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| Author | Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. | ||||
| Title | Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Computational materials science | Abbreviated Journal | Comp Mater Sci |
Volume  |
159 | Issue | 159 | Pages | 228-234 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. | ||||
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| Language | Wos | 000457856900023 | Publication Date | 2018-12-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0927-0256 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.292 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 2.292 | |||
| Call Number | UA @ admin @ c:irua:157480 | Serial | 5272 | ||
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| Author | Boyat, X.; Ballat-Durand, D.; Marteau, J.; Bouvier, S.; Favergeon, J.; Orekhov, A.; Schryvers, D. | ||||
| Title | Interfacial characteristics and cohesion mechanisms of linear friction welded dissimilar titanium alloys: Ti–5Al–2Sn–2Zr–4Mo–4Cr (Ti17) and Ti–6Al–2Sn–4Zr–2Mo (Ti6242) | Type | A1 Journal article | ||
| Year | 2019 | Publication | Materials characterization | Abbreviated Journal | Mater Charact |
| Volume |
158 | Issue | Pages | 109942 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | A detailed microstructural examination endeavoring to understand the interfacial phenomena yielding to cohesion in solid-state assembling processes was performed. This study focuses on the transition zone of a dissimilar titanium alloy joint obtained by Linear Friction Welding (LFW) the β-metastable Ti17 to the near-α Ti6242. The transition zone delimitating both alloys is characterized by a sharp microstructure change from acicular HCP (Hexagonal Close-Packed) α′ martensitic laths in the Ti6242 to equiaxed BCC β (Body-Centered Cubic) subgrains in the Ti17; these α′ plates were shown to precipitate within prior-β subgrains remarkably more rotated than the ones formed in the Ti17. Both α′ and β microstructures were found to be intermingled within transitional subgrains demarcating a limited gradient from one chemical composition to the other. These peculiar interfacial grains revealed that the cohesive mechanisms between the rubbing surfaces occurred in the single-phase β domain under severe strain and high-temperature conditions. During the hot deformation process, the mutual migration of the crystalline interfaces from one material to another assisted by a continuous dynamic recrystallization process was identified as the main adhesive mechanism at the junction zone. The latter led to successful cohesion between the rubbing surfaces. Once the reciprocating motion stopped, fast cooling caused both materials to experience either a βlean→α′ or βlean→βmetastable transformation in the interfacial zone depending on their local chemical composition. The limited process time and the subsequent hindered chemical homogenization at the transition zone led to retaining the so-called intermingled α’/βm subgrains constituting the border between both Ti-alloys. |
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| Language | Wos | 000503314000018 | Publication Date | 2019-10-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1044-5803 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.714 | Times cited | Open Access | ||
| Notes | The authors gratefully acknowledge the financial support of the French National Research Agency (ANR) through the OPTIMUM ANR- 14-CE27-0017 project. The authors would also like to thank the Hautsde- France Region and the European Regional Development Fund (ERDF) 2014/2020 for the co-funding of this work. The authors would also like to thank ACB for providing LFW samples as well as Airbus for their technical support. | Approved | Most recent IF: 2.714 | ||
| Call Number | EMAT @ emat @c:irua:165084 | Serial | 5441 | ||
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| Author | Vanderkerckhove, T.G.L.; Kerckhof, F.-M.; De Mulder, C.; Vlaeminck, S.E.; Boon, N. | ||||
| Title | Determining stoichiometry and kinetics of two thermophilic nitrifying communities as a crucial step in the development of thermophilic nitrogen removal | Type | A1 Journal article | ||
| Year | 2019 | Publication | Water research | Abbreviated Journal | |
| Volume |
156 | Issue | Pages | 34-45 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Nitrification and denitrification, the key biological processes for thermophilic nitrogen removal, have separately been established in bioreactors at 50 °C. A well-characterized set of kinetic parameters is essential to integrate these processes while safeguarding the autotrophs performing nitrification. Knowledge on thermophilic nitrifying kinetics is restricted to isolated or highly enriched batch cultures, which do not represent bioreactor conditions. This study characterized the stoichiometry and kinetics of two thermophilic (50 °C) nitrifying communities. The most abundant ammonia oxidizing archaea (AOA) were related to the Nitrososphaera genus, clustering relatively far from known species Nitrososphaera gargensis (95.5% 16S rRNA gene sequence identity). The most abundant nitrite oxidizing bacteria (NOB) were related to Nitrospira calida (97% 16S rRNA gene sequence identity). The nitrification biomass yield was 0.200.24 g VSS g−1 N, resulting mainly from a high AOA yield (0.160.20 g VSS g−1 N), which was reflected in a high AOA abundance in the community (5776%) compared to NOB (511%). Batch-wise determination of decay rates (AOA: 0.230.29 d−1; NOB: 0.320.43 d−1) rendered an overestimation compared to in situ estimations of overall decay rate (0.0260.078 d−1). Possibly, the inactivation rate rather than the actual decay rate was determined in batch experiments. Maximum growth rates of AOA and NOB were 0.120.15 d−1 and 0.130.33 d−1 respectively. NOB were susceptible to nitrite, opening up opportunities for shortcut nitrogen removal. However, NOB had a similar growth rate and oxygen affinity (0.150.55 mg O2 L−1) as AOA and were resilient towards free ammonia (IC50 > 16 mg NH3-N L−1). This might complicate NOB outselection using common practices to establish shortcut nitrogen removal (SRT control; aeration control; free ammonia shocks). Overall, the obtained insights can assist in integrating thermophilic conversions and facilitate single-sludge nitrification/denitrification. | ||||
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| Language | Wos | 000466618400004 | Publication Date | 2019-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0043-1354; 1879-2448 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:158226 | Serial | 7798 | ||
