most recent IF: 5.5; 2020 IF: 4.339 | ||
| Call Number | UA @ admin @ c:irua:171219 | Serial | 6485 | ||
| Permanent link to this record | |||||
| Author | Bal, K.M.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Physical Chemistry Letters | Abbreviated Journal | J Phys Chem Lett |
| Volume | 11 | Issue | 2 | Pages | 401-406 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000508473400008 | Publication Date | 2020-01-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.7 | Times cited | Open Access | ||
| Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. | Approved | Most recent IF: 5.7; 2020 IF: 9.353 | ||
| Call Number | PLASMANT @ plasmant @c:irua:165587 | Serial | 5442 | ||
| Permanent link to this record | |||||
| Author | Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. | ||||
| Title | Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions | Type | A1 Journal Article;Plasma catalysis | ||
| Year | 2021 | Publication | Acs Sustainable Chemistry & Engineering | Abbreviated Journal | Acs Sustain Chem Eng |
| Volume | 9 | Issue | 39 | Pages | 13151-13163 |
| Keywords | A1 Journal Article;Plasma catalysis; Eley−Rideal reactions; Volcano plots; Vibrational excitation; Radical reactions; Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Plasma catalysis is an emerging new technology for the electrification and downscaling of NH3 synthesis. Increasing attention is being paid to the optimization of plasma catalysis with respect to the plasma conditions, the catalyst material, and their mutual interaction. In this work we use microkinetic models to study how the total conversion process is impacted by the combination of different plasma conditions and transition metal catalysts. We study how plasma-generated radicals and vibrationally excited N2 (present in a dielectric barrier discharge plasma) interact with the catalyst and impact the NH3 turnover frequencies (TOFs). Both filamentary and uniform plasmas are studied, based on plasma chemistry models that provided plasma phase speciation and vibrational distribution functions. The Langmuir−Hinshelwood reaction rate coefficients (i.e., adsorption reactions and subsequent reactions among adsorbates) are determined using conventional scaling relations. An additional set of Eley−Rideal reactions (i.e., direct reactions of plasma radicals with adsorbates) was added and a sensitivity analysis on the assumed reaction rate coefficients was performed. We first show the impact of different vibrational distribution functions on the catalytic dissociation of N2 and subsequent production of NH3, and we gradually include more radical reactions, to illustrate the contribution of these species and their corresponding reaction pathways. Analysis over a large range of catalysts indicates that different transition metals (metals such as Rh, Ni, Pt, and Pd) optimize the NH3TOFs depending on the population of the vibrational levels of N2. At higher concentrations of plasma-generated radicals, the NH3 TOFs become less dependent on the catalyst material, due to radical adsorptions on the more noble catalysts and Eley−Rideal reactions on the less noble catalysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000705367800004 | Publication Date | 2021-10-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2168-0485 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
5.951 | Times cited | Open Access | OpenAccess | |
| Notes | Basic Energy Sciences, DE-SC0021107 ; Vlaamse regering, HBC.2019.0108 ; H2020 European Research Council, 810182 ; Methusalem project – University of Antwerp; Excellence of science FWO-FNRS, GoF9618n ; TOP-BOF – University of Antwerp; DOCPRO3 – University of Antwerp; We acknowledge the financial support from the DOC-PRO3, the TOP-BOF, and the Methusalem project of the University of Antwerp, as well as from the European Research Council (ERC) (grant agreement No, 810182−SCOPE ERC Synergy project), under the European Union’s Horizon 2020 research and innovation programme, the Flemish Government through the Moonshot cSBO project P2C (HBC.2019.0108), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). Calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), 13162 | Approved | Most recent IF: 5.951 | ||
| Call Number | PLASMANT @ plasmant @c:irua:182482 | Serial | 6811 | ||
| Permanent link to this record | |||||
| Author | Kovács, A.; Yusupov, M.; Cornet, I.; Billen, P.; Neyts, E.C. | ||||
| Title | Effect of natural deep eutectic solvents of non-eutectic compositions on enzyme stability | Type | A1 Journal article | ||
| Year | 2022 | Publication | Journal Of Molecular Liquids | Abbreviated Journal | J Mol Liq |
| Volume | 366 | Issue | Pages | 120180-17 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) | ||||
| Abstract | Natural deep eutectic solvents (NADES) represent a green alternative to common organic solvents in the biochemical industry due to their benign behavior and tailorable properties, in particular as media for enzymatic reactions. However, to fully exploit their potential in enzymatic reactions, there is a need for a more fundamental understanding of how these neoteric solvents influence the course of these reac-tions. Thus, the aim of this study is to investigate the influence of NADES with various molar composi-tions on the stability and structure of enzymes, applying molecular dynamics simulations. This can help to better understand the effect of individual compounds of NADES, in addition to eutectic mixtures. More specifically, we simulate the behavior of Candida antarctica lipase B (CALB) enzyme in NADES com-posed of choline chloride with either urea, ethylene glycol or glycerol. Hereto, we monitor the NADES microstructure, the general stability of the enzyme and changes in the structure of its active sites and sur-face residues. Our simulations show that none of the studied NADES systems significantly disrupt the microstructure of the solvent or the stability of the CALB enzyme within the time scales of the simula-tions. The enzyme preserves its initial structure, size and intra-chain hydrogen bonds in all investigated compositions and, for the first time reported, also in NADES with increased hydrogen bond donating com-pound ratios. As the main novelty, our results indicate that, in addition to the composition, the molar ratio can be an additional variable to fine-tune the physicochemical properties of NADES without altering the enzyme characteristics. These findings could facilitate the development and application of task -tailored NADES media for biocatalytic processes. (c) 2022 Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000865431800010 | Publication Date | 2022-08-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0167-7322 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
