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Author Van Eyndhoven, G.; Kurttepeli, M.; van Oers, C.J.; Cool, P.; Bals, S.; Batenburg, K.J.; Sijbers, J.
Title Pore REconstruction and Segmentation (PORES) method for improved porosity quantification of nanoporous materials Type A1 Journal article
Year 2015 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 148 Issue 148 Pages 10-19
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab; Laboratory of adsorption and catalysis (LADCA)
Abstract Electron tomography is currently a versatile tool to investigate the connection between the structure and properties of nanomaterials. However, a quantitative interpretation of electron tomography results is still far from straightforward. Especially accurate quantification of pore-space is hampered by artifacts introduced in all steps of the processing chain, i.e., acquisition, reconstruction, segmentation and quantification. Furthermore, most common approaches require subjective manual user input. In this paper, the PORES algorithm POre REconstruction and Segmentation is introduced; it is a tailor-made, integral approach, for the reconstruction, segmentation, and quantification of porous nanomaterials. The PORES processing chain starts by calculating a reconstruction with a nanoporous-specific reconstruction algorithm: the Simultaneous Update of Pore Pixels by iterative REconstruction and Simple Segmentation algorithm (SUPPRESS). It classifies the interior region to the pores during reconstruction, while reconstructing the remaining region by reducing the error with respect to the acquired electron microscopy data. The SUPPRESS reconstruction can be directly plugged into the remaining processing chain of the PORES algorithm, resulting in accurate individual pore quantification and full sample pore statistics. The proposed approach was extensively validated on both simulated and experimental data, indicating its ability to generate accurate statistics of nanoporous materials.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000345973000002 Publication Date 2014-08-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 7 Open Access OpenAccess
Notes Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 2.843; 2015 IF: 2.436
Call Number c:irua:119083 Serial 2672
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Author Adam, N.; Leroux, F.; Knapen, D.; Bals, S.; Blust, R.
Title The uptake and elimination of ZnO and CuO nanoparticles in Daphnia magna under chronic exposure scenarios Type A1 Journal article
Year 2015 Publication Water research Abbreviated Journal Water Res
Volume 68 Issue 68 Pages 249-261
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Veterinary physiology and biochemistry
Abstract In this study, the uptake and elimination of ZnO and CuO nanoparticles in Daphnia magna was tested. Daphnids were exposed during 10 days to sublethal concentrations of ZnO and CuO nanoparticles and corresponding metal salts (ZnCl2 and CuCl2.2H2O), after which they were transferred to unexposed medium for another 10 days. At different times during the exposure and none-exposure, the total and internal zinc or copper concentration of the daphnids was determined and the nanoparticles were localized in the organism using electron microscopy. The exposure concentrations were characterized by measuring the dissolved, nanoparticle and aggregated fraction in the medium. The results showed that the ZnO nanoparticles quickly dissolved after addition to the medium. Contrarily, only a small fraction (corresponding to the dissolved metal salt) of the CuO nanoparticles dissolved, while most of these nanoparticles formed large aggregates. Despite an initial increase in zinc and copper concentration during the first 48 hour to 5 day exposure, the body concentration reached a plateau level that was comparable for the ZnO nanoparticles and ZnCl2, but much higher for the CuO nanoparticles (with visible aggregates accumulating in the gut) than CuCl2.2H2O. During the remaining exposure and subsequent none-exposure phase, the zinc and copper concentration decreased fast to concentrations comparable with the unexposed daphnids. The results indicate that D. magna can regulate its internal zinc and copper concentration after exposure to ZnO and CuO nanoparticles, similar as after exposure to metal salts. The combined dissolution, accumulation and toxicity results confirm that the toxicity of ZnO and CuO nanoparticles is caused by the dissolved fraction. Keywords nano; zinc; copper; dissolution; aggregation; electron microscopy
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000347756900022 Publication Date 2014-10-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0043-1354; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 6.942 Times cited 51 Open Access OpenAccess
Notes ; The authors would like to thank Valentine Mubiana and Steven Joosen (Sphere, UA) for performing the ICP-MS and ICP-OES measurements and Prof. Dr. Gustaaf Van Tendeloo for making the collaboration between the EMAT and Sphere group possible. This study is part of the ENNSATOX-project, which was funded by the EU (NMP4-SL-2009-229244). The authors report no conflicts of interest. ; Approved Most recent IF: 6.942; 2015 IF: 5.528
Call Number c:irua:119366 c:irua:119366 Serial 3822
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Author Trashin, S.; De Jong, M.; Breugelmans, T.; Pilehvar, S.; De Wael, K.
