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Author |
Bogaerts, A.; Zhang, Q.-Z.; Zhang, Y.-R.; Van Laer, K.; Wang, W. |
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Title |
Burning questions of plasma catalysis: Answers by modeling |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Catalysis today |
Abbreviated Journal |
Catal Today |
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Volume |
337 |
Issue |
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Pages |
3-14 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma catalysis is promising for various environmental, energy and chemical synthesis applications, but the underlying mechanisms are far from understood. Modeling can help to obtain a better insight in these mechanisms. Some burning questions relate to the plasma behavior inside packed bed reactors and whether plasma can penetrate into catalyst pores. In this paper, we try to provide answers to these questions, by means of both fluid modeling and particle-in-cell/Monte Carlo collision simulations. We present a short overview of recent findings obtained in our group by means of modeling, i.e., the enhanced electric field near the contact points and the streamer propagation through the packing in packed bed reactors, as well as the plasma behavior in catalyst pores, to determine the minimum pore size in which plasma streamers can penetrate. |
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Wos |
000482179500002 |
Publication Date |
2019-04-24 |
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Series Issue |
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Edition |
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ISSN  |
0920-5861 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.636 |
Times cited |
7 |
Open Access |
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Notes |
University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc”; “CryoEtch” within Horizon2020, 657304 702604 ;We would like to thank H.-H. Kim for performing experiments to validate the modeling of streamer propagation in packed bed reactors. We acknowledge financial support from the TOP-BOF project of the University of Antwerp, the European Marie Skłodowska-Curie Individual Fellowships “GlidArc” and “CryoEtch” within Horizon2020 (Grant Nos. 657304 and 702604). |
Approved |
Most recent IF: 4.636 |
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Call Number |
PLASMANT @ plasmant @c:irua:161775 |
Serial |
5356 |
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Author |
Zankowski, S.P.; Van Hoecke, L.; Mattelaer, F.; de Raedt, M.; Richard, O.; Detavernier, C.; Vereecken, P.M. |
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Title |
Redox layer deposition of thin films of MnO2 on nanostructured substrates from aqueous solutions |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
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Volume |
31 |
Issue |
13 |
Pages |
4805-4816 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this work, we report a new method for depositing thin films of MnO2 on planar and complex nanostructured surfaces, with high precision and conformality. The method is based on repeating cycles of adsorption of an unsaturated alcohol on a surface, followed by its oxidation with aqueous KMnO4 and formation of thin, solid MnO2. The amount of manganese oxide formed in each cycle is limited by the quantity of the adsorbed alcohol; thus, the growth exhibits the self-limiting characteristics of atomic layer deposition (ALD). Contrary to the typical ALD, however, the new redox layer deposition is performed in air, at room temperature, using common chemicals and simple laboratory glassware, which greatly reduces its cost and complexity. We also demonstrate application of the method for the fabrication of a nanostructured MnO2/Ni electrode, which was not possible with thermal ALD because of the rapid decomposition of the gaseous precursor on the high surface-area substrate. Thanks to its simplicity, the conformal deposition of MnO2 can be easily upscaled and thus exploited for its numerous (electro)chemical applications. |
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Wos |
000475408400021 |
Publication Date |
2019-06-12 |
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Edition |
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ISSN |
0897-4756; 1520-5002 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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no |
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Call Number |
UA @ admin @ c:irua:161225 |
Serial |
8465 |
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Author |
Akkerman, Q.A.; Bladt, E.; Petralanda, U.; Dang, Z.; Sartori, E.; Baranov, D.; Abdelhady, A.L.; Infante, I.; Bals, S.; Manna, L. |
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Title |
Fully inorganic Ruddlesden-Popper double CI-I and triple CI-Br-I lead halide perovskite nanocrystals |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
31 |
Issue |
31 |
Pages |