6 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6 | |||
| Call Number | UA @ admin @ c:irua:191538 | Serial | 7265 | ||
| Permanent link to this record | |||||
| Author | Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. | ||||
| Title | Comment on “Misinterpretation of the Shuttleworth equation” | Type | A1 Journal ArticleUA | ||
| 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 | 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 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Bogaerts, A. | ||||
| Title | Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation | Type | A1 Journal article | ||
| Year | 2009 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 47 | Issue | 4 | Pages | 1028-1033 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The interaction of thermal and hyperthermal Ni ions with gas-phase C60 fullerene was investigated at two temperatures with classical molecular dynamics simulations using a recently developed interatomic many-body potential. The interaction between Ni and C60 is characterized in terms of the NiC60 binding sites, complex formation, and the collision and temperature induced deformation of the C60 cage structure. The simulations show how ion implantation theoretically allows the synthesis of both endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000264252900012 | Publication Date | 2008-12-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | 15 | Open Access | |
| Notes | Approved | Most recent IF: 6.337; 2009 IF: 4.504 | |||
| Call Number | UA @ lucian @ c:irua:76434 | Serial | 1260 | ||
| Permanent link to this record | |||||
| Author | Neyts, E.C.; Bogaerts, A. | ||||
| Title | Ion irradiation for improved graphene network formation in carbon nanotube growth | Type | A1 Journal article | ||
| Year | 2014 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 77 | Issue | Pages | 790-795 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Ion irradiation of carbon nanotubes very often leads to defect formation. However, we have recently shown that Ar ion irradiation in a limited energy window of 1025 eV may enhance the initial cap nucleation process, when the carbon network is in contact with the metal nanocatalyst. Here, we employ reactive molecular dynamics simulations to demonstrate that ion irradiation in a higher energy window of 1035 eV may also heal network defects after the nucleation stage through a non-metal-mediated mechanism, when the carbon network is no longer in contact with the metal nanocatalyst. The results demonstrate the possibility of beneficially utilizing ions in e.g. plasma-enhanced chemical vapour deposition of carbon nanotubes. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000340689400083 | Publication Date | 2014-06-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | 7 | Open Access | |
| Notes | Approved | Most recent IF: 6.337; 2014 IF: 6.196 | |||
| Call Number | UA @ lucian @ c:irua:118062 | Serial | 1745 | ||
| Permanent link to this record | |||||
| Author | Shariat, M.; Hosseini, S.I.; Shokri, B.; Neyts, E.C. | ||||
| Title | Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation | Type | A1 Journal article | ||
| Year | 2013 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 65 | Issue | Pages | 269-276 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Low-temperature growth of carbon nanotubes (CNTs) has been claimed to provide a route towards chiral-selective growth, enabling a host of applications. In this contribution, we employ reactive molecular dynamics simulations to demonstrate how plasma-based deposition allows such low-temperature growth. We first show how ion bombardment during the growth affects the carbon dissolution and precipitation process. We then continue to demonstrate how a narrow ion energy window allows CNT growth at 500 K. Finally, we also show how CNTs in contrast cannot be grown in thermal CVD at this low temperature, but only at high temperature, in agreement with experimental data. (C) 2013 Elsevier Ltd. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Oxford | Editor | ||
| Language | Wos | 000326773200031 | Publication Date | 2013-08-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | 21 | Open Access | |
| Notes | Approved | Most recent IF: 6.337; 2013 IF: 6.160 | |||
| Call Number | UA @ lucian @ c:irua:112697 | Serial | 2635 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Bogaerts, A.; Neyts, E.C. | ||||
| Title | Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes | Type | A1 Journal article | ||
| Year | 2017 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 118 | Issue | 118 | Pages | 452-457 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Selective etching allows for obtaining carbon nanotubes with a specific chirality. While plasma-assisted etching has already been used to separate metallic tubes from their semiconducting counterparts, little is known about the nanoscale mechanisms of the etching process. We combine (reactive) molecular dynamics (MD) and force-bias Monte Carlo (tfMC) simulations to study H-etching of CNTs. In particular, during the hydrogenation and subsequent etching of both the carbon cap and the tube, they sequentially transform to different carbon nanostructures, including carbon nanosheet, nanowall, and polyyne chains, before they are completely removed from the surface of a substrate-bound Ni-nanocluster.We also found that onset of the etching process is different in the cases of the cap and the tube, although the overall etching scenario is similar in both cases. The entire hydrogenation/etching process for both cases is analysed in detail, comparing with available theoretical and experimental evidences. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000401120800053 | Publication Date | 2017-03-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | 2 | Open Access | OpenAccess |
