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Author |
Engelmann, Y.; Mehta, P.; Neyts, E.C.; Schneider, W.F.; Bogaerts, A. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
8 |
Issue |
15 |
Pages |
6043-6054 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
The combination of catalysis and nonthermal plasma holds promise for enabling difficult chemical conversions. The possible synergy between both depends strongly on the nature of the reactive plasma species and the catalyst material. In this paper, we show how vibrationally excited species and plasma-generated radicals interact with transition metal catalysts and how changing the catalyst material can improve the conversion rates and product selectivity. We developed a microkinetic model to investigate the impact of vibrational excitations and plasma-generated radicals on the nonoxidative coupling of methane over transition metal surfaces. We predict a significant increase in ethylene formation for vibrationally excited methane. Plasma-generated radicals have a stronger impact on the turnover frequencies with high selectivity toward ethylene on noble catalysts and mixed selectivity on non-noble catalysts. In general, we show how the optimal catalyst material depends on the desired products as well as the plasma conditions. |
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Wos |
000526884000025 |
Publication Date |
2020-04-20 |
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Edition |
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ISSN |
2168-0485 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
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Open Access |
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Notes |
Herculesstichting; University of Notre Dame; Universiteit Antwerpen; Division of Engineering Education and Centers, EEC-1647722 ; We would like to thank Tom Butterworth for his work on methane vibrational distribution functions (VDF) and for sharing his thoughts and experiences on this matter, specifically regarding the VDF of the degenerate modes of methane. We ACS Sustainable Chemistry & Engineering pubs.acs.org/journal/ascecg Research Article https://dx.doi.org/10.1021/acssuschemeng.0c00906 ACS Sustainable Chem. Eng. 2020, 8, 6043−6054 6052 also acknowledge financial support from the DOC-PRO3 and the TOP-BOF projects of the University of Antwerp. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Support for W.F.S. was provided by the National Science Foundation under cooperative agreement no. EEC-1647722, an Engineering Research Center for the Innovative and Strategic Transformation of Alkane Resources (CISTAR). P.M. acknowledges support through the Eilers Graduate Fellowship of the University of Notre Dame. |
Approved |
Most recent IF: 8.4; 2020 IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:169228 |
Serial |
6366 |
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Permanent link to this record |
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Author |
Cui, Z.; Jafarzadeh, A.; Hao, Y.; Liu, L.; Li, L.; Zheng, Y. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Prediction of the decomposition tendency of C5F10O on discharged metal surfaces |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
IEEE transactions on dielectrics and electrical insulation |
Abbreviated Journal |
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Volume |
30 |
Issue |
3 |
Pages |
1365-1367 |
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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 letter, a dipole sheet method is proposed to theoretically study the adsorption and decomposition of C5F10O over-discharged Cu (111) and Al (111) surfaces. A synergistic effect of external electric fields and surface excess charges shows up for jointly promoting the adsorption of C5F10O, accompanied by the enhancement of C-F bond elongation and charge transfer process. The decomposition of C5F10O is facilitated in the discharged region and the initial decomposition is found most likely to occur via the cleavage of the C-F single bond. The results indicate that the decomposition of C5F10O over the metal electrode surfaces is much accelerated when discharge faults occur and free F atoms could be generated from C5F10O before its carbon chain breakage. These findings help to elucidate the underlying decomposition tendency of C5F10O in discharged systems and provide a practical method for evaluating and designing new insulation gases. |
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001000675800054 |
Publication Date |
2023-03-29 |
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Edition |
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ISSN |
1070-9878 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.1 |
Times cited |
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Open Access |
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Approved |
Most recent IF: 3.1; 2023 IF: 2.115 |
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Call Number |
UA @ admin @ c:irua:197319 |
Serial |
9076 |
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Author |
Belov, I.; Paulussen, S.; Bogaerts, A. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Pressure as an additional control handle for non-thermal atmospheric plasma processes |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
14 |
Issue |
11 |
Pages |
1700046 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
above atmospheric) pressure regimes (1–3.5 bar). It was demonstrated that these operational conditions significantly influence both the discharge dynamics and the process efficiencies of O2 and CO2 discharges. For the case of the O2 DBD, the pressure rise results in the amplification of the discharge current, the appearance of emission lines of the metal electrode material (Fe, Cr, Ni) in the optical emission spectrum and the formation of a granular film of the erosion products (10–300 nm iron oxide nanoparticles) on the reactor walls. Somewhat similar behavior was observed also for the CO2 DBD. The discharge current, the relative intensity of the CO Angstrom band measured by Optical Emission Spectroscopy (OES) and the CO2 conversion rates could be stimulated to some extent by the rise in pressure. The optimal conditions for the O2 DBD (P = 2 bar) and the CO2 DBD (P = 1.5 bar) are demonstrated. It can be argued that the dynamics of the microdischarges (MD) define the underlying process of this behavior. It could be