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| Author | Pourbabak, S.; Montero-Sistiaga, M.L.; Schryvers, D.; Van Humbeeck, J.; Vanmeensel, K. | ||||
| Title | Microscopic investigation of as built and hot isostatic pressed Hastelloy X processed by Selective Laser Melting | Type | A1 Journal article | ||
| Year | 2019 | Publication | Materials characterization | Abbreviated Journal | Mater Charact |
| Volume |
153 | Issue | Pages | 366-371 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Microstructural characteristics of Hastelloy X produced by Selective Laser Melting have been investigated by various microscopic techniques in the as built (AB) condition and after hot isostatic pressing (HIP). At sub-grain level the AB material consists of columnar high density dislocation cells while the HIP sample consists of columnar sub-grains with lower dislocation density that originate from the original dislocation cells, contradicting existing models. The sub-grains contain nanoscale precipitates enriched in Al, Ti, Cr and O, located at sub-grain boundaries in the AB condition and within the grains after HIP. At some grain boundaries, micrometer sized chromium carbides are detected after HIP. Micro hardness within the grains was found to decrease after HIP, which was attributed to the decrease in dislocation density due to recovery annealing. | ||||
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| Language | Wos | 000472696900040 | Publication Date | 2019-05-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1044-5803 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.714 | Times cited | 2 | Open Access | Not_Open_Access |
| Notes | S.P. likes to thank the Flemish Science Foundation FWO for financial support under Project G.0366.15N. The authors acknowledge ENGIE Research and Technology Division for the use of the SLM280HL machine and financial support. This work was also made possible through the AUHA13009 grant “TopSPIN for TEM nanostatistics” of the Flemish HERCULES foundation. | Approved | Most recent IF: 2.714 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159974 | Serial | 5178 | ||
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| Author | Khalilov, U.; Vets, C.; Neyts, E.C. | ||||
| Title | Catalyzed growth of encapsulated carbyne | Type | A1 Journal article | ||
| Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume |
153 | Issue | Pages | 1-5 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation. | ||||
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| Language | Wos | 000485054200001 | Publication Date | 2019-07-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | Not_Open_Access | |
| Notes | Fund of Scientific Research Flanders (FWO), Belgium, 12M1318N 1S22516N ; Flemish Supercomputer Centre VSC; Hercules Foundation; Flemish Government; University of Antwerp; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant numbers 12M1318N and 1S22516N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:160695 | Serial | 5187 | ||
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| Author | Alloul, A.; Wuyts, S.; Lebeer, S.; Vlaeminck, S.E. | ||||
| Title | Volatile fatty acids impacting phototrophic growth kinetics of purple bacteria : paving the way for protein production on fermented wastewater | Type | A1 Journal article | ||
| Year | 2019 | Publication | Water research | Abbreviated Journal | |
| Volume |
152 | Issue | Pages | 138-147 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Nutrient losses in our food chain severely surpass our planetary boundaries. Resource recovery can contribute to mitigation, for instance through converting wastewater resources to microbial protein for animal feed. Wastewater typically holds a complex mixture of organics, posing a challenge to selectively produce heterotrophic biomass. Ensuring the product's quality could be achieved by anaerobic generation of volatile fatty acids (VFAs) followed by photoheterotrophic production of purple non-sulfur bacteria (PNSB) with infrared light. This study aimed to determine the most suitable PNSB culture for VFA conversion and map the effect of acetate, propionate, butyrate and a VFA mixture on growth and biomass yield. Six cultures were screened in batch: (i) Rhodopseudomonas palustris, (ii) Rhodobacter sphaeroides, (iii) Rhodospirillum rubrum, (iv) a 3-species synthetic community (i+ii+iii), (v) a community enriched on VFA holding Rb. capsulatus, and (vi) Rb. capsulatus (isolate v). The VFA mixture elevated growth rates with a factor 1.32.5 compared to individual VFA. Rb. capsulatus showed the highest growth rates: 1.82.2 d−1 (enriched) and 2.33.8 d−1 (isolated). In a photobioreactor (PBR) inoculated with the Rb. capsulatus enrichment, decreasing sludge retention time (SRT) yielded lower biomass concentrations, yet increased productivities, reaching 1.7 g dry weight (DW) L−1 d−1, the highest phototrophic rate reported thus far, and a growth rate of up to 5 d−1. PNSB represented 2657% of the community and the diversity index was low (37), with a dominance of Rhodopseudomonas at long SRT and Rhodobacter at short SRT. The biomass yield for all cultures, in batch and reactor cultivation, approached 1 g CODBiomass g−1 CODRemoved. An economic estimation for a two-stage approach on brewery wastewater (load 2427 kg COD d−1) showed that 0.5 d SRT allowed for the lowest production cost ( 10 kg−1 DW; equal shares for capex and opex). The findings strengthen the potential for a novel two-stage approach for resource recovery from industrial wastewater, enabling high-rate PNSB production. | ||||
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| Language | Wos | 000458223900013 | Publication Date | 2018-12-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0043-1354; 1879-2448 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:156462 | Serial | 8739 | ||
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| Author | Alaerts, L.; Van Acker, K.; Rousseau, S.; De Jaeger, S.; Moraga, G.; Dewulf, J.; De Meester, S.; Van Passel, S.; Compernolle, T.; Bachus, K.; Vrancken, K.; Eyckmans, J. | ||||
| Title | Towards a more direct policy feedback in circular economy monitoring via a societal needs perspective | Type | A1 Journal article | ||
| Year | 2019 | Publication | Resources, conservation and recycling | Abbreviated Journal | Resour Conserv Recy |
| Volume |
149 | Issue | 149 | Pages | 363-371 |