Title Label-free impedance aptasensor for major peanut allergen Ara h 1 Type A1 Journal article
Year 2015 Publication Electroanalysis Abbreviated Journal
Volume 27 Issue 1 Pages 32-37
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT)
Abstract The peanut allergen Ara h 1 belonging to the vicilin family of seed storage proteins is known to be a suitable marker for peanut detection in foods. In the present work, we suggest an electrochemical detection of Ara h 1 using a recently selected 80-base DNA aptamer. The detection strategy relies on insulation effect of a bulky protein captured by an immobilized aptamer. The electrodes were modified by the aptamer and characterized using electrochemical impedance spectroscopy (EIS). The aptamer surface density and analytical parameters of the calibration curves for Ara h 1 were compared with the system prepared with thrombin binding aptamer (TBA) and operated in the same conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000347838300004 Publication Date 2014-10-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 10 Open Access
Notes ; ST greatly appreciates the Research Council University of Antwerp (IWS BOF UA) for funding the post-doctoral fellowship. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:119442 Serial 5686
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Author Rather, J.A.; Pilehvar, S.; De Wael, K.
Title Polycyclodextrin and carbon nanotubes as composite for tyrosinase immobilization and its superior electrocatalytic activity towards butylparaben an endocrine disruptor Type A1 Journal article
Year 2015 Publication Journal of nanoscience and nanotechnology Abbreviated Journal
Volume 15 Issue 5 Pages 3365-3372
Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract We developed a protocol for the immobilization of tyrosinase (Tyr) on the composite of polycyclodextrin polymer (CDP) and carbon nanotubes for the detection of an endocrine disruptor, i.e., butylparaben (BP). The formation of the CDP polymer was characterized by UV-Vis spectrophotometry. The conducting film of cross-linked CDP and carbon nanotubes, displays excellent matrix capabilities for Tyr immobilization. The host-guest chemical reaction ability of CD and the ππ stacking interaction assure the bioactivity of Tyr towards butylparaben. The developed biosensor was characterized electrochemically by electrochemical impedance spectroscopy. The enzyme-substrate kinetic parameters such as the apparent Michaelis-Menten constant (K M app) was measured under saturated substrate concentration. The determination of butylparaben was carried out by using square wave voltammetry over the concentration range of 2.1 to 35.4 μM with a detection limit of 0.1 μM. The fabricated biosensor was successfully applied in real-life cosmetic samples with good recovery ranging from 98.5 to 102.8%.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000347435200007 Publication Date 2014-10-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1533-4899 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 3 Open Access
Notes ; The authors are highly thankful for the mobility grant (Non-Europe Postdoc Fellowship) for one of the author (Jahangir Ahmad Rather) supported by the Belgian Federal Science Policy (Belspo) co-funded by the Marie Curie Actions from the European Commission. Sanaz Pilehvar is funded by BOF-DOCPRO UA. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:119550 Serial 5776
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Author Verbruggen, S.W.; Lenaerts, S.; Denys, S.
Title Analytic versus CFD approach for kinetic modeling of gas phase photocatalysis Type A1 Journal article
Year 2015 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 262 Issue Pages 1-8
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract In this work two methods for determining the LangmuirHinshelwood kinetic parameters for a slit-shaped flat bed photocatalytic reactor are compared: an analytic mass transfer based model adapted from literature and a computational fluid dynamics (CFD) approach that was used in conjunction with a simplex optimization routine. Despite the differences between both approaches, similar values for the kinetic parameters and similar trends in terms of their UV intensity dependence were found. Using an effectiveness-NTU (number of transfer units) approach, the analytic mass transfer based method could quantify the relative contributions of the rate limiting steps through a reaction effectiveness parameter. The numeric CFD approach on the other hand could yield the two kinetic parameters that determine the photocatalytic reaction rate simultaneously. Furthermore, it proved to be more accurate as it accounts for the spatial variation of flow rate, reaction rate and concentrations at the surface of the photocatalyst. We elaborate this dual kinetic analysis with regard to the photocatalytic degradation of acetaldehyde in air over a silicon wafer coated with a layer of TiO2 P25 (Evonik) and study the usefulness and limitations of both strategies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000347577700001 Publication Date 2014-09-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 30 Open Access
Notes ; S.W.V. acknowledges the Research Foundation of Flanders (FWO) for financial support. ; Approved Most recent IF: 6.216; 2015 IF: 4.321
Call Number UA @ admin @ c:irua:119724 Serial 5927
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Author Ayalew, E.; Gebre, Y.; De Wael, K.