demonstrated that the pressure increase stimulates the formation of more intensive but fewer MDs. In this way, the operating pressure can represent an additional tool to manipulate the properties of the MDs in a DBD, and as a result also the discharge performance. |
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Wos |
000415339700011 |
Publication Date |
2017-06-07 |
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Edition |
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ISSN |
1612-8850 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.846 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
Seventh Framework Programme, Grant Agreement № 606889 (RAPID – Reactive Atmospheric Plasma processIng – Education Network) ; |
Approved |
Most recent IF: 2.846 |
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Call Number |
PLASMANT @ plasmant @c:irua:147024 |
Serial |
4763 |
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Permanent link to this record |
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Author |
Kaliyappan, P.; Paulus, A.; D’Haen, J.; Samyn, P.; Uytdenhouwen, Y.; Hafezkhiabani, N.; Bogaerts, A.; Meynen, V.; Elen, K.; Hardy, A.; Van Bael, M.K. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Probing the impact of material properties of core-shell SiO₂@TiO₂ spheres on the plasma-catalytic CO₂ dissociation using a packed bed DBD plasma reactor |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
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Volume |
46 |
Issue |
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Pages |
101468 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis, a promising technology for conversion of CO2 into value-added chemicals near room temperature, is gaining increasing interest. A dielectric barrier discharge (DBD) plasma has attracted attention due to its simple design and operation at near ambient conditions, ease to implement catalysts in the plasma zone and upscaling ability to industrial applications. To improve its main drawbacks, being relatively low conversion and energy efficiency, a packing material is used in the plasma discharge zone of the reactor, sometimes decorated by a catalytic material. Nevertheless, the extent to which different properties of the packing material influence plasma performance is still largely unexplored and unknown. In this study, the particular effect of synthesis induced differences in the morphology of a TiO2 shell covering a SiO2 core packing material on the plasma conversion of CO2 is studied. TiO2 has been successfully deposited around 1.6–1.8 mm sized SiO2 spheres by means of spray coating, starting from aqueous citratoperoxotitanate(IV) precursors. Parameters such as concentration of the Ti(IV) precursor solutions and addition of a binder were found to affect the shells’ properties and surface morphology and to have a major impact on the CO2 conversion in a packed bed DBD plasma reactor. Core-shell SiO2@TiO2 obtained from 0.25 M citratoperoxotitante(IV) precursors with the addition of a LUDOX binder showed the highest CO2 conversion 37.7% (at a space time of 70 s corresponding to an energy efficiency of 2%) and the highest energy efficiency of 4.8% (at a space time of 2.5 s corresponding to a conversion of 3%). |
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Wos |
000634280300004 |
Publication Date |
2021-02-15 |
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Edition |
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ISSN |
2212-9820 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.292 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.292 |
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Call Number |
UA @ admin @ c:irua:175958 |
Serial |
6773 |
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Permanent link to this record |
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Author |
Pourtois, G.; Dabral, A.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Houssa, M.; Collaert, N.; Horiguchi, N. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Probing the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations |
Type |
P1 Proceeding |
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Year |
2017 |
Publication |
Semiconductors, Dielectrics, And Metals For Nanoelectronics 15: In Memory Of Samares Kar |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
303-311 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-principles calculations with Non-Equilibrium Green functions transport simulations. The intrinsic contact resistivity is found to saturate at similar to 2x10(-10) Omega.cm(2) with the doping concentration and sets an intrinsic limit to the ultimate contact resistance achievable for n-doped Si vertical bar amorphous-TiSi. This limit arises from the intrinsic properties of the semiconductor and of the metal such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting metals with a heavy electron effective mass helps reducing the interface intrinsic contact resistivity. |
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Electrochemical soc inc |
Place of Publication |
Pennington |
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Wos |
000426271800028 |
Publication Date |
2017-10-17 |
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Series Volume |
80 |
Series Issue |
1 |
Edition |
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ISSN |
978-1-62332-470-4; 978-1-60768-818-1 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:149966 |
Serial |
4976 |
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Permanent link to this record |
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Author |
Kelly, S.; Verheyen, C.; Cowley, A.; Bogaerts, A. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Producing oxygen and fertilizer with the Martian atmosphere by using microwave plasma |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Chem |
Abbreviated Journal |
Chem |
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Volume |
8 |
Issue |
10 |
Pages |
2797-2816 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We explorethepotentialofmicrowave(MW)-plasma-based in situ
utilizationoftheMartianatmospherewithafocusonthenovelpos-
sibilityoffixingN2 forfertilizerproduction. Conversioninasimulant
plasma (i.e., 96% CO2, 2% N2, and 2% Ar),performedunderen-
ergyconditionssimilartothoseoftheMarsOxygen In Situ Resource
UtilizationExperiment(MOXIE),currentlyonboardNASA’sPerse-
verancerover,demonstratesthatO/O2 formedthroughCO2 dissociation
facilitatesthefixationoftheN2 fractionviaoxidationtoNOx.