| Keywords | A1 Journal article; Economics; Engineering Management (ENM); Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | The increasing focus on circular economy at the level of governments and policy requires the development of appropriate indicators to effectively monitor the progress towards the circular economy. Currently two very different types of indicator areas are under development: (i) monitoring frameworks based on macro indicators that summarize the progress at (supra)national level, and (ii) micro indicators tailored towards assessing circularity at the level of products. It is not possible to obtain sufficiently direct feedback about the impact of policy interventions by either macro or micro indicators alone. In this paper, a conceptual approach is developed that aims to bridge the gap between the micro and macro level with meso level indicators, and thus ultimately deliver more direct feedback for policymakers, via the insertion of an extra level of meso indicators in between the macro and the micro level. These indicators have been extracted from a dedicated workshop that involved policy, sector and societal stakeholders. The aim of these indicators is to report on progress towards circular economy objectives based on the fulfillment of societal needs. In this way the consumption perspective is given a central position, and the role of circular business models is acknowledged. Following the development of the concept, the next steps towards tailored, flexible and agile monitoring frameworks for circular economy at (supra)national and regional level are outlined. The paper concludes with an illustrative example of the framework applied to the mobility system. | ||||
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| Language | Wos | 000483414300034 | Publication Date | 2019-06-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0921-3449 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.313 | Times cited | 1 | Open Access | |
| Notes | ; The authors are very grateful for financial support received from the Flemish administration via the Steunpunt Circulaire Economie (Policy Research Centre Circular Economy). This publication contains the opinions of the authors, not that of the Flemish administration. The Flemish administration will not carry any liability with respect to the use that can be made of the produced data or conclusions. The authors are also grateful to the numerous stakeholders for extended discussions and comments. ; | Approved | Most recent IF: 3.313 | ||
| Call Number | UA @ admin @ c:irua:162774 | Serial | 6271 | ||
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| Author | Anaf, W.; Schalm, O. | ||||
| Title | Climatic quality evaluation by peak analysis and segregation of low-, mid-, and high-frequency fluctuations, applied on a historic chapel | Type | A1 Journal article | ||
| Year | 2019 | Publication | Building and environment | Abbreviated Journal | |
| Volume |
148 | Issue | Pages | 286-293 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) | ||||
| Abstract | Heritage-related guidelines and standards recommend stable climatic conditions, since these contribute to the extension of heritage collections life. As a result, numerous museums and other heritage institutions implement (expensive) mitigation measures to achieve stable conditions. Nevertheless, temperature and relative humidity fluctuations are often still observed. This contribution demonstrates that the analysis of temperature and humidity peaks and drops helps to identify hazards which cause fluctuations in different frequency ranges. This hazard identification provides information on the type of mitigation actions that are required in the near future and in which order they need to be implemented. The approach is illustrated with a case study. A 22 month monitoring campaign was performed in a chapel in the center of Antwerp (Belgium) where the climatic conditions are controlled with a heating, ventilation and air conditioning (HVAC) system. Low-, mid- and high-frequency fluctuations were separated and discussed for their hazards. | ||||
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| Language | Wos | 000457116500024 | Publication Date | 2018-11-15 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0360-1323 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:157569 | Serial | 7672 | ||
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| Author | Sfez, S.; De Meester, S.; Vlaeminck, S.E.; Dewulf, J. | ||||
| Title | Improving the resource footprint evaluation of products recovered from wastewater : a discussion on appropriate allocation in the context of circular economy | Type | A1 Journal article | ||
| Year | 2019 | Publication | Resources, conservation and recycling | Abbreviated Journal | |
| Volume |
148 | Issue | Pages | 132-144 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Shifting from a linear to a circular economy has consequences on how the sustainability of products is assessed. This is the case for products recovered from resources such as sewage sludge. The “zero-burden” assumption is commonly used in Life Cycle Assessment and considers that waste streams are burden-free, which becomes debatable when comparing waste-based with virgin material-based products in the context of the growing circular economy. If waste streams are considered as resources rather than waste, upstream burdens should be partly allocated to all products to allow a fair comparison with their virgin material-based equivalents. In this paper, five allocation approaches are applied to allocate the resource use of upstream processes (consumer goods production) to products recovered from the processing of sewage sludge in the Netherlands, which produces biogas, (phosphorus-based) chemicals and building materials. Except for the approach which allocates 100% of the impact from resource recovery processes to the preceding consumer goods, the allocation approaches show a resource use 27 to 80% higher than with the “zero-burden” assumption. In this particular case, using these allocation approaches is likely to find little support from recyclers. The producers of household products, recyclers and policy makers should find a consensus to consider the shift from a linear to a circular economy in sustainability assessment studies while avoiding discouraging the implementation of recovery technologies. This paper suggests starting the discussion with the approach which allocates the impacts from upstream processes degressively to the downstream products as it best translates the industrial ecology principles. | ||||
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| Language | Wos | 000472242800012 | Publication Date | 2019-05-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0921-3449 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:159887 | Serial | 8072 | ||