2182-2190 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The vast majority of lead halide perovskite (LHP) nanocrystals (NCs) are currently based on either a single halide composition (CsPbCl3, CsPbBr3, and CsPbI3) or an alloyed mixture of bromide with either Cl- or I- [i.e., CsPb(Br:Cl)(3) or CsPb(Br:I)(3)]. In this work, we present the synthesis as well as a detailed optical and structural study of two halide alloying cases that have not previously been reported for LHP NCs: Cs2PbI2Cl2 NCs and triple halide CsPb(Cl:Br:I)(3) NCs. In the case of Cs2PbI2Cl2, we observe for the first time NCs with a fully inorganic Ruddlesden-Popper phase (RPP) crystal structure. Unlike the well-explored organic-inorganic RPP, here, the RPP formation is triggered by the size difference between the halide ions. These NCs exhibit a strong excitonic absorption, albeit with a weak photoluminescence quantum yield (PLQY). In the case of the triple halide CsPb(Cl:Br:I)(3) composition, the NCs comprise a CsPbBr2Cl perovskite crystal lattice with only a small amount of incorporated iodide, which segregates at RPP planes' interfaces within the CsPb(Cl:Br:I)(3) NCs. Supported by density functional theory calculations and postsynthetic surface treatments to enhance the PLQY, we show that the combination of iodide segregation and defective RPP interfaces are most likely linked to the strong PL quenching observed in these nanostructures. In summary, this work demonstrates the limits of halide alloying in LHP NCs because a mixture that contains halide ions of very different sizes leads to the formation of defective RPP interfaces and a severe quenching of LHP NC's optical properties. |
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Wos |
000462950400038 |
Publication Date |
2019-03-04 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
58 |
Open Access |
OpenAccess |
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Notes |
; Q.A.A. and L.M. acknowledge funding from the European Union Seventh Framework Programme under grant agreement no. 614897 (ERC Consolidator Grant “TRANS-NANO”). The work of D.B. was supported by the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement no. 794560. E.B. and S.B. acknowledge funding from the Research Foundation Flanders (G.038116N, G.03691, and funding of a postdoctoral grant to E.B.). I.I. acknowledges The Netherlands Organization of Scientific Research (NWO) for financial support through the Innovational Research Incentive (Vidi) Scheme (grant no. 723.013.002). The computational work was carried out on the Dutch national e-infrastructure with the support of the SURF Cooperative. ; |
Approved |
Most recent IF: 9.466 |
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Call Number |
UA @ admin @ c:irua:159414 |
Serial |
5250 |
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Author |
Tan, X.; Stephens, P.W.; Hendrickx, M.; Hadermann, J.; Segre, C.U.; Croft, M.; Kang, C.-J.; Deng, Z.; Lapidus, S.H.; Kim, S.W.; Jin, C.; Kotliar, G.; Greenblatt, M. |
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Title |
Tetragonal Cs1.17In0.81Cl3 : a charge-ordered indium halide perovskite derivative |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
31 |
Issue |
6 |
Pages |
1981-1989 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Polycrystalline samples of Cs1.17In0.81Cl3 were prepared by annealing a mixture of CsCl, InCl, and InCl3, stoichiometric for the targeted CsInCl3. Synchrotron powder X-ray diffraction refinement and chemical analysis by energy dispersive X-ray indicated that Cs1.17In0.81Cl3, a tetragonal distorted perovskite derivative (I4/m), is the thermodynamically stable product. The refined unit cell parameters and space group were confirmed by electron diffraction. In the tetragonal structure, In+ and In3+ are located in four different crystallographic sites, consistent with their corresponding bond lengths. In1, In2, and In3 are octahedrally coordinated, whereas In4 is at the center of a pentagonal bipyramid of Cl because of the noncooperative octahedral tilting of In4Cl6. The charged-ordered In+ and In3+ were also confirmed by X-ray absorption and Raman spectroscopy. Cs1.17In0.81Cl3 is the first example of an inorganic halide double perovskite derivative with charged-ordered In+ and In3+. Band structure and optical conductivity calculations were carried out with both generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) approach; the GGA calculations estimated the band gap and optical band gap to be 2.27 eV and 2.4 eV, respectively. The large and indirect band gap suggests that Cs1.17In0.81Cl3 is not a good candidate for photovoltaic application. |
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Wos |
000462950400017 |
Publication Date |
2019-02-19 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
; M.G. and X.T. were supported by the Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy under DOE Grant No. DE-FOA-0001276. M.G. also acknowledges support of NSF-DMR-1507252 grant. G.K. and C.-J.K. were supported by the Air Force Office of Scientific Research. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. The use of the Advanced Photon Source at the Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The works at IOPCAS were supported by NSF & MOST of China through research projects. ; |
Approved |
Most recent IF: 9.466 |
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Call Number |
UA @ admin @ c:irua:159413 |
Serial |
5262 |
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Author |
Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. |
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Title |
Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
31 |
Issue |
15 |
Pages |
5900-5908 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Solar energy plays an important role in solving serious environmental
problems and meeting the high energy demand. However, the lack of suitable
materials hinders further progress of this technology. Here, we present the largest
inorganic solar cell material search till date using density functional theory (DFT) and
machine-learning approaches. We calculated the spectroscopic limited maximum
efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097
nonmetallic materials and identified 1997 candidates with an SLME higher than 10%,
including 934 candidates with a suitable convex-hull stability and an effective carrier
mass. Screening for two-dimensional-layered cases, we found 58 potential materials
and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar
cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www.
ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
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Wos |
000480826900060 |
Publication Date |
2019-08-13 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
6 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:161814 |
Serial |
5291 |
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Author |
Ramachandran, R.K.; Filez, M.; Solano, E.; Poelman, H.; Minjauw, M.M.; Van Daele, M.; Feng, J.-Y.; La Porta, A.; Altantzis, T.; Fonda, E.; Coati, A.; Garreau, Y.; Bals, S.; Marin, G.B.; Detavernier, C.; Dendooven, J. |
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Title |
Chemical and Structural Configuration of Pt Doped Metal Oxide Thin Films Prepared by Atomic Layer Deposition |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
31 |
Issue |
31 |
Pages |
9673-9683 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
Pt doped semiconducting metal oxides and Pt metal clusters embedded in an oxide matrix are of interest for applications such as catalysis and gas sensing, energy storage and memory devices. Accurate tuning of the dopant level is crucial for adjusting the properties of these materials. Here, a novel atomic layer deposition (ALD) based method for doping Pt into In2O3 in specific, and metals in metal oxides in general, is demonstrated. This approach combines alternating exposures of Pt and In2O3 ALD processes in a single ‘supercycle’, followed by supercycle repetition leading to multilayered nanocomposites. The atomic level control of ALD and its conformal nature make the method suitable for accurate dopant control even on high surface area supports. Oxidation state, local structural environment and crystalline phase of the embedded Pt dopants were obtained by means of X-ray characterization methods and high angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). In addition, this approach allows characterization of the nucleation stages of metal ALD processes, by stacking those states multiple times in an oxide matrix. Regardless of experimental conditions, a few Pt ALD cycles leads to the formation of oxidized Pt species due to their highly dispersed nature, as proven by X-ray absorption spectroscopy (XAS). Grazing-incidence small-angle X-ray scattering (GISAXS) and highresolution scanning transmission electron microscopy, combined with energy dispersive X-ray spectroscopy (HR-STEM/EDXS) show that Pt is evenly distributed in the In2O3 metal oxide matrix without the formation of clusters. For a larger number of Pt ALD
cycles, typ. > 10, the oxidation state gradually evolves towards fully metallic, and metallic Pt clusters are obtained within the In2O3 metal oxide matrix. This work reveals how tuning of the ALD supercycle approach for Pt doping allows controlled engineering of the Pt compositional and structural configuration within a metal oxide matrix. |
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Wos |
000502418000010 |
Publication Date |
2019-11-11 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
This research was supported by the Flemish Research Foundation (FWO-Vlaanderen), the Flemish Government (Long term structural funding – Methusalem funding and Medium scale research infrastructure funding-Hercules funding), the Special Research Fund BOF of Ghent University (GOA 01G01513) and the CALIPSO Trans National Access Program funded by the European Commission in supplying financing of travel costs. We are grateful to the SIXS and SAMBA-SOLEIL staff for smoothly running the beamline facilities. J.D. and R.K.R. are postdoctoral fellows of the FWO. |
Approved |
Most recent IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:164056 |
Serial |
5380 |
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Author |
Kirkwood, N.; De Backer, A.; Altantzis, T.; Winckelmans, N.; Longo, A.; Antolinez, F.V.; Rabouw, F.T.; De Trizio, L.; Geuchies, J.J.; Mulder, J.T.; Renaud, N.; Bals, S.; Manna, L.; Houtepen, A.J. |
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Title |
Locating and controlling the Zn content in In(Zn)P quantum dots |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
32 |
Issue |
32 |
Pages |
557-565 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Zinc is routinely employed in the synthesis of InP quantum dots (QDs) to improve the photoluminescence efficiency and carrier mobility of the resulting In(Zn)P alloy nanostructures. The exact location of Zn in the final structures and the mechanism by which it enhances the optoelectronic properties of the QDs is debated. We use synchrotron X-ray absorbance spectroscopy to show that the majority of Zn in In(Zn)P QDs is located at their surface as Zn-carboxylates. However, a small amount of Zn is present inside the bulk of the QDs with the consequent contraction of their lattice, as confirmed by combining high resolution high-angle annular dark-field imaging scanning transmission electron microscopy (HAADF-STEM) with statistical parameter estimation theory. We further demonstrate that the Zn content and its incorporation into the QDs can be tuned by the ligation of commonly employed Zn carboxylate precursors: the use of highly reactive Zn-acetate leads to the formation of undesired Zn3P2 and the final nanostructures being characterized by broad optical features, whereas Zn-carboxylates with longer carbon chains lead to InP crystals with much lower zinc content and narrow optical features. These results can explain the differences between structural and optical properties of In(Zn)P samples reported across the literature, and provide a rational method to tune the amount of Zn in InP nanocrystals and to drive the incorporation of Zn either as surface Zn-carboxylate, as a substitutional dopant inside the InP crystal lattice, or even predominantly as Zn3P2. |