PromisingproductionratesforO2, CO,andNOx of 47.0,76.1,and
1.25g/h,respectively,arerecordedwithcorrespondingenergy
costs of0.021,0.013,and0.79kWh/g,respectively.Notably,O2
productionratesare 30 timeshigherthanthosedemonstrated
by MOXIE,whiletheNOx production raterepresentsan 7% fixa-
tionoftheN2 fraction presentintheMartian atmosphere.MW-
plasma-basedconversionthereforeshowsgreatpotentialasan in
situ resourceutilization(ISRU)technologyonMarsinthatitsimulta-
neouslyfixesN2 and producesO2. |
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Wos |
000875346600005 |
Publication Date |
2022-08-22 |
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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 |
2451-9294 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
23.5 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
the Euro- pean Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant no. 810182; SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant no. GoF9618n and EOS no. 30505023). C.V. was supported by a FWO aspirant PhD fellowship (grant no. 1184820N). The calculations were per- formed with the Turing HPC infrastructure at the CalcUA core facility of the Univer- siteit Antwerpen (Uantwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish government (department EWI), and Uantwerpen. |
Approved |
Most recent IF: 23.5 |
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Call Number |
PLASMANT @ plasmant @c:irua:192174 |
Serial |
7243 |
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Permanent link to this record |
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Author |
Ishikawa, K.; Karahashi, K.; Ichiki, T.; Chang, J.P.; George, S.M.; Kessels, W.M.M.; Lee, H.J.; Tinck, S.; Um, J.H.; Kinoshita, K. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Progress and prospects in nanoscale dry processes: How can we control atomic layer reactions? |
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A1 Journal article |
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Year |
2017 |
Publication |
Japanese journal of applied physics |
Abbreviated Journal |
Jpn J Appl Phys |
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Volume |
56 |
Issue |
56 |
Pages |
06HA02 |
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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 review, we discuss the progress of emerging dry processes for nanoscale fabrication. Experts in the fields of plasma processing have contributed to addressing the increasingly challenging demands in achieving atomic-level control of material selectivity and physicochemical reactions involving ion bombardment. The discussion encompasses major challenges shared across the plasma science and technology community. Focus is placed on advances in the development of fabrication technologies for emerging materials, especially metallic and intermetallic compounds and multiferroic, and two-dimensional (2D) materials, as well as state-of-the-art techniques used in nanoscale semiconductor manufacturing with a brief summary of future challenges. |
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Wos |
000425887900001 |
Publication Date |
2017-06-01 |
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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 |
0021-4922 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.384 |
Times cited |
18 |
Open Access |
OpenAccess |
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Notes |
The authors would like to thank Drs. Masanobu Honda, Miyako Matsui, Tomohiro Okumura, Tetsuya Tatsumi, Satoshi Hamaguchi, Hiroto Ohtake, Yoshinobu Ohya, Kazunori Shinoda, Masaru Izawa, Hisataka Hayashi, Toshio Hayashi, Makoto Sekine, and Masaru Hori, and all members of the Program and Publication Committee of the 38th International Symposium on Dry Process 2016 held in Sapporo, Japan, as well as Nicholas Altieri and Jeffrey Chang at UCLA for proofreading and providing feedback on the manuscript. |
Approved |
Most recent IF: 1.384 |
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Call Number |
PLASMANT @ plasmant @ c:irua:143872 |
Serial |
4576 |
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Permanent link to this record |
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Author |
Zhang, Q.-Z.; Bogaerts, A. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Propagation of a plasma streamer in catalyst pores |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Volume |
27 |
Issue |
3 |
Pages |
035009 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Although plasma catalysis is gaining increasing interest for various environmental applications, the underlying mechanisms are still far from understood. For instance, it is not yet clear whether and how plasma streamers can propagate in catalyst pores, and what is the minimum pore size to make this happen. As this is crucial information to ensure good plasma-catalyst interaction, we study here the mechanism of plasma streamer propagation in a catalyst pore, by means of a twodimensional particle-in-cell/Monte Carlo collision model, for various pore diameters in the nm range to μm-range. The so-called Debye length is an important criterion for plasma penetration into catalyst pores, i.e. a plasma streamer can penetrate into pores when their diameter is larger than the Debye length. The Debye length is typically in the order of a few 100 nm up to 1 μm at the conditions under study, depending on electron density and temperature in the plasma streamer. For pores in the range of ∼50 nm, plasma can thus only penetrate to some extent and at
very short times, i.e. at the beginning of a micro-discharge, before the actual plasma streamer reaches the catalyst surface and a sheath is formed in front of the surface. We can make plasma streamers penetrate into smaller pores (down to ca. 500 nm at the conditions under study) by increasing the applied voltage, which yields a higher plasma density, and thus reduces the Debye length. Our simulations also reveal that the plasma streamers induce surface charging of the catalyst pore sidewalls, causing discharge enhancement inside the pore, depending on pore diameter and depth. |
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Wos |
000427976800001 |
Publication Date |
2018-03-20 |
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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 |