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| Author | Charalampopoulou, E.; Delville, R.; Verwerft, M.; Lambrinou, K.; Schryvers, D. | ||||
| Title | Transmission electron microscopy study of complex oxide scales on DIN 1.4970 steel exposed to liquid Pb-Bi eutectic | Type | A1 Journal article | ||
| Year | 2019 | Publication | Corrosion science | Abbreviated Journal | Corrosion Science |
| Volume |
147 | Issue | Pages | 22-31 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The deployment of Gen-IV lead-cooled fast reactors requires a good compatibility between the selected structural/cladding steels and the inherently corrosive heavy liquid metal coolant. An effective liquid metal corrosion mitigation strategy involves the in-situ steel passivation in contact with the oxygen-containing Pb-alloy coolant. Transmission electron microscopy was used in this work to study the multi-layered oxide scales forming on an austenitic stainless steel fuel cladding exposed to oxygen-containing (CO ≈ 10−6 mass%) static liquid leadbismuth eutectic (LBE) for 1000 h between 400 and 500 °C. The oxide scale constituents were analyzed, including the intertwined phases comprising the innermost biphasic layer. | ||||
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| Language | Wos | 000456902100003 | Publication Date | 2018-10-31 | |
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| ISSN | 0010938X | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 5 | Open Access | OpenAccess | |
| Notes | The authors would like to thank J. Joris for the technical support during corrosion testing and J. Lim for the manufacturing and calibration of the oxygen sensors and oxygen pumps used in this work. E. Charalampopoulou personally thanks H. Heidari, S. Pourbabak, A. Orekhov (EMAT) and N. Cautaerts (EMAT, SCK•CEN), for their valuable help with the training of the FEI Tecnai Osiris S/TEM and Jeol 3000 S/ TEM, respectively, as well as S. Van den Broeck (EMAT), J. Pakarinen (SCK•CEN) and W. Van Renterghem (SCK•CEN) for FIB sample preparation. Moreover, the authors gratefully acknowledge the funding provided in the framework of the ongoing development of the MYRRHA irradiation facility. The research leading to these results falls within the framework of the European Energy Research Alliance Joint Programme on Nuclear Materials (EERA JPNM). | Approved | Most recent IF: NA | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:157541 | Serial | 5164 | ||
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| Author | Moro, G.; Bottari, F.; Van Loon, J.; Du Bois, E.; De Wael, K.; Moretto, L.M. | ||||
| Title | Disposable electrodes from waste materials and renewable sources for (bio) electroanalytical applications | Type | A1 Journal article | ||
| Year | 2019 | Publication | Biosensors and bioelectronics | Abbreviated Journal | Biosens Bioelectron |
| Volume |
146 | Issue | 146 | Pages | 111758 |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development | ||||
| Abstract | The numerous advantages of disposable and screen-printed electrodes (SPEs) particularly in terms of portability, sensibility, sensitivity and low-cost led to the massive application of these electroanalytical devices. To limit the electronic waste and recover precious materials, new recycling processes were developed together with alternative SPEs fabrication procedures based on renewable, biocompatible sources or waste materials, such as paper, agricultural byproducts or spent batteries. The increased interest in the use of eco-friendly materials for electronics has given rise to a new generation of highly performing green modifiers. From paper based electrodes to disposable electrodes obtained from CD/DVD, in the last decades considerable efforts were devoted to reuse and recycle in the field of electrochemistry. Here an overview of recycled and recyclable disposable electrodes, sustainable electrode modifiers and alternative fabrication processes is proposed aiming to provide meaningful examples to redesign the world of disposable electrodes. | ||||
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| Language | Wos | 000497250600003 | Publication Date | 2019-10-07 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN | 0956-5663 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.78 | Times cited | 2 | Open Access | |
| Notes | ; This research received funding from FWO and IOF (UAntwerpen). ; | Approved | Most recent IF: 7.78 | ||
| Call Number | UA @ admin @ c:irua:164563 | Serial | 5578 | ||
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| Author | Florea, A.; Cowen, T.; Piletsky, S.; De Wael, K. | ||||
| Title | Electrochemical analysis of cocaine in real samples based on electrodeposited biomimetic affinity ligands | Type | A1 Journal article | ||
| Year | 2019 | Publication | The analyst | Abbreviated Journal | Analyst |
| Volume |
144 | Issue | 15 | Pages | 4639-4646 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | A selective electrochemical sensor for direct detection of cocaine was developed based on molecularly imprinted polymers electropolymerized onto graphene-modified electrodes. Palladium nanoparticles were integrated in the sensing layer for the benefit of enhancing the communication between imprinted sites and electrode and improving their homogenous distribution. The molecularly imprinted polymer was synthesized by cyclic voltammetry using p-aminobenzoic acid as high affinity monomer selected by computational modeling, and cocaine as template molecule. Experimental parameters related to the electrochemical deposition of palladium nanoparticles, pH, composition of electropolymerization mixture, extraction and rebinding condition were studied and optimized. Under optimized conditions the oxidation peak current varied linearly with cocaine concentration in the range of 100-500 µM, with a detection limit of 50 µM (RSD 0.71%, n=3). The molecularly imprinted sensor was able to detect cocaine in saliva and river water with good recoveries after sample pretreatment and was successfully applied for screening real street samples for cocaine. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000476812000021 | Publication Date | 2019-06-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2654 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.885 | Times cited | 3 | Open Access | |
| Notes | ; This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 753223 Narcoreader. ; | Approved | Most recent IF: 3.885 | ||
| Call Number | UA @ admin @ c:irua:160062 | Serial | 5586 | ||
| Permanent link to this record | |||||