Title A survey of occupational exposure to inhalable wood dust among workers in small- and medium-scale wood-processing enterprises in Ethiopia Type A1 Journal article
Year 2015 Publication The annals of occupational hygiene Abbreviated Journal Ann Occup Hyg
Volume 59 Issue 2 Pages 253-257
Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract A study of wood dust exposure in 20 small- and medium-scale wood-processing enterprises was performed in Ethiopia. Sampling was conducted daily from January to June, 2013 and a total of 360 samples from 113 workers were collected with Institute of Occupational Medicine (IOM) personal samplers. Eight-hour time-weighted average exposure to wood dust ranged from 0.24 to 23.3mg m−3 with a geometric mean (GM) of 6.82mg m−3 and a geometric standard deviation of 1.82. Although Ethiopia did not have any defined standard of Occupational Exposure Limit for wood dust exposure, 71% of the measurements exceeded the limit of 5mg m−3 set by the European Union (EU). Higher than the EU exposure limit was measured while workers perform sanding and sawing activities with a GM of 9.72 and 7.60mg m−3, respectively. In conclusion, wood workers in the small- and medium-scale enterprises are at a higher risk of developing different respiratory health problems with continuous exposure trends.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000352158700011 Publication Date 2014-10-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-4878 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.71 Times cited 4 Open Access
Notes ; Eyasu Ayalew thanks the Addis Ababa University (Center for Environmental Sciences) for the personal grant for independent study. ; Approved Most recent IF: 1.71; 2015 IF: 2.101
Call Number UA @ admin @ c:irua:119739 Serial 5857
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Author Wang, X.; Kustov, S.; Li, K.; Schryvers, D.; Verlinden, B.; Van Humbeeck, J.
Title Effect of nanoprecipitates on the transformation behavior and functional properties of a Ti50.8 at.% Ni alloy with micron-sized grains Type A1 Journal article
Year 2015 Publication Acta materialia Abbreviated Journal Acta Mater
Volume 82 Issue 82 Pages 224-233
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract In order to take advantage of both grain refinement and precipitation hardening effects, nanoscaled Ni4Ti3 precipitates are introduced in a Ti50.8 at.% Ni alloy with micron-sized grains (average grain size of 1.7 μm). Calorimetry, electrical resistance studies and thermomechanical tests were employed to study the transformation behavior and functional properties in relation to the obtained microstructure. A significant suppression of martensite transformation by the obtained microstructure is observed. The thermomechanical tests show that the advantageous properties of both grain refinement and precipitation hardening are combined in the developed materials, resulting in superior shape memory characteristics and stability of pseudoelasticity. It is concluded that introducing nanoscaled Ni4Ti3 precipitates into small grains is a new approach to improve the functional properties of NiTi shape memory alloys.
Address
Corporate Author Thesis
Publisher Place of Publication Oxford Editor
Language Wos 000347017800021 Publication Date 2014-10-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6454; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 5.301 Times cited 51 Open Access
Notes Fwo Approved Most recent IF: 5.301; 2015 IF: 4.465
Call Number c:irua:120469 Serial 824
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Author Chemchuen, S.; Zhou, K.; Kabir, N.A.; Chen, Y.; Ke, X.; Van Tendeloo, G.; Verpoort, F.
Title Tuning metal sites of DABCO MOF for gas purification at ambient conditions Type A1 Journal article
Year 2015 Publication Microporous and mesoporous materials: zeolites, clays, carbons and related materials Abbreviated Journal Micropor Mesopor Mat
Volume 201 Issue 201 Pages 277-285
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Metalorganic frameworks (MOFs) have emerged as new porous materials for capture and separation of binary gas mixtures. Tuning the metal sites in MOF structures has an impact on properties, which enhance affinity of gas adsorption and selectivity (e.g., surface area, cavity, electric field, etc.). The synthesis and characterization of a M-DABCO series (M = Ni, Co, Cu, Zn) of MOFs are described in this study. The experiments were conducted using multicomponent gas mixtures and the Ideal Adsorbed Solution Theory (IAST) was applied to determine the CO2/CH4 selectivity. Experimental adsorption isotherms were fitted with a model equation to evaluate the characteristic adsorption energy (Isosteric, Qst) of this series. The Ni metal in the M-DABCO series reveals the best performance concerning CO2 adsorption and CH4/CO2 selectivity at ambient conditions based on IAST calculations. The combination of characterizations, calculations and adsorption experiments were used to discuss the metal impact on the adsorption sites in the M-DABCO series at ambient conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000345185200030 Publication Date 2014-09-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1387-1811; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.615 Times cited 38 Open Access
Notes 246791-Countatoms Approved Most recent IF: 3.615; 2015 IF: 3.453
Call Number c:irua:120473 Serial 3748
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Author Anaf, W.; Bencs, L.; Van Grieken, R.; Janssens, K.; De Wael, K.
Title Indoor particulate matter in four Belgian heritage sites : case studies on the deposition of dark-colored and hygroscopic particles Type A1 Journal article
Year 2015 Publication The science of the total environment Abbreviated Journal Sci Total Environ
Volume 506 Issue Pages 361-368
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Atmospheric total suspended particulate (TSP) was passively sampled by means of deployed horizontal and vertical filters in various rooms of four Belgian cultural heritage buildings, installed with various heating/ventilation systems. Soiling/blackening and deposition of inorganic, water-soluble aerosol components were considered. The extent of soiling was determined by means of two independent methods: (1) in terms of the covering rate of the samplers by optical reflection microscopy and (2) the reduction in lightness of the samplers using the CIE L*a*b* color space by spectrophotometry. A fairly good correlation was found between both methods. The inorganic composition of the deposited water-soluble TSP was quantified by means of ion chromatography. Compared to controlled environments, uncontrolled environments showed increased water-soluble aerosol content of the total deposited mass. Higher chloride deposition was observed on horizontal surfaces, compared to vertical surfaces.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000347576800039 Publication Date 2014-11-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0048-9697 ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.9 Times cited 12 Open Access
Notes ; ; Approved Most recent IF: 4.9; 2015 IF: 4.099
Call Number UA @ admin @ c:irua:120640 Serial 5662
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Author Buczyńska, A.J.; Geypens, B.; Van Grieken, R.; De Wael, K.
