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Records |
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Author |
Engelmann, Y.; Bogaerts, A.; Neyts, E.C. |
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Title |
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
6 |
Issue |
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Pages |
11981-11987 |
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Keywords |
A1 Journal article; PLASMANT |
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Abstract |
Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method. |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000343000800049 |
Publication Date |
2014-07-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364;2040-3372; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.367 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2014 IF: 7.394 |
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Call Number |
UA @ lucian @ c:irua:119408 |
Serial |
3636 |
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Permanent link to this record |
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Author |
Huygh, S.; Bogaerts, A.; Bal, K.M.; Neyts, E.C. |
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Title |
High Coke Resistance of a TiO2Anatase (001) Catalyst Surface during Dry Reforming of Methane |
Type |
A1 Journal Article |
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Year |
2018 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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Volume |
122 |
Issue |
17 |
Pages |
9389-9396 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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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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Editor |
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Language |
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Wos |
000431723700014 |
Publication Date |
2018-05-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
Federaal Wetenschapsbeleid, IAP/7 ; Fonds Wetenschappelijk Onderzoek, G.0217.14N ; Onderzoeksfonds, Universiteit Antwerpen, 32249 ; |
Approved |
Most recent IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @c:irua:151529c:irua:152816 |
Serial |
5000 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
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Title |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
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Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
54 |
Issue |
39 |
Pages |
394004 |
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Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000674464100001 |
Publication Date |
2021-09-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. |
Approved |
Most recent IF: 2.588 |
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Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
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Permanent link to this record |
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Author |
Engelmann, Y.; van ’t Veer, K.; Gorbanev, Y.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. |
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Title |
Plasma Catalysis for Ammonia Synthesis: A Microkinetic Modeling Study on the Contributions of Eley–Rideal Reactions |
Type |
A1 Journal Article;Plasma catalysis |
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Year |
2021 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
9 |
Issue |
39 |
Pages |
13151-13163 |
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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) ; |
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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. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000705367800004 |
Publication Date |
2021-10-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2168-0485 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.951 |
Times cited |
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Open Access |
OpenAccess |
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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 |
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Call Number |
PLASMANT @ plasmant @c:irua:182482 |
Serial |
6811 |
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Permanent link to this record |
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Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Comment on “Misinterpretation of the Shuttleworth equation” |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Scripta Materialia |
Abbreviated Journal |
Scripta Materialia |
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Volume |
250 |
Issue |
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Pages |
116186 |
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Keywords |
A1 Journal Article; CMT |
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Abstract |
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Thesis |
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Publisher |
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Place of Publication |
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Wos |
001252293900001 |
Publication Date |
2024-05-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6462 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6 |
Times cited |
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Open Access |
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Notes |
Research Foundation Flanders; |
Approved |
Most recent IF: 6; 2024 IF: 3.747 |
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Call Number |
UA @ lucian @ CMTc:irua:206327 |
Serial |
9116 |
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Permanent link to this record |
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Author |
Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M. |
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Title |
Capillary Condensation of Water in Graphene Nanocapillaries |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett. |
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Volume |
24 |
Issue |
18 |
Pages |
5625-5630 |
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Keywords |
A1 Journal Article; CMT |
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Abstract |
Recent experiments have revealed that the macroscopic Kelvin equation remains surprisingly accurate even for nanoscale capillaries. This phenomenon was so far explained by the oscillatory behavior of the solid−liquid interfacial free energy. We here demonstrate thermodynamic and capillarity inconsistencies with this explanation. After revising the Kelvin equation, we ascribe its validity at nanoscale confinement to the effect of disjoining pressure.