| Author | Van Schoubroeck, S.; Springael, J.; Van Dael, M.; Malina, R.; Van Passel, S. | ||||
| Title | Sustainability indicators for biobased chemicals : a Delphi study using multi-criteria decision analysis | Type | A1 Journal article | ||
| Year | 2019 | Publication | Resources Conservation And Recycling | Abbreviated Journal | Resour Conserv Recy |
| Volume |
144 | Issue | 144 | Pages | 198-208 |
| Keywords | A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) | ||||
| Abstract | Biobased chemistry has gained interest and has the potential to tackle some of the sustainability challenges the chemical industry must endure. Sustainability impacts need to be evaluated and monitored to highlight the advantages and pitfalls of different biobased routes over the entire product life cycle. This study aims for expert consensus concerning indicators needed and preferred for sustainability analysis of biobased chemicals in Europe. Experts are consulted by means of a Delphi method with stakeholders selected from three core groups: the private, public and academic sector. Best-Worst Scaling (BWS) is performed to gather data on the prioritization of the sustainability indicators per respondent. Afterwards, Multi-Criteria Decision Analysis (MCDA) is used to develop a consensus ranking among the experts. The results show that GHG emissions, market potential and acceptance of biobased materials are deemed the most crucial indicators for respectively environmental, economic and social sustainability. Expert consensus is positive in all three sustainability domains, with the strongest consensus measured for environmental sustainability showing a median Kendalls τ of 0.63 (τ ranging from -1 to 1) and the weakest consensus found within social sustainability showing a median Kendalls τ of 0.50. Further research can apply the ranked indicators on specific case studies to evaluate the practicability of the defined indicator set. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461534800021 | Publication Date | 2019-02-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0921-3449 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.313 | Times cited | 4 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 3.313 | ||
| Call Number | UA @ admin @ c:irua:156929 | Serial | 6255 | ||
| Permanent link to this record | |||||
| Author | Shi, X.; Ronsse, F.; Roegiers, J.; Pieters, J.G. | ||||
| Title | 3D Eulerian-Eulerian modeling of a screw reactor for biomass thermochemical conversion. Part 1: solids flow dynamics and back-mixing | Type | A1 Journal article | ||
| Year | 2019 | Publication | Renewable energy | Abbreviated Journal | |
| Volume |
143 | Issue | Pages | 1465-1476 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Three-dimensional (3D) computational fluid dynamics (CFD) simulations were performed to study solids flow dynamics and solids back-mixing behavior in a screw reactor (designed for thermal conversion of dry biomass particles) based on the Eulerian-Eulerian method. Simulation results were compared against experimental data with respect to filling degree and mean residence time of particles. The mean deviations for filling degree and for mean residence time between simulation and experiment were about 0.01 and 11.4 s, respectively, which shows that the model is reasonably accurate in predicting solids flow behavior in the screw reactor. The solids flow dynamics inside the reactor were discussed. The solids residence time distribution (RTD) was calculated and the degree of solids back-mixing in the forward transportation direction of the reactor was analyzed. It was found that solids being flung over the shaft and solids back-leakage, resulting from the low solids forward transportation velocity at the clearance between the flight and the bottom shell of the screw reactor, were responsible for solids back-mixing. The degree of solids back-mixing can be reduced at higher screw rotating speeds when keeping inlet mass flow rate of solids constant. (C) 2019 Elsevier Ltd. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000482686100039 | Publication Date | 2019-05-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0960-1481 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:162757 | Serial | 7384 | ||
| Permanent link to this record | |||||
| Author | Li, L.; Kong, X.; Peeters, F.M. | ||||
| Title | New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity | Type | A1 Journal article | ||
| Year | 2019 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume |
141 | Issue | 141 | Pages | 712-718 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000450312600072 | Publication Date | 2018-10-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 43 | Open Access | |
| Notes | ; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; | Approved | Most recent IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:155364 | Serial | 5222 | ||
| Permanent link to this record | |||||
| Author | Schalm, O.; Cabal, A.; Anaf, W.; Leyva Pernia, D.; Callier, J.; Ortega, N. | ||||
| Title | A decision support system for preventive conservation : from measurements towards decision making | Type | A1 Journal article | ||
| Year | 2019 | Publication | The European Physical Journal Plus | Abbreviated Journal | |
| Volume |
134 | Issue | 2 | Pages | 74-11 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Antwerp Systems and software Modelling (AnSyMo); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) | ||||
| Abstract | We present a decision-support system that guides heritage guardians in selecting mitigation actions to improve the indoor air quality and thus the preservation conditions of indoor collections in heritage buildings. This contribution shows that it is feasible to build a decision support system dedicated to preventive conservation when the following barriers are overcome: 1) simultaneous measurement of a wide range of environmental parameters in order to detect a larger number of undesired situations; 2) development of an algorithm to perform reproducible indoor air quality assessments; and 3) transformation of the air quality assessment into a graph that can be read intuitively without causing a wide variation of interpretations among stakeholders. An important aspect of the decision support system is that it reduces several sources of uncertainty that hamper reliable indoor air quality assessments. The possibilities of such a system are illustrated with a measurement campaign in a church where a heating system has been installed and used for the first time. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000459506300002 | Publication Date | 2019-02-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2190-5444 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:157817 | Serial | 7756 | ||