Title Optimization of sample clean-up for the GC-C-IRMS and GC-IT-MS analysis of PAHs from air particulate matter Type A1 Journal article
Year 2015 Publication Microchemical journal Abbreviated Journal Microchem J
Volume 119 Issue Pages 83-92
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract The optimization of sample clean-up for the analysis of air particulate matter PAHs stable carbon isotope ratio using Solid Phase Extraction (SPE) cartridges is described in this paper. Various adsorbents, such as silica gel, alumina, florisil, commercially available for sample purification were compared. Best performance for the clean-up of 24-h air particulate matter samples was obtained with activated silica-gel columns in terms of selectivity and reproducibility. One step clean-up was optimized for concentration determination and in case of co-elutions, a second step was additionally used for carbon isotope ratio analysis. The method was subsequently validated with standard reference material and was checked for carbon isotope fractionation artefacts. No significant differences in δ13C values were found for unprocessed solutions of PAHs and solution subjected to the extraction and purification procedure. The procedure was tested on air particulate matter samples collected in three different locations in Belgium. Statistically significant differences in carbon isotope ratio of PAHs between Borgerhout location and Zelzate or Gent were noticed, confirming the differences in distribution and diagnostic ratios found during the concentration analyses and different PAH sources in these locations. The results, therefore, seem very promising for the use of δ13C of PAHs as an additional information helpful in source identification of these pollutants
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000348957800013 Publication Date 2014-11-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0026-265x; 0026-265x ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.034 Times cited 7 Open Access
Notes ; ; Approved Most recent IF: 3.034; 2015 IF: 2.746
Call Number UA @ admin @ c:irua:120641 Serial 5759
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Author Zhang, F.; Vanmeensel, K.; Inokoshi, M.; Batuk, M.; Hadermann, J.; Van Meerbeek, B.; Naert, I.; Vleugels, J.
Title Critical influence of alumina content on the low temperature degradation of 2-3 mol% yttria-stabilized TZP for dental restorations Type A1 Journal article
Year 2015 Publication Journal of the European Ceramic Society Abbreviated Journal J Eur Ceram Soc
Volume 35 Issue 35 Pages 741-750
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The influence of 0.25, 2 and 5 wt.% alumina addition on the mechanical properties and low temperature degradation (LTD) of 3, 2.5 and 2 mol% yttria-stabilized TZP ceramics was investigated. The amount of alumina addition was observed to have a crucial impact on the degradation of Y-TZP ceramics. Independent on the yttria stabilizer content, 0.25 wt.% alumina had a higher degradation retarding effect to Y-TZP ceramics than 2 and 5 wt.% of alumina addition, which had a comparable effect. The apparent activation energy for the degradation process was increased by adding alumina, but it was the same for 0.255 wt.% alumina doped 3Y-TZP ceramics. For Y-TZPs containing a small amount of alumina addition, only the segregated Al3+ at the grain boundaries of the zirconia grains was effective to retard the degradation of Y-TZPs. The secondary phase Al2O3 grains increased the degradation kinetics, which might be attributed to the residual stresses.
Address
Corporate Author Thesis
Publisher Place of Publication Barking Editor
Language Wos 000345201700032 Publication Date 2014-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0955-2219; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 37 Open Access
Notes Fwo G043110n Approved Most recent IF: 3.411; 2015 IF: 2.947
Call Number c:irua:121328 Serial 544
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Author Gul, B.; Tinck, S.; De Schepper, P.; Aman-ur-Rehman; Bogaerts, A.
Title Numerical investigation of HBr/He transformer coupled plasmas used for silicon etching Type A1 Journal article
Year 2015 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 48 Issue 48 Pages 025202
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A two-dimensional hybrid Monte Carlofluid model is applied to study HBr/He inductively coupled plasmas used for etching of Si. Complete sets of gas-phase and surface reactions are presented and the effects of the gas mixing ratio on the plasma characteristics and on the etch rates are discussed. A comparison with experimentally measured etch rates is made to validate the modelling results. The etch rate in the HBr plasma is found to be quite low under the investigated conditions compared to typical etch rates of Si with F- or Cl-containing gases. This allows for a higher control and fine-tuning of the etch rate when creating ultra-small features. Our calculations predict a higher electron temperature at higher He fraction, because the electrons do not lose their energy so efficiently in vibrational and rotational excitations. As a consequence, electron impact ionization and dissociation become more important, yielding higher densities of ions, electrons and H atoms. This results in more pronounced sputtering of the surface. Nevertheless, the overall etch rate decreases upon increasing He fraction, suggesting that chemical etching is still the determining factor for the overall etch rate.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000347980100011 Publication Date 2014-12-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727;1361-6463; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited 7 Open Access
Notes Approved Most recent IF: 2.588; 2015 IF: 2.721
Call Number c:irua:121335 Serial 2394
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Author Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C.