1361-6595 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.302 |
Times cited |
16 |
Open Access |
OpenAccess |
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Notes |
We acknowledge financial support from the European Marie Skłodowska-Curie Individual Fellowship within H2020 (Grant Agreement 702604) and from the Fund for Scientific Research Flanders (FWO) (Excellence of Science Program; EOS ID 30505023). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:150877 |
Serial |
4954 |
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Permanent link to this record |
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Author |
Hardy, A.; Van Elshocht, S.; De Dobbelaere, C.; Hadermann, J.; Pourtois, G.; De Gendt, S.; Afanas'ev, V.V.; Van Bael, M.K. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Properties and thermal stability of solution processed ultrathin, high-k bismuth titanate (Bi2Ti2O7) films |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Materials research bulletin |
Abbreviated Journal |
Mater Res Bull |
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Volume |
47 |
Issue |
3 |
Pages |
511-517 |
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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 |
Ultrathin bismuth titanate films (Bi2Ti2O7, 5-25 nm) are deposited onto SiO2/Si substrates by aqueous chemical solution deposition and their evolution during annealing is studied. The films crystallize into a preferentially oriented, pure pyrochlore phase between 500 and 700 degrees C, depending on the film thickness and the total thermal budget. Crystallization causes a strong increase of surface roughness compared to amorphous films. An increase of the interfacial layer thickness is observed after anneal at 600 degrees C, together with intermixing of bismuth with the substrate as shown by TEM-EDX. The band gap was determined to be similar to 3 eV from photoconductivity measurements and high dielectric constants between 30 and 130 were determined from capacitance voltage measurements, depending on the processing conditions. (C) 2012 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000301994100001 |
Publication Date |
2012-01-10 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0025-5408; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.446 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.446; 2012 IF: 1.913 |
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|
Call Number |
UA @ lucian @ c:irua:97797 |
Serial |
2727 |
|
Permanent link to this record |
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|
|
Author |
Martens, T.; Bogaerts, A.; van Dijk, J. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Pulse shape influence on the atmospheric barrier discharge |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
96 |
Issue |
13 |
Pages |
131503,1-131503,3 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
In this letter we compare the effect of a radio-frequency sine, a low frequency sine, a rectangular and a pulsed dc voltage profile on the calculated electron production and power consumption in the dielectric barrier discharge. We also demonstrate using calculated potential distribution profiles of high time and space resolution how the pulsed dc discharge generates a secondary discharge pulse by deactivating the power supply. |
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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 |
|
Wos |
000276275300019 |
Publication Date |
2010-03-31 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
35 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
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Call Number |
UA @ lucian @ c:irua:81538 |
Serial |
2738 |
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Permanent link to this record |
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Author |
Tennyson, J.; Rahimi, S.; Hill, C.; Tse, L.; Vibhakar, A.; Akello-Egwel, D.; Brown, D.B.; Dzarasova, A.; Hamilton, J.R.; Jaksch, D.; Mohr, S.; Wren-Little, K.; Bruckmeier, J.; Agarwal, A.; Bartschat, K.; Bogaerts, A.; Booth, J.-P.; Goeckner, M.J.; Hassouni, K.; Itikawa, Y.; Braams, B.J.; Krishnakumar, E.; Laricchiuta, A.; Mason, N.J.; Pandey, S.; Petrovic, Z.L.; Pu, Y.-K.; Ranjan, A.; Rauf, S.; Schulze, J.; Turner, M.M.; Ventzek, P.; Whitehead, J.C.; Yoon, J.-S. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
QDB: a new database of plasma chemistries and reactions |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
|
|
Volume |
26 |
Issue |
26 |
Pages |
055014 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
One of the most challenging and recurring problems when modeling plasmas is the lack of data on the key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of chemistries are rarely available. This hinders research on plasma processes and curbs development of industrial applications. The QDB project aims to address this problem by providing a platform for provision, exchange, and validation of chemistry datasets. A new data model developed for QDB is presented. QDB collates published data on both electron scattering and heavy-particle reactions. These data are formed into reaction sets, which are then validated against experimental data where possible. This process produces both complete chemistry sets and identifies key reactions that are currently unreported in the literature. Gaps in the datasets can be filled using established theoretical methods. Initial validated chemistry sets for SF6/CF4/O2 and SF6/CF4/N2/H2 are presented as examples. |
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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 |
000398394500001 |
Publication Date |
2017-04-04 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1361-6595 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
18 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.302 |
|
|
Call Number |
PLASMANT @ plasmant @ c:irua:142206 |
Serial |
4549 |
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Permanent link to this record |
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Author |
Bal, K.M.; Neyts, E.C. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: insights from a molecular dynamics model of dissociative chemisorption |
Type |
A1 Journal Article;plasma catalysis |
|
Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
|
Volume |
54 |
Issue |
39 |
Pages |