| Permanent link to this record | |||||
| Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
| Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume |
132 | Issue | Pages | 172-181 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
| Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
| Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
| Permanent link to this record | |||||
| Author | De Beule, C.; Saniz, R.; Partoens, B. | ||||
| Title | Crystalline topological states at a topological insulator junction | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
| Volume |
128 | Issue | 128 | Pages | 144-151 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We consider an interface between two strong time-reversal invariant topological insulators having surface states with opposite spin chirality, or equivalently, opposite mirror Chern number. We show that such an interface supports gapless modes that are protected by mirror symmetry. The interface states are investigated with a continuum model for the Bi2Se3 class of topological insulators that takes into account terms up to third order in the crystal momentum, which ensures that the model has the correct symmetry. The model parameters are obtained from ab initio calculations. Finally, we consider the effect of rotational mismatch at the interface, which breaks the mirror symmetry and opens a gap in the interface spectrum. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000472693100013 | Publication Date | 2018-01-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.059 | Times cited | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: 2.059 | ||
| Call Number | UA @ admin @ c:irua:161391 | Serial | 5385 | ||
| Permanent link to this record | |||||
| Author | Zhao, L.; Ding, L.; Soete, J.; Idrissi, H.; Kerckhofs, G.; Simar, A. | ||||
| Title | Fostering crack deviation via local internal stresses in Al/NiTi composites and its correlation with fracture toughness | Type | A1 Journal article | ||
| Year | 2019 | Publication | Composites: part A: applied science and manufacturing | Abbreviated Journal | Compos Part A-Appl S |
| Volume |
126 | Issue | 126 | Pages | 105617 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In the framework of metal matrix composites, a research gap exists regarding tailoring damage mechanisms. The present work aims at developing an Al/NiTi composite incorporating internal stresses in the vicinity of reinforcements. The composite is manufactured by friction stir processing which allows a homogenous NiTi distribution and a good Al/NiTi interface bonding. The internal stresses are introduced via shape memory effect of the embedded NiTi particles. The induced internal strain field is confirmed by digital image correlation and the corresponding stress field is evaluated by finite element simulation. It is found that the damage mechanism is modified in the presence of internal stresses. The consequent enhancement of fracture toughness arises by the fact that the internal stresses foster discrete damages shifted from the fracture ligament line. These damages release the stress concentration at the main crack tip and lead to a deviated crack path when coalescing to accommodate fracture propagation. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000489350600025 | Publication Date | 2019-09-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1359-835x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.075 | Times cited | Open Access | ||
| Notes | ; This research work has been exclusively supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement no 716678). The X-ray computed,tomography facilities of the Department of Materials Engineering of the KU Leuven are financed by the Hercules Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). The authors acknowledge Professor F. Delannay from UCLouvain for fruitful discussions. ; | Approved | Most recent IF: 4.075 | ||
| Call Number | UA @ admin @ c:irua:163706 | Serial | 5387 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Shayesteh, S.F.; Ghergherehchi, M.; Peeters, F.M. | ||||
| Title | Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
126 | Issue | 14 | Pages | 144304 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000503995300019 | Publication Date | 2019-10-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 56 | Open Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:165160 | Serial | 6328 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. | ||||
| Title | Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
126 | Issue | 21 | Pages | 215104 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000504007300023 | Publication Date | 2019-12-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 70 | Open Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:165733 | Serial | 6329 | ||
| Permanent link to this record | |||||
| Author | Mohammed, M.; Verhulst, A.S.; Verreck, D.; Van de Put, M.L.; Magnus, W.; Sorée, B.; Groeseneken, G. | ||||
| Title | Phonon-assisted tunneling in direct-bandgap semiconductors | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 1 | Pages | 015701 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In tunnel field-effect transistors, trap-assisted tunneling (TAT) is one of the probable causes for degraded subthreshold swing. The accurate quantum-mechanical (QM) assessment of TAT currents also requires a QM treatment of phonon-assisted tunneling (PAT) currents. Therefore, we present a multi-band PAT current formalism within the framework of the quantum transmitting boundary method. An envelope function approximation is used to construct the electron-phonon coupling terms corresponding to local Frohlich-based phonon-assisted inter-band tunneling in direct-bandgap III-V semiconductors. The PAT current density is studied in up to 100 nm long and 20 nm wide p-n diodes with the 2- and 15-band material description of our formalism. We observe an inefficient electron-phonon coupling across the tunneling junction. We further demonstrate the dependence of PAT currents on the device length, for our non-self-consistent formalism which neglects changes in the electron distribution function caused by the electron-phonon coupling. Finally, we discuss the differences in doping dependence between direct band-to-band tunneling and PAT current. Published under license by AIP Publishing. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000455350200021 | Publication Date | 2019-01-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 2 | Open Access | |