To substantiate our hypothesis, we employed molecular dynamics simulations to evaluate interfacial heat transfer and wetting properties. Our assessments unveil a breakdown in a previously established proportionality between the work of adhesion and the Kapitza conductance at capillary heights below 1.3 nm, where the dominance of the work of adhesion shifts primarily from energy to entropy. Alternatively, the peak density of the initial water layer can effectively probe the work of adhesion. Unlike under bulk conditions, high confinement renders the work of adhesion entropically unfavorable. |
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Place of Publication |
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Wos |
001227815000001 |
Publication Date |
2024-05-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
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Open Access |
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Notes |
This work was supported by Research Foundation-Flanders (FWO, project No. G099219N). The computational resources used in this work were provided by the HPC core facility CalcUA of the University of Antwerp, and the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government. |
Approved |
Most recent IF: 10.8; 2024 IF: 12.712 |
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Call Number |
UA @ lucian @c:irua:206331 |
Serial |
9123 |
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Permanent link to this record |
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Author |
Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. |
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Title |
Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
128 |
Issue |
21 |
Pages |
8611-8620 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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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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Place of Publication |
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Wos |
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Publication Date |
2024-05-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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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 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9248 |
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Permanent link to this record |
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Author |
Michiels, R.; Gerrits, N.; Neyts, E.; Bogaerts, A. |
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Title |
Plasma Catalysis Modeling: How Ideal Is Atomic Hydrogen for Eley–Rideal? |
Type |
A1 Journal Article |
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Year |
2024 |
Publication |
The Journal of Physical Chemistry C |
Abbreviated Journal |
J. Phys. Chem. C |
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Volume |
128 |
Issue |
27 |
Pages |
11196-11209 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma catalysis is an emerging technology, but a lot of questions about the underlying surface mechanisms remain unanswered. One of these questions is how important Eley−Rideal (ER) reactions are, next to Langmuir−Hinshelwood reactions. Most plasma catalysis kinetic models predict ER reactions to be important and sometimes even vital for the surface chemistry. In this work, we take a critical look at how ER reactions involving H radicals are incorporated in kinetic models describing CO2 hydrogenation and NH3 synthesis. To this end, we construct potential energy surface (PES) intersections, similar to elbow plots constructed for dissociative chemisorption. The results of the PES intersections are in agreement with ab initio molecular dynamics (AIMD) findings in literature while being computationally much cheaper. We find that, for the reactions studied here, adsorption is more probable than a reaction via the hot atom (HA) mechanism, which in turn is more probable than a reaction via the ER mechanism. We also conclude that kinetic models of plasma-catalytic systems tend to overestimate the importance if ER reactions. Furthermore, as opposed to what is often assumed in kinetic models, the choice of catalyst will influence the ER reaction probability. Overall, the description of ER reactions is too much “ideal” in models. Based on our indings, we make a number of recommendations on how to incorporate ER reactions in kinetic models to avoid overestimation of their importance. |
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Wos |
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Publication Date |
2024-07-11 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447 |
ISBN |
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Additional Links |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1114921N ; Horizon 2020 Framework Programme, 810182 ; |
Approved |
Most recent IF: 3.7; 2024 IF: 4.536 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9251 |
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Permanent link to this record |
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Author |
Huygh, S.; Neyts, E.C. |
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Title |
Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
4908-4921 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The adsorption of C and CHx radicals on anatase (001) was studied using DFT within the generalized gradient approximation using the Perde-Burke-Ernzerhof (PBE) functional. We have studied the influence of oxygen vacancies in and at the surface on the adsorption properties of the radicals. For the oxygen vacancies in anatase (001), the most stable vacancy is located at the surface. For this vacancy, the maximal adsorption strength of C and CH decreases compared to the adsorption on the stoichiometric surface, but it increases for CH2 and CH3. If an oxygen vacancy is present in the first subsurface layer, the maximal adsorption strength increases for C, CH, CH2, and CH3. When the vacancy is present in the next subsurface layer, we find that only the CH3 adsorption is enhanced, while the maximal adsorption energies for the other radical species decrease. Not only does the precise location of the oxygen vacancy determine the maximal adsorption interaction, it also influences the adsorption strengths of the radicals at different surface configurations. This determines the probability of finding a certain adsorption configuration at the surface, which in turn influences the possible surface reactions. We find that C preferentially adsorbs far away from the oxygen vacancy, while CH2 and CH3 adsorb preferentially at the oxygen vacancy site. A fraction of CH partially adsorbs at the oxygen vacancy, and another fraction adsorbs further away from the vacancy. |