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Wos |
000507721600056 |
Publication Date |
2019-12-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
39 |
Open Access |
OpenAccess |
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Notes |
A.J.H. acknowledges support from the European Research Council Horizon 2020 ERC Grant Agreement No. 678004 (Doping on Demand). This research is supported by the Dutch Technology Foundation TTW, which is part of The Netherlands Organization for Scientific Research (NWO), and which is partly funded by Ministry of Economic Affairs. SB acknowledges funding from the European Research Council (grant 815128 REALNANO). The authors gratefully acknowledge funding from the Research Foundation Flanders (FWO, Belgium) through project funding G.0381.16N and a postdoctoral grant to A.D.B. AJH, LM and JM acknowledge support from the H2020 Collaborative Project TEQ (Grant No. 766900).; sygma |
Approved |
Most recent IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:165234 |
Serial |
5438 |
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Author |
Vandewalle, L.A.; Gonzalez-Quiroga, A.; Perreault, P.; Van Geem, K.M.; Marin, G.B. |
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Title |
Process intensification in a gas–solid vortex unit : computational fluid dynamics model based analysis and design |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Industrial and engineering chemistry research |
Abbreviated Journal |
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Volume |
58 |
Issue |
28 |
Pages |
12751-12765 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The process intensification abilities of gas–solid vortex units (GSVU) are very promising for gas–solid processes. By working in a centrifugal force field, much higher gas–solid slip velocities can be obtained compared to gravitational fluidized beds, resulting in a significant increase in heat and mass transfer rates. In this work, local azimuthal and radial particle velocities for an experimental GSVU are simulated using the Euler–Euler framework in OpenFOAM and compared with particle image velocimetry measurements. With the validated model, the effect of the particle diameter, number of inlet slots and reactor length on the bed hydrodynamics is assessed. Starting from 1g-Geldart-B type particles, increasing the particle diameter or density, increasing the number of inlet slots or increasing the gas injection velocity leads to an increased bed stability and uniformity. However, a trade-off has to be made since increased bed stability and uniformity lead to higher shear stresses and attrition. |
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Wos |
000476686000027 |
Publication Date |
2019-06-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0888-5885; 1520-5045 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:162122 |
Serial |
8416 |
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Author |
Bizindavyi, J.; Verhulst, A.S.; Verreck, D.; Sorée, B.; Groeseneken, G. |
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Title |
Large variation in temperature dependence of band-to-band tunneling current in tunnel devices |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
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Volume |
40 |
Issue |
11 |
Pages |
1864-1867 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The observation of a significant temperature-dependent variation in the ${I}$ – ${V}$ characteristics of tunneling devices is often interpreted as a signature of a trap-assisted-tunneling dominated current. In this letter, we use a ballistic 2D quantum-mechanical simulator, calibrated using the measured temperature-dependent ${I}$ – ${V}$ characteristics of Esaki diodes, to demonstrate that the temperature dependence of band-to-band tunneling (BTBT) current can vary significantly in both Esaki diodes and tunnel FETs. The variation of BTBT current with temperature is impacted by doping concentration, gate voltage, possible presence of a highly-doped pocket at the tunnel junction, and material. |
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Editor |
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Language |
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Wos |
000496192600040 |
Publication Date |