Title How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations Type A1 Journal article
Year 2015 Publication Biointerphases Abbreviated Journal Biointerphases
Volume 10 Issue 10 Pages 029501
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000357195600019 Publication Date 2014-12-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1934-8630;1559-4106; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.603 Times cited 10 Open Access
Notes Approved Most recent IF: 2.603; 2015 IF: 3.374
Call Number c:irua:121371 Serial 1492
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Author Guzzinati, G.; Clark, L.; Béché, A.; Juchtmans, R.; Van Boxem, R.; Mazilu, M.; Verbeeck, J.
Title Prospects for versatile phase manipulation in the TEM : beyond aberration correction Type A1 Journal article
Year 2015 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 151 Issue 151 Pages 85-93
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract In this paper we explore the desirability of a transmission electron microscope in which the phase of the electron wave can be freely controlled. We discuss different existing methods to manipulate the phase of the electron wave and their limitations. We show how with the help of current techniques the electron wave can already be crafted into specific classes of waves each having their own peculiar properties. Assuming a versatile phase modulation device is feasible, we explore possible benefits and methods that could come into existence borrowing from light optics where the so-called spatial light modulators provide programmable phase plates for quite some time now. We demonstrate that a fully controllable phase plate building on Harald Rose׳s legacy in aberration correction and electron optics in general would open an exciting field of research and applications.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000351237800012 Publication Date 2014-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 19 Open Access
Notes 278510 Vortex; Fwo; 312483 Esteem2; esteem2jra2; esteem2jra3 ECASJO_; Approved Most recent IF: 2.843; 2015 IF: 2.436
Call Number c:irua:121405 c:irua:121405UA @ admin @ c:irua:121405 Serial 2731
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Author Colla, M.-S.; Amin-Ahmadi, B.; Idrissi, H.; Malet, L.; Godet, S.; Raskin, J.-P.; Schryvers, D.; Pardoen, T.
Title Dislocation-mediated relaxation in nanograined columnar ​palladium films revealed by on-chip time-resolved HRTEM testing Type A1 Journal article
Year 2015 Publication Nature communications Abbreviated Journal Nat Commun
Volume 6 Issue 6 Pages 5922
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The high-rate sensitivity of nanostructured metallic materials demonstrated in the recent literature is related to the predominance of thermally activated deformation mechanisms favoured by a large density of internal interfaces. Here we report time-resolved high-resolution electron transmission microscopy creep tests on thin nanograined films using on-chip nanomechanical testing. Tests are performed on ​palladium, which exhibited unexpectedly large creep rates at room temperature. Despite the small 30-nm grain size, relaxation is found to be mediated by dislocation mechanisms. The dislocations interact with the growth nanotwins present in the grains, leading to a loss of coherency of twin boundaries. The density of stored dislocations first increases with applied deformation, and then decreases with time to drive additional deformation while no grain boundary mechanism is observed. This fast relaxation constitutes a key issue in the development of various micro- and nanotechnologies such as ​palladium membranes for hydrogen applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000348742300002 Publication Date 2015-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 12.124 Times cited 34 Open Access
Notes Iap7/21; Fwo G012012n Approved Most recent IF: 12.124; 2015 IF: 11.470
Call Number c:irua:122045 Serial 731
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Author Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
Title First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 117 Issue 117 Pages 015104
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000347958600055 Publication Date 2015-01-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979;1089-7550; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 6 Open Access
Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:122064 Serial 1215
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Author Guerrero, A.; Pfannmöller, M.; Kovalenko, A.; Ripolles, T.S.; Heidari, H.; Bals, S.; Kaufmann, L.-D.; Bisquert, J.; Garcia-Belmonte, G.