| Notes | ; This work was supported by Imec's Industrial Affiliation Program. ; | Approved | Most recent IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:156735 | Serial | 5224 | ||
| Permanent link to this record | |||||
| Author | Milovanović, S.P.; Covaci, L.; Peeters, F.M. | ||||
| Title | Strain fields in graphene induced by nanopillar mesh | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 8 | Pages | 082534 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The mechanical and electronic properties of a graphene membrane placed on top of a triangular superlattice of nanopillars are investigated. We use molecular dynamics simulations to access the deformation fields and the tight-binding approaches to calculate the electronic properties. Ripples form in the graphene layer that span across the unit cell, connecting neighboring pillars, in agreement with recent experiments. We find that the resulting pseudo-magnetic field (PMF) varies strongly across the unit cell. We investigate the dependence of PMF on unit cell boundary conditions, height of the pillars, and the strength of the van der Waals interaction between graphene and the substrate. We find direct correspondence with typical experiments on pillars, showing intrinsic “slack” in the graphene membrane. PMF values are confirmed by the local density of states calculations performed at different positions of the unit cell showing pseudo-Landau levels with varying spacings. Our findings regarding the relaxed membrane configuration and the induced strains are transferable to other flexible 2D membranes. | ||||
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| Language | Wos | 000460033800038 | Publication Date | 2019-01-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 9 | Open Access | |
| Notes | ; S.P.M. is supported by the Flemish Science Foundation (FWO). ; | Approved | Most recent IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:158605 | Serial | 5231 | ||
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| Author | Gu, J.-G.; Zhang, Y.; Gao, M.-X.; Wang, H.-Y.; Zhang, Q.-Z.; Yi, L.; Jiang, W. | ||||
| Title | Enhancement of surface discharge in catalyst pores in dielectric barrier discharges | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 15 | Pages | 153303 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The generation of high-density plasmas on the surface of porous catalysts is very important for plasma catalysis, as it determines the active surface of the catalyst that is available for the reaction. In this work, we investigate the mechanism of surface and volume plasma streamer formation and propagation near micro-sized pores in dielectric barrier discharges operating in air at atmospheric pressure. A two-dimensional particle-in-cell/ Monte Carlo collision model is used to model the individual kinetic behavior of plasma species. Our calculations indicate that the surface discharge is enhanced on the surface of the catalyst pores compared with the microdischarge inside the catalyst pores. The reason is that the surface ionization wave induces surface charging along the catalyst pore sidewalls, leading to a strong electric field along the pore sidewalls, which in turn further enhances the surface discharge. Therefore, highly concentrated reactive species occur on the surfaces of the catalyst pores, indicating high-density plasmas on the surface of porous catalysts. Indeed, the maximum electron impact excitation and ionization rates occur on the pore surface, indicating the more pronounced production of excited state and electron-ion pairs on the pore surface than inside the pore, which may profoundly affect the plasma catalytic process. Published under license by AIP Publishing. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000465441200022 | Publication Date | 2019-04-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 4 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:160397 | Serial | 5273 | ||
| Permanent link to this record | |||||
| Author | Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Loo, R.; Vandervorst, W. | ||||
| Title | Evolution of phosphorus-vacancy clusters in epitaxial germanium | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 2 | Pages | 025701 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The E centers (dopant-vacancy pairs) play a significant role in dopant deactivation in semiconductors. In order to gain insight into dopant-defect interactions during epitaxial growth of in situ phosphorus doped Ge, positron annihilation spectroscopy, which is sensitive to open-volume defects, was performed on Ge layers grown by chemical vapor deposition with different concentrations of phosphorus (similar to 1 x 10(18)-1 x 10(20) cm(-3)). Experimental results supported by first-principles calculations based on the two component density-functional theory gave evidence for the existence of mono-vacancies decorated by several phosphorus atoms as the dominant defect type in the epitaxial Ge. The concentration of vacancies increases with the amount of P-doping. The number of P atoms around the vacancy also increases, depending on the P concentration. The evolution of P-n-V clusters in Ge contributes significantly to the dopant deactivation. Published under license by AIP Publishing. | ||||
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| Language | Wos | 000455922100057 | Publication Date | 2019-01-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:156722 | Serial | 5274 | ||
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| Author | Piorra, A.; Hrkac, V.; Wolff, N.; Zamponi, C.; Duppel, V.; Hadermann, J.; Kienle, L.; Quandt, E. | ||||
| Title | (Ba0.85Ca0.15)(Ti0.9Zr0.1)O3 thin films prepared by PLD : relaxor properties and complex microstructure | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 24 | Pages | 244103 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Ferroelectric lead-free thin films of the composition (Ba0.85Ca0.15)(Ti0.9Zr0.1)O-3 (BCZT) were deposited by pulsed laser deposition on Pt/TiO2/SiO2/Si substrates using a ceramic BCZT target prepared by a conventional solid state reaction. The target material itself shows a piezoelectric coefficient of d(33)=640pm/V. The (111) textured thin films possess a thickness of up to 1.1 mu m and exhibit a clamped piezoelectric response f of up to 190pm/V, a dielectric coefficient of (r)=2000 at room temperature, and a pronounced relaxor behavior. As indicated by transmission electron microscopy, the thin films are composed of longitudinal micrometersized columns with similar to 100nm lateral dimension that are separated at twin- and antiphase boundaries. The superposition phenomena according to this columnar growth were simulated based on suitable supercells. The major structural component is described as a tetragonal distorted variant of the perovskite parent type; however, frequently coherently intergrown nanodomains were observed indicating a much more complex structure that is characterized by a 7-layer modulation along the growth direction of the films. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000474439600002 | Publication Date | 2019-06-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | ||