| Notes | U. K. gratefully acknowledges financial support from the Research Foundation – Flanders (FWO), Belgium (Grant No. 12M1315N). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @ c:irua:141915 | Serial | 4531 | ||
| Permanent link to this record | |||||
| Author | Aussems, D.U.B.; Bal, K.M.; Morgan, T.W.; van de Sanden, M.C.M.; Neyts, E.C. | ||||
| Title | Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux | Type | A1 Journal article | ||
| Year | 2018 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 137 | Issue | Pages | 527-532 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In order to optimize the plasma-synthesis and modification process of carbon nanomaterials for applications such as nanoelectronics and energy storage, a deeper understanding of fundamental hydrogengraphite/graphene interactions is required. Atomistic simulations by Molecular Dynamics have proven to be indispensable to illuminate these phenomena. However, severe time-scale limitations restrict them to very fast processes such as reflection, while slow thermal processes such as surface diffusion and molecular desorption are commonly inaccessible. In this work, we could however reach these thermal processes for the first time at time-scales and surface temperatures (1000 K) similar to high-flux plasma exposure experiments during the simulation of multilayer graphene etching by 5 eV H ions. This was achieved by applying the Collective Variable-Driven Hyperdynamics biasing technique, which extended the inter-impact time over a range of six orders of magnitude, down to a more realistic ion-flux of 1023m2s1. The results show that this not only causes a strong shift from predominant ion-to thermally induced interactions, but also significantly affects the hydrogen uptake and surface evolution. This study thus elucidates H ion-graphite/graphene interaction mechanisms and stresses the importance of including long time-scales in atomistic simulations at high surface temperatures to understand the dynamics of the ion-surface system. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000440661700056 | Publication Date | 2018-05-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | 4 | Open Access | Not_Open_Access: Available from 25.05.2020 |
| Notes | DIFFER is part of the Netherlands Organisation for Scientific Research (NWO). K.M.B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Fund for Scientific Research-Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government e department EWI. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:152172 | Serial | 4993 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Vets, C.; Neyts, E.C. | ||||
| Title | Catalyzed growth of encapsulated carbyne | Type | A1 Journal article | ||
| Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 153 | Issue | Pages | 1-5 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:160695 | Serial | 5187 | ||
| Permanent link to this record | |||||
| Author | Khalilov, U.; Neyts, E.C. | ||||
| Title | Mechanisms of selective nanocarbon synthesis inside carbon nanotubes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 72-78 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000598371500009 | Publication Date | 2020-09-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
6.337 | Times cited | Open Access | OpenAccess | |
| Notes | Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172459 | Serial | 6414 | ||
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| Author | Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. | ||||
| Title | Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 806-813 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. | ||||
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| Language | Wos | 000598371500084 | Publication Date | 2020-09-25 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.337 | Times cited | Open Access | OpenAccess | |
| Notes | Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; 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 812 | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172452 | Serial | 6421 | ||
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| Author | Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. | ||||
| Title | Indentation of graphene nano-bubbles | Type | A1 Journal article | ||
| Year | 2022 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
| Volume | 14 | Issue | 15 | Pages | 5876-5883 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Molecular dynamics simulations are used to investigate the effect of an AFM tip when indenting graphene nano bubbles filled by a noble gas (i.e. He, Ne and Ar) up to the breaking point. The failure points resemble those of viral shells as described by the Foppl-von Karman (FvK) dimensionless number defined in the context of elasticity theory of thin shells. At room temperature, He gas inside the bubbles is found to be in the liquid state while Ne and Ar atoms are in the solid state although the pressure inside the nano bubble is below the melting pressure of the bulk. The trapped gases are under higher hydrostatic pressure at low temperatures than at room temperature. | ||||
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| Language | Wos | 000776763000001 | Publication Date | 2022-03-30 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.7 | |||
| Call Number | UA @ admin @ c:irua:187924 | Serial | 7171 | ||
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| Author | Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S. | ||||
| Title | A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion | Type | A1 Journal article | ||
| Year | 2019 | Publication | 2D materials | Abbreviated Journal | 2D Mater |
| Volume | 6 | Issue | 3 | Pages | 035030 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials. | ||||
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| Language | Wos | 000468335500004 | Publication Date | 2019-04-23 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 2053-1583 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
6.937 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.937 | |||
| Call Number | UA @ admin @ c:irua:160229 | Serial | 5266 | ||
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