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Place of Publication |
Washington, D.C. |
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Wos |
000350840700052 |
Publication Date |
2015-02-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:124909 |
Serial |
63 |
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Permanent link to this record |
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Author |
Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
14 |
Issue |
9 |
Pages |
093043 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Publisher |
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Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000309393400001 |
Publication Date |
2012-09-27 |
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Series Title |
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Abbreviated Series Title |
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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 |
Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C. |
|
|
Title |
Atomistic modelling of CVD synthesis of carbon nanotubes and graphene |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
|
|
Volume |
5 |
Issue |
15 |
Pages |
6662-6676 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles. |
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Address |
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Corporate Author |
|
Thesis |
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000321675600003 |
Publication Date |
2013-06-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
7.367 |
Times cited |
52 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
|
|
Call Number |
UA @ lucian @ c:irua:109231 |
Serial |
200 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
|
|
Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
|
Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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|
Language |
|
Wos |
000275751900020 |
Publication Date |
2010-02-15 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.815 |
Times cited |
20 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
|
|
Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
|
Permanent link to this record |
|
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|
|
Author |
Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T. |
|
|
Title |
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature? |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
|
|
Volume |
115 |
Issue |
50 |
Pages |
24839-24848 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
|
Wos |
000297947700050 |
Publication Date |
2011-11-16 |
|
|
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 |
36 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
|
|
Call Number |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Shibuta, Y.; van Duin, A.C.T.; Bogaerts, A. |
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|
Title |
Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
|
|
Volume |
4 |
Issue |
11 |
Pages |
6665-6672 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics−Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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|
Language |
|
Wos |
000284438000043 |
Publication Date |
2010-10-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1936-0851;1936-086X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.942 |
Times cited |
129 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 13.942; 2010 IF: 9.865 |
|
|
Call Number |
UA @ lucian @ c:irua:84759 |
Serial |
294 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A. |
|
|
Title |
Changing chirality during single-walled carbon nanotube growth : a reactive molecular dynamics/Monte Carlo study |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of the American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
|
|
Volume |
133 |
Issue |
43 |
Pages |
17225-17231 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The growth mechanism and chirality formation of a single-walled carbon nanotube (SWNT) on a surface-bound nickel nanocluster are investigated by hybrid reactive molecular dynamics/force-biased Monte Carlo simulations. The validity of the interatomic potential used, the so-called ReaxFF potential, for simulating catalytic SWNT growth is demonstrated. The SWNT growth process was found to be in agreement with previous studies and observed to proceed through a number of distinct steps, viz., the dissolution of carbon in the metallic particle, the surface segregation of carbon with the formation of aggregated carbon clusters on the surface, the formation of graphitic islands that grow into SWNT caps, and finally continued growth of the SWNT. Moreover, it is clearly illustrated in the present study that during the growth process, the carbon network is continuously restructured by a metal-mediated process, thereby healing many topological defects. It is also found that a cap can nucleate and disappear again, which was not observed in previous simulations. Encapsulation of the nanoparticle is observed to be prevented by the carbon network migrating as a whole over the cluster surface. Finally, for the first time, the chirality of the growing SWNT cap is observed to change from (11,0) over (9,3) to (7,7). It is demonstrated that this change in chirality is due to the metal-mediated restructuring process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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|