Title Nanoscale mapping by electron energy-loss spectroscopy reveals evolution of organic solar cell contact selectivity Type A1 Journal article
Year 2015 Publication Organic electronics: physics, materials, applications Abbreviated Journal Org Electron
Volume 16 Issue 16 Pages 227-233
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Organic photovoltaic (OPV) devices are on the verge of commercialization being long-term stability a key challenge. Morphology evolution during lifetime has been suggested to be one of the main pathways accounting for performance degradation. There is however a lack of certainty on how specifically the morphology evolution relates to individual electrical parameters on operating devices. In this work a case study is created based on a thermodynamically unstable organic active layer which is monitored over a period of one year under non-accelerated degradation conditions. The morphology evolution is revealed by compositional analysis of ultrathin cross-sections using nanoscale imaging in scanning transmission electron microscopy (STEM) coupled with electron energy-loss spectroscopy (EELS). Additionally, devices are electrically monitored in real-time using the non-destructive electrical techniques capacitance-voltage (C-V) and Impedance Spectroscopy (IS). By comparison of imaging and electrical techniques the relationship between nanoscale morphology and individual electrical parameters of device operation can be conclusively discerned. It is ultimately observed how the change in the cathode contact properties occurring after the migration of fullerene molecules explains the improvement in the overall device performance. (C) 2014 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000345649500029 Publication Date 2014-11-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1566-1199; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.399 Times cited 24 Open Access OpenAccess
Notes 287594 Sunflower; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 3.399; 2015 IF: 3.827
Call Number c:irua:122169 Serial 2267
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Author Magnus, W.; Nelissen, K.
Title Quantum diffusion: A simple, exactly solvable model Type A1 Journal article
Year 2015 Publication Physica: A : theoretical and statistical physics Abbreviated Journal Physica A
Volume 417 Issue 417 Pages 96-101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We propose a simple quantum mechanical model describing the time dependent diffusion current between two fermion reservoirs that were initially disconnected and characterized by different densities or chemical potentials. The exact, analytical solution of the model yields the transient behavior of the coupled fermion systems evolving to a final steady state, whereas the long-time behavior is determined by a power law rather than by exponential decay. Similar results are obtained for the entropy production which is proportional to the diffusion current. (C) 2014 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000345721800011 Publication Date 2014-09-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0378-4371; ISBN Additional Links (up) UA library record; WoS full record
Impact Factor 2.243 Times cited Open Access
Notes ; ; Approved Most recent IF: 2.243; 2015 IF: 1.732
Call Number c:irua:122170 Serial 2777
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Author Kozák, T.; Bogaerts, A.
Title Evaluation of the energy efficiency of CO2 conversion in microwave discharges using a reaction kinetics model Type A1 Journal article
Year 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 24 Issue 24 Pages 015024
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We use a zero-dimensional reaction kinetics model to simulate CO2 conversion in microwave discharges where the excitation of the vibrational levels plays a significant role in the dissociation kinetics. The model includes a description of the CO2 vibrational kinetics, taking into account state-specific VT and VV relaxation reactions and the effect of vibrational excitation on other chemical reactions. The model is used to simulate a general tubular microwave reactor, where a stream of CO2 flows through a plasma column generated by microwave radiation. We study the effects of the internal plasma parameters, namely the reduced electric field, electron density and the total specific energy input, on the CO2 conversion and its energy efficiency. We report the highest energy efficiency (up to 30%) for a specific energy input in the range 0.41.0 eV/molecule and a reduced electric field in the range 50100 Td and for high values of the electron density (an ionization degree greater than 10−5). The energy efficiency is mainly limited by the VT relaxation which contributes dominantly to the vibrational energy losses and also contributes significantly to the heating of the reacting gas. The model analysis provides useful insight into the potential and limitations of CO2 conversion in microwave discharges.
Address
Corporate Author Thesis
Publisher Institute of Physics Place of Publication Bristol Editor
Language Wos 000348298200025 Publication Date 2014-12-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252;1361-6595; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 100 Open Access
Notes Approved Most recent IF: 3.302; 2015 IF: 3.591
Call Number c:irua:122243 Serial 1087
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Author Dumpala, S.; Broderick, S.R.; Khalilov, U.; Neyts, E.C.; van Duin, A.C.T.; Provine, J.; Howe, R.T.; Rajan, K.
Title Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation Type A1 Journal article
Year 2015 Publication Applied physics letters Abbreviated Journal Appl Phys Lett
Volume 106 Issue 106 Pages 011602
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000347976900008 Publication Date 2015-01-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-6951;1077-3118; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.411 Times cited 19 Open Access
Notes Approved Most recent IF: 3.411; 2015 IF: 3.302
Call Number c:irua:122300 Serial 1679
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Author Kolev, S.; Bogaerts, A.
Title A 2D model for a gliding arc discharge Type A1 Journal article
Year 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 24 Issue 24 Pages 015025
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study we report on a 2D fluid model of a gliding arc discharge in argon. Despite the 3D nature of the discharge, 2D models are found to be capable of providing very useful information about the operation of the discharge. We employ two modelsan axisymmetric and a Cartesian one. We show that for the considered experiment and the conditions of a low current arc (around 30 mA) in argon, there is no significant heating of the cathode surface and the discharge is sustained by field electron emission from the cathode accompanied by the formation of a cathode spot. The obtained discharge power and voltage are relatively sensitive to the surface properties and particularly to the surface roughness, causing effectively an amplification of the normal electric field. The arc body and anode region are not influenced by this and depend mainly on the current value. The gliding of the arc is modelled by means of a 2D Cartesian model. The arcelectrode contact points are analysed and the gliding mechanism along the electrode surface is discussed. Following experimental observations, the cathode spot is simulated as jumping from one point to another. A complete arc cycle is modelled from initial ignition to arc decay. The results show that there is no interaction between the successive gliding arcs.