2019-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0741-3106 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.048 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 3.048 |
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| |
Call Number |
UA @ admin @ c:irua:164636 |
Serial |
6306 |
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| Permanent link to this record |
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Author |
Cremers, V.; Rampelberg, G.; Baert, K.; Abrahami, S.; Claes, N.; de Oliveira, T.M.; Terryn, H.; Bals, S.; Dendooven, J.; Detavernier, C. |
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Title |
Corrosion protection of Cu by atomic layer deposition |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Vac Sci Technol A |
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| |
Volume |
37 |
Issue |
37 |
Pages |
060902 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Atomic layer deposition (ALD) is a vapor phase technique that is able to deposit uniform, conformal thin films with an excellent thickness control at the atomic scale. 18 nm thick Al2O3 and TiO2 coatings were deposited conformaly and pinhole-free onto micrometer-sized Cu powder, using trimethylaluminum and tetrakis(dimethylamido)titanium(IV), respectively, as a precursor and de-ionized water as a reactant. The capability of the ALD coating to protect the Cu powder against corrosion was investigated. Therefore, the stability of the coatings was studied in solutions with different pH in the range of 0–14, and in situ raman spectroscopy was used to detect the emergence of corrosion products of Cu as an indication that the protective coating starts to fail. Both ALD coatings provide good protection at standard pH values in the range of 5–7. In general, the TiO2 coating shows a better barrier protection against corrosion than the Al2O3 coating. However, for the most extreme pH conditions, pH 0 and pH 14, the TiO2 coating starts also to degrade. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000517925800003 |
Publication Date |
2019-09-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0734-2101 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.374 |
Times cited |
7 |
Open Access |
OpenAccess |
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| |
Notes |
The authors acknowledge financial support from the Strategic Initiative Materials in Flanders (SIM, SBO-FUNC project) and the Special Research Fund BOF of Ghent University (No. GOA 01G01513). J.D. acknowledges the Research Foundation Flanders (FWO-Vlaanderen) for a postdoctoral fellowship. |
Approved |
Most recent IF: 1.374 |
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| |
Call Number |
EMAT @ emat @c:irua:162640 |
Serial |
5361 |
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| Permanent link to this record |
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Author |
Christiaens, M.E.R.; De Paepe, J.; Ilgrande, C.; De Vrieze, J.; Barys, J.; Teirlinck, P.; Meerbergen, K.; Lievens, B.; Boon, N.; Clauwaert, P.; Vlaeminck, S.E. |
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| |
Title |
Urine nitrification with a synthetic microbial community |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Systematic and applied microbiology |
Abbreviated Journal |
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| |
Volume |
42 |
Issue |
6 |
Pages |
Unsp 126021 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
During long-term extra-terrestrial missions, food is limited and waste is generated. By recycling valuable nutrients from this waste via regenerative life support systems, food can be produced in space. Astronauts' urine can, for instance, be nitrified by micro-organisms into a liquid nitrate fertilizer for plant growth in space. Due to stringent conditions in space, microbial communities need to be be defined (gnotobiotic); therefore, synthetic rather than mixed microbial communities are preferred. For urine nitrification, synthetic communities face challenges, such as from salinity, ureolysis, and organics. In this study, a synthetic microbial community containing an AOB (Nitrosomonas europaea), NOB (Nitrobacter winogradskyi), and three ureolytic heterotrophs (Pseudomonas fluorescens, Acidovorax delafieldii, and Delftia acidovorans) was compiled and evaluated for these challenges. In reactor 1, salt adaptation of the ammonium-fed AOB and NOB co-culture was possible up to 45 mS cm(-1), which resembled undiluted nitrified urine, while maintaining a 44 +/- 10 mg NH4+-N L-1 d(-1) removal rate. In reactor 2, the nitrifiers and ureolytic heterotrophs were fed with urine and achieved a 15 +/- 6 mg NO3--N L-1 d(-1) production rate for 1% and 10% synthetic and fresh real urine, respectively. Batch activity tests with this community using fresh real urine even reached 29 +/- 3 mg N L-1 d(-1). Organics removal in the reactor (69 +/- 15%) should be optimized to generate a nitrate fertilizer for future space applications. (C) 2019 Elsevier GmbH. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000494650600006 |