Language |
|
Wos |
000297380900026 |
Publication Date |
2011-10-06 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0002-7863;1520-5126; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.858 |
Times cited |
116 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 13.858; 2011 IF: 9.907 |
|
|
Call Number |
UA @ lucian @ c:irua:92043 |
Serial |
309 |
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Permanent link to this record |
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Author |
Mortet, V.; Zhang, L.; Echert, M.; Soltani, A.; d' Haen, J.; Douheret, O.; Moreau, M.; Osswald, S.; Neyts, E.; Troadec, D.; Wagner, P.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K. |
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|
Title |
Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor deposition |
Type |
A3 Journal article |
|
Year |
2009 |
Publication |
Materials Research Society symposium proceedings |
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
1203 |
Pages |
|
|
|
Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Nanocrystalline diamond films have generated much interested due to their diamond-like properties and low surface roughness. Several techniques have been used to obtain a high re-nucleation rate, such as hydrogen poor or high methane concentration plasmas. In this work, the properties of nano-diamond films grown on silicon substrates using a continuous DC bias voltage during the complete duration of growth are studied. Subsequently, the layers were characterised by several morphological, structural and optical techniques. Besides a thorough investigation of the surface structure, using SEM and AFM, special attention was paid to the bulk structure of the films. The application of FTIR, XRD, multi wavelength Raman spectroscopy, TEM and EELS yielded a detailed insight in important properties such as the amount of crystallinity, the hydrogen content and grain size. Although these films are smooth, they are under a considerable compressive stress. FTIR spectroscopy points to a high hydrogen content in the films, while Raman and EELS indicate a high concentration of sp2 carbon. TEM and EELS show that these films consist of diamond nano-grains mixed with an amorphous sp2 bonded carbon, these results are consistent with the XRD and UV Raman spectroscopy data. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Wuhan |
Editor |
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Language |
|
Wos |
|
Publication Date |
2010-03-27 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1946-4274; |
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:81646 |
Serial |
327 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.C.; Bogaerts, A. |
|
|
Title |
Combining molecular dynamics with Monte Carlo simulations : implementations and applications |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Theoretical chemistry accounts : theory, computation, and modeling |
Abbreviated Journal |
Theor Chem Acc |
|
|
Volume |
132 |
Issue |
2 |
Pages |
1320-12 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000318294700010 |
Publication Date |
2012-12-19 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1432-881X;1432-2234; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.89 |
Times cited |
27 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 1.89; 2013 IF: 2.143 |
|
|
Call Number |
UA @ lucian @ c:irua:104725 |
Serial |
404 |
|
Permanent link to this record |
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|
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Author |
Hoon Park, J.; Kumar, N.; Hoon Park, D.; Yusupov, M.; Neyts, E.C.; Verlackt, C.C.W.; Bogaerts, A.; Ho Kang, M.; Sup Uhm, H.; Ha Choi, E.; Attri, P.; |
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|
Title |
A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
|
|
Volume |
5 |
Issue |
5 |
Pages |
13849 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Bacteria can be inactivated through various physical and chemical means, and these have always been the focus of extensive research. To further improve the methodology for these ends, two types of plasma systems were investigated: nano-second pulsed plasma (NPP) as liquid discharge plasma and an Argon gas-feeding dielectric barrier discharge (Ar-DBD) as a form of surface plasma. To understand the sterilizing action of these two different plasma sources, we performed experiments with Staphylococcus aureus (S. aureus) bacteria (wild type) and multidrug resistant bacteria (Penicillum-resistant, Methicillin-resistant and Gentamicin-resistant). We observed that both plasma sources can inactivate both the wild type and multidrug-resistant bacteria to a good extent. Moreover, we observed a change in the surface morphology, gene expression and β-lactamase activity. Furthermore, we used X-ray photoelectron spectroscopy to investigate the variation in functional groups (C-H/C-C, C-OH and C=O) of the peptidoglycan (PG) resulting from exposure to plasma species. To obtain atomic scale insight in the plasma-cell interactions and support our experimental observations, we have performed molecular dynamics simulations to study the effects of plasma species, such as OH, H2O2, O, O3, as well as O2 and H2O, on the dissociation/formation of above mentioned functional groups in PG. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
|
|
|
Language |
|
Wos |
000360909000001 |
Publication Date |
2015-09-09 |
|
|
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 |
32 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4.259; 2015 IF: 5.578 |
|
|
Call Number |
c:irua:127410 |
Serial |
419 |
|
Permanent link to this record |
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Author |
Bogaerts, A.; Bultinck, E.; Eckert, M.; Georgieva, V.; Mao, M.; Neyts, E.; Schwaederlé, L. |
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Title |