394004 |
|
|
Keywords |
A1 Journal Article;plasma catalysis; vibrational nonequilibrium; dissociative chemisorption; free energy barriers; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
|
Abstract |
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrationally excited molecules are important in plasma catalysis because their presence lowers the apparent activation energy of dissociative chemisorption reactions and thus increases the conversion rate. A detailed atomic-level understanding of vibrationally stimulated catalytic reactions in the context of plasma catalysis is however lacking. Here, we couple a recently developed statistical model of a plasma-induced vibrational nonequilibrium to molecular dynamics simulations, enhanced sampling methods, and machine learning techniques. We quantify the impact of a vibrational nonequilibrium on the dissociative chemisorption barrier of H2 and CH4 on nickel catalysts over a wide range of vibrational temperatures. We investigate the effect of surface structure and compare the role of different vibrational modes of methane in the dissociation process. For low vibrational temperatures, very high vibrational efficacies are found, and energy in bend vibrations appears to dominate the dissociation of methane. The relative impact of vibrational nonequilibrium is much higher on terrace sites than on surface steps. We then show how our simulations can help to interpret recent experimental results, and suggest new paths to a better understanding of plasma catalysis. |
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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 |
000674464100001 |
Publication Date |
2021-09-30 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; K M B was funded as a junior postdoctoral fellow of the FWO (Research Foundation—Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. HLDA calculations were performed with a script provided by G Piccini. |
Approved |
Most recent IF: 2.588 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:179830 |
Serial |
6808 |
|
Permanent link to this record |
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Author |
de Vyt, A.; Gijbels, R.; van Roost, C.; Geuens, I. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantitative analysis of individual AgxAuy nanoparticles by TEM-EDX: track 1 |
Type |
P3 Proceeding |
|
Year |
1998 |
Publication |
|
Abbreviated Journal |
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|
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Volume |
|
Issue |
|
Pages |
524-527 |
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|
Keywords |
P3 Proceeding; 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 |
Antwerp |
Editor |
|
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:24919 |
Serial |
2746 |
|
Permanent link to this record |
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|
|
Author |
van Cleempoel, A.; Gijbels, R.; Zhu, D.; Claeys, M.; Richter, H.; Fonseca, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
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|
Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantitative determination of C60 and C70 in soot extracts by high performance liquid chromatography and mass spectrometric characterization |
Type |
A1 Journal article |
|
Year |
1996 |
Publication |
Fullerene science and technology |
Abbreviated Journal |
Fuller Nanotub Car N |
|
|
Volume |
4 |
Issue |
|
Pages |
1001-1017 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
A quantitative HPLC method was applied to determine the amounts of C-60 and C-70 present in extracts of soot produced in the electric arc reactor and in flames. The combustion method was found to yield a higher C-70/C-60 ratio (0.67) compared with the evaporation experiment where the C-70/C-60 ratio amounts to 0.27. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York |
Editor |
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|
|
Language |
|
Wos |
A1996VK45000015 |
Publication Date |
2007-06-25 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1536-383X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
0.836 |
Times cited |
6 |
Open Access |
|
|
|
Notes |
|
Approved |
COMPUTER SCIENCE, INTERDISCIPLINARY 11/104 Q1 # PHYSICS, MATHEMATICAL 1/53 Q1 # |
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|
Call Number |
UA @ lucian @ c:irua:15612 |
Serial |
2751 |
|
Permanent link to this record |
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|
|
|
Author |
Verlinden, G.; Gijbels, R.; Geuens, I. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantitative secondary ion mass spectrometry depth profiling of surface layers of cubic silver halide microcrystals |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Journal of the American Society for Mass Spectrometry |
Abbreviated Journal |
J Am Soc Mass Spectr |
|
|
Volume |
10 |
Issue |
|
Pages |
1016-1027 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000082614500013 |
Publication Date |
2002-07-25 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1044-0305;1879-1123; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.786 |
Times cited |
4 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.786; 1999 IF: 3.460 |
|
|
Call Number |
UA @ lucian @ c:irua:24930 |
Serial |
2760 |
|
Permanent link to this record |
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|
Author |
Verlinden, G.; Gijbels, R.; Geuens, I. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantitative SIMS analysis of surface layers of cubic silver halide microcrystals: comparison of different quantification methods |
Type |
P3 Proceeding |
|
Year |
1998 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
995-998 |
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|
Keywords |
P3 Proceeding; 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 |
Wiley |
Place of Publication |
Chichester |
Editor |
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Language |
|
Wos |
|
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ lucian @ c:irua:20472 |
Serial |
2761 |
|
Permanent link to this record |
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|
|
|
Author |
Janssens, G.; Geuens, I.; de Keyzer, R.; van Espen, P.; Gijbels, R.; Hubin, A.; Terryn, H.; Vereecken, J. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantitative surface analysis of silver halide microcrystals using scanning ion microprobe and scanning Auger microprobe |