Address
Corporate Author Thesis
Publisher Institute of Physics Place of Publication Bristol Editor
Language Wos 000348298200026 Publication Date 2014-12-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252;1361-6595; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 34 Open Access
Notes Approved Most recent IF: 3.302; 2015 IF: 3.591
Call Number c:irua:122538 c:irua:122538 c:irua:122538 c:irua:122538 Serial 3
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Author Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A.
Title Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime Type A1 Journal article
Year 2015 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A
Volume 33 Issue 33 Pages 021310
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000355739500026 Publication Date 2015-01-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0734-2101;1520-8559; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.374 Times cited 3 Open Access
Notes Approved Most recent IF: 1.374; 2015 IF: 2.322
Call Number c:irua:122650 Serial 2107
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Author Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
Title Ab initio study of shallow acceptors in bixbyite V2O3 Type A1 Journal article
Year 2015 Publication Journal of applied physics Abbreviated Journal J Appl Phys
Volume 117 Issue 117 Pages 015703
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.
Address
Corporate Author Thesis
Publisher American Institute of Physics Place of Publication New York, N.Y. Editor
Language Wos 000347958600067 Publication Date 2015-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979;1089-7550; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.068 Times cited 3 Open Access
Notes FWO G015013; Hercules Approved Most recent IF: 2.068; 2015 IF: 2.183
Call Number c:irua:122728 Serial 35
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Author Lukyanchuk, I.; Vinokur, V.M.; Rydh, A.; Xie, R.; Milošević, M.V.; Welp, U.; Zach, M.; Xiao, Z.L.; Crabtree, G.W.; Bending, S.J.; Peeters, F.M.; Kwok, W.K.
Title Rayleigh instability of confined vortex droplets in critical superconductors Type A1 Journal article
Year 2015 Publication Nature physics Abbreviated Journal Nat Phys
Volume 11 Issue 11 Pages 21-25
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Depending on the Ginzburg-Landau parameter kappa, superconductors can either be fully diamagnetic if kappa < 1/root 2 (type I superconductors) or allow magnetic flux to penetrate through Abrikosov vortices if kappa > 1/root 2 (type II superconductors; refs 1,2). At the Bogomolny critical point, kappa = kappa(c) = 1/root 2, a state that is infinitely degenerate with respect to vortex spatial configurations arises(3,4). Despite in-depth investigations of conventional type I and type II superconductors, a thorough understanding of the magnetic behaviour in the near-Bogomolny critical regime at kappa similar to kappa(c) remains lacking. Here we report that in confined systems the critical regime expands over a finite interval of kappa forming a critical superconducting state. We show that in this state, in a sample with dimensions comparable to the vortex core size, vortices merge into a multi-quanta droplet, which undergoes Rayleigh instability(5) on increasing kappa and decays by emitting single vortices. Superconducting vortices realize Nielsen-Olesen singular solutions of the Abelian Higgs model, which is pervasive in phenomena ranging from quantum electrodynamics to cosmology(6-9). Our study of the transient dynamics of Abrikosov-Nielsen-Olesen vortices in systems with boundaries promises access to non-trivial effects in quantum field theory by means of bench-top laboratory experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000346831100018 Publication Date 2014-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1745-2473;1745-2481; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 22.806 Times cited 20 Open Access
Notes ; We would like to thank N. Nekrasov for illuminating discussions. The work was supported by the US Department of Energy, Office of Science Materials Sciences and Engineering Division (V.M.V., W.K.K., U.W., R.X., M.Z., Z.L.X., G.W.C. and partially I.L. through the Materials Theory Institute), by FP7-IRSES-SIMTECH and ITN-NOTEDEV programs (I.L.), and by the Flemish Science Foundation (FWO-Vlaanderen) (M.V.M. and F.M.P.). ; Approved Most recent IF: 22.806; 2015 IF: 20.147
Call Number c:irua:122791 c:irua:122791 Serial 2815
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Author Chen, Z.; Tan, Z.; Ji, G.; Schryvers, D.; Ouyang, Q.; Li, Z.