Computer modeling of plasmas and plasma-surface interactions |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
6 |
Issue |
5 |
Pages |
295-307 |
|
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
In this paper, an overview is given of different modeling approaches used for describing gas discharge plasmas, as well as plasma-surface interactions. A fluid model is illustrated for describing the detailed plasma chemistry in capacitively coupled rf discharges. The strengths and limitations of Monte Carlo simulations and of a particle-in-cell-Monte Carlo collisions model are explained for a magnetron discharge, whereas the capabilities of a hybrid Monte Carlo-fluid approach are illustrated for a direct current glow discharge used for spectrochemical analysis of materials. Finally, some examples of molecular dynamics simulations, for the purpose of plasma-deposition, are given. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
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Language |
|
Wos |
000266471800003 |
Publication Date |
2009-04-20 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1612-8850;1612-8869; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
18 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2009 IF: 4.037 |
|
|
Call Number |
UA @ lucian @ c:irua:76833 |
Serial |
461 |
|
Permanent link to this record |
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|
|
Author |
Bogaerts, A.; Eckert, M.; Mao, M.; Neyts, E. |
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|
Title |
Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
44 |
Issue |
17 |
Pages |
174030-174030,16 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this review paper, an overview is given of different modelling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modelling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e. (U)NCD and CNTs, both by mechanistic modelling and detailed atomistic simulations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
|
Wos |
000289512700030 |
Publication Date |
2011-04-15 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
25 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2011 IF: 2.544 |
|
|
Call Number |
UA @ lucian @ c:irua:88364 |
Serial |
463 |
|
Permanent link to this record |
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|
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Author |
Bogaerts, A.; de Bleecker, K.; Georgieva, V.; Kolev, I.; Madani, M.; Neyts, E. |
|
|
Title |
Computer simulations for processing plasmas |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
3 |
Issue |
2 |
Pages |
110-119 |
|
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
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Language |
|
Wos |
000235628300003 |
Publication Date |
2006-02-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1612-8850;1612-8869; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
8 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.846; 2006 IF: 2.298 |
|
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Call Number |
UA @ lucian @ c:irua:56076 |
Serial |
465 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Yusupov, M.; Verlackt, C.C.; Bogaerts, A. |
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Title |
Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
47 |
Issue |
29 |
Pages |
293001 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma medicine is a rapidly evolving multidisciplinary field at the intersection of chemistry, biochemistry, physics, biology, medicine and bioengineering. It holds great potential in medical, health care, dentistry, surgical, food treatment and other applications. This multidisciplinary nature and variety of possible applications come along with an inherent and intrinsic complexity. Advancing plasma medicine to the stage that it becomes an everyday tool in its respective fields requires a fundamental understanding of the basic processes, which is lacking so far. However, some major advances have already been made through detailed experiments over the last 15 years. Complementary, computer simulations may provide insight that is difficultif not impossibleto obtain through experiments. In this review, we aim to provide an overview of the various simulations that have been carried out in the context of plasma medicine so far, or that are relevant for plasma medicine. We focus our attention mostly on atomistic simulations dealing with plasmabiomolecule interactions. We also provide a perspective and tentative list of opportunities for future modelling studies that are likely to further advance the field. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000338860300001 |
Publication Date |
2014-06-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
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Call Number |
UA @ lucian @ c:irua:117853 |
Serial |
472 |
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Permanent link to this record |
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Author |
Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A. |
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Title |
Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
110 |
Issue |
6 |
Pages |
065501-65505 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000314687300022 |
Publication Date |
2013-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0031-9007;1079-7114; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
50 |
Open Access |
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Notes |
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Approved |
Most recent IF: 8.462; 2013 IF: 7.728 |
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Call Number |
UA @ lucian @ c:irua:105306 |
Serial |
616 |
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Permanent link to this record |
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Author |
Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. |
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Title |
Densification of thin a-C: H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
39 |
Issue |
9 |
Pages |