Type |
H3 Book chapter |
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Year |
1996 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
161-164 |
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|
Keywords |
H3 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Chemometrics (Mitac 3) |
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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 |
Wiley |
Place of Publication |
Chichester |
Editor |
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|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
no |
|
|
Call Number |
UA @ lucian @ c:irua:27361 |
Serial |
2765 |
|
Permanent link to this record |
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|
|
|
Author |
Pham, A.-T.; Sorée, B.; Magnus, W.; Jungemann, C.; Meinerzhagen, B.; Pourtois, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Solid state electronics |
Abbreviated Journal |
Solid State Electron |
|
|
Volume |
71 |
Issue |
|
Pages |
30-36 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
|
Language |
|
Wos |
000303033800007 |
Publication Date |
2011-12-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0038-1101; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.58 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
; ; |
Approved |
Most recent IF: 1.58; 2012 IF: 1.482 |
|
|
Call Number |
UA @ lucian @ c:irua:98245 |
Serial |
2786 |
|
Permanent link to this record |
|
|
|
|
Author |
Kolev, S.; Sun, S.; Trenchev, G.; Wang, W.; Wang, H.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Quasi-Neutral Modeling of Gliding Arc Plasmas: Quasi-Neutral Modeling of Gliding Arc Plasmas |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
|
|
Volume |
14 |
Issue |
14 |
Pages |
1600110 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The modelling of a gliding arc discharge (GAD) is studied by means of the quasineutral (QN) plasma modelling approach. The model is first evaluated for reliability and proper description of a gliding arc discharge at atmospheric pressure, by comparing with a more elaborate non-quasineutral (NQN) plasma model in two different geometries – a 2D axisymmetric and a Cartesian geometry. The NQN model is considered as a reference, since it provides a continuous self-consistent plasma description, including the near electrode regions. In general, the results of the QN model agree very well with those obtained from the NQN model. The small differences between both models are attributed to the approximations in the derivation of the QN model. The use of the QN model provides a substantial reduction of the computation time compared to the NQN model, which is crucial for the development of more complex models in three dimensions or with complicated chemistries. The latter is illustrated for (i) a reverse vortex flow(RVF) GAD in argon, and (ii) a GAD in CO2. The RVF discharge is modelled in three dimensions and the effect of the turbulent heat transport on the plasma and gas characteristics is
discussed. The GAD model in CO2 is in a 1D geometry with axial symmetry and provides results for the time evolution of the electron, gas and vibrational temperature of CO2, as well as for the molar fractions of the different species. |
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Address |
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|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000403074000011 |
Publication Date |
2016-10-04 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
9 |
Open Access |
Not_Open_Access |
|
|
Notes |
Methusalem financing of the University of Antwerp; |
Approved |
Most recent IF: 2.846 |
|
|
Call Number |
PLASMANT @ plasmant @ c:irua:142982 |
Serial |
4570 |
|
Permanent link to this record |
|
|
|
|
Author |
Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Nucleic acids research |
Abbreviated Journal |
Nucleic Acids Res |
|
|
Volume |
47 |
Issue |
13 |
Pages |
7130-7142 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. |
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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 |
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Wos |
000490556600047 |
Publication Date |
2019-07-26 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0305-1048 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
10.162 |
Times cited |
1 |
Open Access |
|
|
|
Notes |
European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. |
Approved |
Most recent IF: 10.162 |
|
|
Call Number |
PLASMANT @ plasmant @c:irua:162105 |
Serial |
5359 |
|
Permanent link to this record |
|
|
|
|
Author |
Neyts, E.; Bogaerts, A.; van de Sanden, M.C.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
|
Volume |
86 |
Issue |
|
Pages |
12020-12020,15 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
Molecular dynamics simulations using the Brenner potential have been performed to investigate reaction mechanisms of various hydrocarbon radicals with low kinetic energies on amorphous hydrogenated carbon (a-C:H) surfaces and to simulate thin a-C:H film growth. Experimental data from an expanding thermal plasma setup were used as input for the simulations. The hydrocarbon reaction mechanisms were studied both during growth of the films and on a set of surface sites specific for a-C:H surfaces. Thin film growth was studied using experimentally detected growth species. It is found that the reaction mechanisms and sticking coefficients are dependent on the specific surface sites, and the structural properties of the growth radicals. Furthermore, it is found that thin a-C:H films can be densified using an additional H-flux towards the substrate. |
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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 |
Bristol |
Editor |
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Language |
|
Wos |
000256282900020 |
Publication Date |
2007-11-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
|
Times cited |
22 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:65692 |
Serial |
2817 |
|
Permanent link to this record |
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Author |
Delabie, A.; Sioncke, S.; Rip, J.; Van Elshocht, S.; Pourtois, G.; Mueller, M.; Beckhoff, B.; Pierloot, K. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Vac Sci Technol A |
|
|
Volume |
30 |
Issue |
1 |
Pages |