Title Effect of interface evolution on thermal conductivity of vacuum hot pressed SiC/Al composites Type A1 Journal article
Year 2015 Publication Advanced engineering materials Abbreviated Journal Adv Eng Mater
Volume 17 Issue 17 Pages 1076-1084
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The SiC/Al composites have been fabricated by a vacuum hot pressing (VHP) process in order to study the effect of interface evolution on the global thermal conductivity (TC). By optimizing the VHP parameters of sintering temperature and time, the three different kinds of SiC/Al interface configurations, that is, non-bonded, diffusion-bonded, and reaction-bonded interfaces, are formed and identified by measurement of relative density, X-ray diffraction, scanning and (high-resolution) transmission electron microscopy. The VHPed composite sintered at 655 °C for 60 min is fully dense and presents a tightly-adhered and clean SiC/Al interface at the nanoscale, the ideal diffusion-bonded interface being the most favorable for minimizing interfacial thermal resistance, which in turn results in the highest TC of around 270 W/mK.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000357680700019 Publication Date 2015-01-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1438-1656; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 2.319 Times cited 9 Open Access
Notes Approved Most recent IF: 2.319; 2015 IF: 1.758
Call Number c:irua:123000 Serial 818
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Author Ozkan, A.; Dufour, T.; Arnoult, G.; De Keyzer, P.; Bogaerts, A.; Reniers, F.
Title CO2-CH4 conversion and syngas formation at atmospheric pressure using a multi-electrode dielectric barrier discharge Type A1 Journal article
Year 2015 Publication Journal of CO2 utilization Abbreviated Journal J Co2 Util
Volume 9 Issue 9 Pages 74-81
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The conversion of CO2 and CH4 into value-added chemicals is studied in a new geometry of a dielectric barrier discharge (DBD) with multi-electrodes, dedicated to the treatment of high gas flow rates. Gas chromatography is used to define the CO2 and CH4 conversion as well as the yields of the products of decomposition (CO, O2 and H2) and of recombination (C2H4, C2H6 and CH2O). The influence of three parameters is investigated on the conversion: the CO2 and CH4 flow rates, the plasma power and the nature of the carrier gas (argon or helium). The energy efficiency of the CO2 conversion is estimated and compared with those of similar atmospheric plasma sources. Our DBD reactor shows a good compromise between a good energy efficiency and the treatment of a large CO2 flow rate.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000350088700010 Publication Date 2015-01-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2212-9820; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.292 Times cited 57 Open Access
Notes Approved Most recent IF: 4.292; 2015 IF: 3.091
Call Number c:irua:123029 Serial 3522
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Author Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
Title The role of the VZn-NO-H complex in the p-type conductivity in ZnO Type A1 Journal article
Year 2015 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 17 Issue 17 Pages 5485-5489
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000349616400080 Publication Date 2015-01-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076;1463-9084; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 20 Open Access
Notes FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules Approved Most recent IF: 4.123; 2015 IF: 4.493
Call Number c:irua:123218 Serial 3592
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Author Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G.
Title Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis Type A1 Journal article
Year 2015 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 24 Issue 24 Pages 025004
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately.
Address
Corporate Author Thesis
Publisher Institute of Physics Place of Publication Bristol Editor
Language Wos 000356816200008 Publication Date 2015-01-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252;1361-6595; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 11 Open Access
Notes Approved Most recent IF: 3.302; 2015 IF: 3.591
Call Number c:irua:123534 Serial 704
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Author Yusupov, M.; Neyts, E.C.; Verlackt, C.C.; Khalilov, U.; van Duin, A.C.T.; Bogaerts, A.
Title Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study Type A1 Journal article
Year 2015 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 12 Issue 12 Pages 162-171
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations.
Address
Corporate Author Thesis
Publisher Place of Publication Weinheim Editor
Language Wos 000350275400005 Publication Date 2014-09-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850; ISBN Additional Links (up) 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; 2015 IF: 2.453
Call Number c:irua:123540 Serial 1589
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Author Liu, Y.-X.; Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N.
Title Electromagnetic effects in high-frequency large-area capacitive discharges : a review Type A1 Journal article
Year 2015 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A
Volume 33 Issue 33 Pages 020801
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In traditional capacitively coupled plasmas, the discharge can be described by an electrostatic model, in which the Poisson equation is employed to determine the electrostatic electric field. However, current plasma reactors are much larger and driven at a much higher frequency. If the excitation wavelength k in the plasma becomes comparable to the electrode radius, and the plasma skin depth d becomes comparable to the electrode spacing, the electromagnetic (EM) effects will become significant and compromise the plasma uniformity. In this regime, capacitive discharges have to be described by an EM model, i.e., the full set of Maxwells equations should be solved to address the EM effects. This paper gives an overview of the theory, simulation and experiments that have recently been carried out to understand these effects, which cause major uniformity problems in plasma processing for microelectronics and flat panel display industries. Furthermore, some methods for improving the plasma uniformity are also described and compared.
Address
Corporate Author Thesis
Publisher A v s amer inst physics Place of Publication Melville Editor
Language Wos 000355739500007 Publication Date 2015-02-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0734-2101;1520-8559; ISBN Additional Links (up) UA library record; WoS full record; WoS citing articles
Impact Factor 1.374 Times cited 10 Open Access
Notes Approved Most recent IF: 1.374; 2015 IF: 2.322
Call Number c:irua:123541 Serial 903
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