1948-1953 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000238233900035 |
Publication Date |
2006-04-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727;1361-6463; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.588 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.588; 2006 IF: 2.077 |
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Call Number |
UA @ lucian @ c:irua:57254 |
Serial |
634 |
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Permanent link to this record |
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Author |
Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A. |
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Title |
A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
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Volume |
49 |
Issue |
3 |
Pages |
1013-1017 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000286683500032 |
Publication Date |
2010-11-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0008-6223; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.337 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
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Call Number |
UA @ lucian @ c:irua:85139 |
Serial |
639 |
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Permanent link to this record |
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Author |
Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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Title |
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
95 |
Issue |
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Pages |
579-591 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT). |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000343781700077 |
Publication Date |
2014-09-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
15 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.292; 2014 IF: 2.131 |
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Call Number |
UA @ lucian @ c:irua:119409 |
Serial |
682 |
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Permanent link to this record |
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Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
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Title |
Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
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Volume |
10 |
Issue |
9 |
Pages |
4123-4134 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000281353900042 |
Publication Date |
2010-08-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1528-7483;1528-7505; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.055 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.055; 2010 IF: 4.390 |
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Call Number |
UA @ lucian @ c:irua:83696 |
Serial |
694 |
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Permanent link to this record |
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Author |
Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. |
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Title |
The effect of hydrogen on the electronic and bonding properties of amorphous carbon |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
18 |
Issue |
48 |
Pages |
10803-10815 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000242650600008 |
Publication Date |
2006-11-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
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Call Number |
UA @ lucian @ c:irua:60468 |
Serial |
816 |
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Permanent link to this record |
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Author |
Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. |
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Title |
Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
88 |
Issue |
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Pages |
141922 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000236612000037 |
Publication Date |
2006-04-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
35 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2006 IF: 3.977 |
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Call Number |
UA @ lucian @ c:irua:57642 |
Serial |
817 |
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Permanent link to this record |
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Author |
Xie, L.; Brault, P.; Coutanceau, C.; Bauchire, J.-M.; Caillard, A.; Baranton, S.; Berndt, J.; Neyts, E.C. |
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Title |
Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
162 |
Issue |
162 |
Pages |
21-26 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Amorphous platinum clusters supported on porous carbon have been envisaged for high-performance fuel cell electrodes. For this application, it is crucial to control the morphology of the Pt layer and the Ptsubstrate interaction to maximize activity and stability. We thus investigate the morphology evolution during Pt cluster growth on a porous carbon substrate employing atomic scale molecular dynamics simulations. The simulations are based on the Pt-C interaction potential using parameters derived from density functional theory and are found to yield a Pt cluster morphology similar to that observed in low loaded fuel cell electrodes prepared by plasma sputtering. Moreover, the simulations show amorphous Pt cluster growth in agreement with X-ray diffraction and transmission electron microscopy experiments on high performance low Pt content (10 μgPt cm−2) loaded fuel cell electrodes and provide a fundamental insight in the cluster growth mechanism. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000343686900003 |
Publication Date |
2014-06-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-3373; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 9.446; 2015 IF: 7.435 |
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Call Number |
c:irua:117949 |
Serial |
874 |
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Permanent link to this record |