| Notes | ; The authors want to thank Dr. Martina Luysberg and Dr. Lothar Houben from the Ernst Ruska Centre in Julich for discussion and CS-corrected microscopy. Funding of this work via the DFG (No. CRC1261) “Magnetoelectric Sensors: From Composite Materials to Biomagnetic Diagnostics” and the PAK902 is gratefully acknowledged. ; | Approved | Most recent IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:161310 | Serial | 5399 | ||
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| Author | Chen, Q.; Li, L.L.; Peeters, F.M. | ||||
| Title | Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 24 | Pages | 244303 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000474439600026 | Publication Date | 2019-06-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 11 | Open Access | |
| Notes | ; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ; | Approved | Most recent IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:161309 | Serial | 5417 | ||
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| Author | Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Porret, C.; Loo, R.; Vandervorst, W. | ||||
| Title | Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume |
125 | Issue | 22 | Pages | 225703 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000471698600044 | Publication Date | 2019-06-10 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 1 | Open Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:161333 | Serial | 6300 | ||
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| Author | Bal, K.M.; Neyts, E.C. | ||||
| Title | Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume |
123 | Issue | 10 | Pages | 6141-6147 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Optimization of catalytic materials for a given application is greatly constrained by linear scaling relations. Recently, however, it has been demonstrated that it is possible to reversibly modulate the chemisorption of molecules on nanomaterials by charging (i.e., injection or removal of electrons) and hence reversibly and selectively modify catalytic activity beyond structure−activity correlations. The fundamental physical relation between the properties of the material, the charging process, and the chemisorption energy, however, remains unclear, and a systematic exploration and optimization of charge-switchable sorbent materials is not yet possible. Using hybrid DFT calculations of CO2 chemisorption on hexagonal boron nitride nanosheets with several types of defects and dopants, we here reveal the existence of fundamental correlations between the electron affinity of a material and charge-induced chemisorption, show how defect engineering can be used to modulate the strength and efficiency of the adsorption process, and demonstrate that excess electrons stabilize many topological defects. We then show how these insights could be exploited in the development of new electrocatalytic materials and the synthesis of doped nanomaterials. Moreover, we demonstrate that calculated chemical properties of charged materials are highly sensitive to the employed computational methodology because of the self-interaction error, which underlines the theoretical challenge posed by such systems. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000461537400035 | Publication Date | 2019-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 5 | Open Access | Not_Open_Access: Available from 21.02.2020 |
| Notes | Fonds Wetenschappelijk Onderzoek, 11V8915N ; | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:158117 | Serial | 5160 | ||
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| Author | Heijkers, S.; Martini, L.M.; Dilecce, G.; Tosi, P.; Bogaerts, A. | ||||
| Title | Nanosecond Pulsed Discharge for CO2Conversion: Kinetic Modeling To Elucidate the Chemistry and Improve the Performance | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume |
123 | Issue | 19 | Pages | 12104-12116 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We study the mechanisms of CO2 conversion in a nanosecond repetitively pulsed (NRP) discharge, by means of a chemical kinetics model. The calculated conversions and energy efficiencies are in reasonable agreement with experimental results over a wide range of specific energy input values, and the same applies to the evolution of gas temperature and CO2 conversion as a function of time in the afterglow, indicating that our model provides a realistic picture of the underlying mechanisms in the NRP discharge and can be used to identify its limitations and thus to suggest further improvements. Our model predicts that vibrational excitation is very important in the NRP discharge, explaining why this type of plasma yields energy-efficient CO2 conversion. A significant part of the CO2 dissociation occurs by electronic excitation from the lower vibrational levels toward repulsive electronic states, thus resulting in dissociation. However, vibration−translation (VT) relaxation (depopulating the higher vibrational levels) and CO + O recombination (CO + O + M → CO2 + M), as well as mixing of the converted gas with fresh gas entering the plasma in between the pulses, are limiting factors for the conversion and energy efficiency. Our model predicts that extra cooling, slowing down the rate of VT relaxation and of the above recombination reaction, thus enhancing the contribution of the highest vibrational levels to the overall CO2 dissociation, can further improve the performance of the NRP discharge for energy-efficient CO2 conversion. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000468368800009 | Publication Date | 2019-05-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 4 | Open Access | Not_Open_Access: Available from 26.04.2020 |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; The authors acknowledge financial support from the Fund for Scientific Research, Flanders (FWO; Grant no. G.0383.16N). | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @UA @ admin @ c:irua:159976 | Serial | 5174 | ||
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