01a127-01a127,10 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
In this work, we have studied the TMA/H(2)O (TMA Al(CH(3))(3)) atomic layer deposition (ALD) of Al(2)O(3) on hydroxyl (OH) and thiol (SH) terminated semiconductor substrates. Total reflection x-ray fluorescence reveals a complex growth-per-cycle evolution during the early ALD reaction cycles. OH and SH terminated surfaces demonstrate growth inhibition from the second reaction cycle on. Theoretical calculations, based on density functional theory, are performed on cluster models to investigate the first TMA/H(2)O reaction cycle. Based on the theoretical results, we discuss possible mechanisms for the growth inhibition from the second reaction cycle on. In addition, our calculations show that AlCH(3) groups are hydrolyzed by a H(2)O molecule adsorbed on a neighboring Al atom, independent of the type of backbonds (Si-O, Ge-O, or Ge-S) of AlCH(3). The coordination of Al remains four-fold after the first TMA/H(2)O reaction cycle. (C) 2012 American Vacuum Society. [DOI: 10.1116/1.3664090] |
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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 |
New York, N.Y. |
Editor |
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Language |
|
Wos |
000298992800027 |
Publication Date |
2011-12-02 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0734-2101; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.374 |
Times cited |
41 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 1.374; 2012 IF: 1.432 |
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Call Number |
UA @ lucian @ c:irua:96253 |
Serial |
2818 |
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Permanent link to this record |
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|
Author |
Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
23 |
Issue |
7 |
Pages |
4205-4216 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000621595300016 |
Publication Date |
2021-01-18 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
|
Open Access |
OpenAccess |
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|
Notes |
Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
PLASMANT @ plasmant @c:irua:176672 |
Serial |
6742 |
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Permanent link to this record |
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|
|
Author |
Neyts, E.; Tacq, M.; Bogaerts, A. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
|
Volume |
15 |
Issue |
10 |
Pages |
1663-1676 |
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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 |
Amsterdam |
Editor |
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Language |
|
Wos |
000241224000026 |
Publication Date |
2006-03-08 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.561 |
Times cited |
18 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
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Call Number |
UA @ lucian @ c:irua:59634 |
Serial |
2819 |
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Permanent link to this record |
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Author |
Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research? |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
|
Volume |
21 |
Issue |
8 |
Pages |
4117-4121 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma. |
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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 |
000461722500001 |
Publication Date |
2019-01-30 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 31.01.2020
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|
Notes |
H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ; |
Approved |
Most recent IF: 4.123 |
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|
Call Number |
PLASMANT @ plasmant @UA @ admin @ c:irua:157688 |
Serial |
5167 |
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Permanent link to this record |
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Author |
Van Gaens, W.; Bogaerts, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reaction pathways of biomedically active species in an Ar plasma jet |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
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|
Volume |
23 |
Issue |
3 |
Pages |
035015-35027 |
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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 we analyse the gas phase production and loss pathways for several biomedically active species, i.e. N2(A), O, O3, O2(a), N, H, HO2, OH, NO, NO2, N2O5, H2O2, HNO2 and HNO3, in an argon plasma jet flowing into an open humid air atmosphere. For this purpose, we employ a zero-dimensional reaction kinetics model to mimic the typical experimental conditions by fitting several parameters to experimentally measured values. These include ambient air diffusion, the gas temperature profile and power deposition along the jet effluent. We focus in detail on how the pathways of the biomedically active species change as a function of the position in the effluent, i.e. inside the discharge device, active plasma jet effluent and afterglow region far from the nozzle. Moreover, we demonstrate how the reaction kinetics and species production are affected by different ambient air humidities, total deposited power into the plasma and gas temperature along the jet. It is shown that the dominant pathways can drastically change as a function of the distance from the nozzle exit or experimental conditions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
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Language |
|
Wos |
000337891900017 |
Publication Date |
2014-05-22 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.302 |
Times cited |
34 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 3.302; 2014 IF: 3.591 |
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Call Number |
UA @ lucian @ c:irua:117075 |
Serial |
2820 |
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Permanent link to this record |
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Author |
Hellmuth, K.H.; Siitari-Kaupi, M.; Rauhala, E.; Johansson, B.; Zilliacus, R.; Gijbels, R.; Adriaens, A. |
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reactions of high FeO-olivine rock with groundwater and redox-sensitive elements studied by surface-analytical methods and autoradiography |
Type |
P1 Proceeding |
|
Year |
1994 |
Publication |
Materials Research Society symposium proceedings |
Abbreviated Journal |
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Volume |
333 |
Issue |
|
Pages |
947-953 |
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Keywords |
P1 Proceeding; 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 |
Wuhan |
Editor |
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Language |
|
Wos |
A1994BA13E00112 |
Publication Date |
0000-00-00 |
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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 |
|
Series Issue |
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Edition |
|
|
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ISSN |
0272-9172 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
|
Times cited |
6 |
Open Access |
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Notes |
|
Approved |
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Call Number |
UA @ lucian @ c:irua:8939 |
Serial |
2821 |
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Permanent link to this record |
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Author |
Bogaerts, A.; Yusupov, M.; Van der Paal, J.; Verlackt, C.C.W.; Neyts, E.C. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reactive molecular dynamics simulations for a better insight in plasma medicine |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
11 |
Issue |
12 |
Pages |
1156-1168 |
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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 review paper, we present several examples of reactive molecular dynamics simulations, which contribute to a better understanding of the underlying mechanisms in plasma medicine on the atomic scale. This includes the interaction of important reactive oxygen plasma species with the outer cell wall of both gram-positive and gram-negative bacteria, and with lipids present in human skin. Moreover, as most biomolecules are surrounded by a liquid biofilm, the behavior of these plasma species in a liquid (water) layer is presented as well. Finally, a perspective for future atomic scale modeling studies is given, in the field of plasma medicine in general, and for cancer treatment in particular. |
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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 |
Weinheim |
Editor |
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Language |
|
Wos |
000346034700007 |
Publication Date |
2014-09-29 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1612-8850; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.846 |
Times cited |
22 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 2.846; 2014 IF: 2.453 |
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|
Call Number |
UA @ lucian @ c:irua:121269 |
Serial |
2822 |
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Permanent link to this record |
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Author |
Yusupov, M.; Neyts, E.C.; Simon, P.; Berdiyorov, G.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
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Volume |
47 |
Issue |
2 |
Pages |
025205-25209 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
The application of atmospheric pressure plasmas in medicine is increasingly gaining attention in recent years, although very little is currently known about the plasma-induced processes occurring on the surface of living organisms. It is known that most bio-organisms, including bacteria, are coated by a liquid film surrounding them, and there might be many interactions between plasma species and the liquid layer before the plasma species reach the surface of the bio-organisms. Therefore, it is essential to study the behaviour of the reactive species in a liquid film, in order to determine whether these species can travel through this layer and reach the biomolecules, or whether new species are formed along the way. In this work, we investigate the interaction of reactive oxygen species (i.e. O, OH, HO2 and H2O2) with water, which is assumed as a simple model system for the liquid layer surrounding biomolecules. Our computational investigations show that OH, HO2 and H2O2 can travel deep into the liquid layer and are hence in principle able to reach the bio-organism. Furthermore, O, OH and HO2 radicals react with water molecules through hydrogen-abstraction reactions, whereas no H-abstraction reaction takes place in the case of H2O2. This study is important to gain insight into the fundamental operating mechanisms in plasma medicine, in general, and the interaction mechanisms of plasma species with a liquid film, in particular. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
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|
|
Language |
|
Wos |
000329108000013 |
Publication Date |
2013-12-13 |
|
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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 |
51 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 2.588; 2014 IF: 2.721 |
|
|
Call Number |
UA @ lucian @ c:irua:112286 |
Serial |
2823 |
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Permanent link to this record |
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|
|
|
Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title ![sorted by Title field, ascending order (up)](img/sort_asc.gif) |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
5 |
Issue |
2 |
Pages |
719-725 |
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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 application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics. |
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Place of Publication |
Cambridge |
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Wos |
000313426200036 |
Publication Date |
2012-11-16 |
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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 |
17 |
Open Access |
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Notes |
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Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
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Call Number |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
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Permanent link to this record |