Publication Date |
2019-09-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0723-2020; 1618-0984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:164650 |
Serial |
8717 |
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| Permanent link to this record |
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Author |
Magnus, W.; Brosens, F. |
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Title |
Occupation numbers in a quantum canonical ensemble : a projection operator approach |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
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| |
Volume |
518 |
Issue |
518 |
Pages |
253-264 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that involve fixed particle numbers, the projector formalism was extended to grant access as well to quantum-statistical averages in condensed matter physics, such as particle densities and correlation functions. In this light, the occupation numbers of the subsequent single-particle energy eigenstates are key quantities to be examined. The goal of this paper is (1) to provide a sound extension of the projector formalism directly addressing the occupation numbers as well as the chemical potential, and (2) to demonstrate how the emerging problems related to numerical instability for fermions can be resolved to obtain the canonical statistical quantities for both fermions and bosons. (C) 2018 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000456359200021 |
Publication Date |
2018-11-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0378-4371 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.243 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.243 |
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Call Number |
UA @ admin @ c:irua:157468 |
Serial |
5223 |
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| Permanent link to this record |
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Author |
Chekol Zewdie, M.; Van Passel, S.; Cools, J.; Tenessa, D.B.; Ayele, Z.A.; Tsegaye, E.A.; Minale, A.S.; Nyssen, J. |
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Title |
Direct and indirect effect of irrigation water availability on crop revenue in northwest Ethiopia : a structural equation model |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Agricultural Water Management |
Abbreviated Journal |
Agr Water Manage |
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Volume |
220 |
Issue |
220 |
Pages |
27-35 |
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Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
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Abstract |
Development of a clear understanding of the relationship between the availability of dam-driven irrigation water and crop revenue is important in poverty reduction and food security process. As a result, large research efforts are devoted to understanding the relationship between the availability of irrigation water and crop revenue. However, earlier studies do have several limitations. For example, without considering its indirect effect, prior studies focused solely on the direct effect of availability of irrigation water on crop revue. In this study, using a structural equation model analysis, the direct and indirect effect of availability of dam-driven irrigation water on crop revenue is decomposed and quantified specifically for the Koga irrigation scheme, located in the Mecha district of Amhara region in Ethiopia. A primary data set was collected from a randomly selected sample of 450 households in the Koga irrigation scheme. More than half of the households (254) are supported by the Koga Dam irrigation water during the dry season, and the other 196 households depended only on rainfall. The results of the study showed that, in addition to its direct effect, the availability of irrigation water indirectly affected crop revenue through receptivity of the farmers to use modern farm inputs. Around 27 percent of the total effect of dam-driven irrigation water on crop revenue was mediated by farmers’ receptivity to use yield-enhancing modern farm inputs. The results of this study suggested that the availability of irrigation water is essential to improve both crop revenue and receptivity of the farmers to use modern farm inputs. This finding also drives a strategic framework that the receptivity of the farmers to use modern farm inputs is crucial for utilizing the positive effects of irrigation water availability on crop revenue. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000470941300003 |
Publication Date |
2019-04-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0378-3774 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.848 |
Times cited |
1 |
Open Access |
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Notes |
; The authors would like to thank Bahir Dar University – Institutional University Cooperation (BDU-IUC) VLIR_UOS project for providing us enough funds for the completion of this study. Special gratitude is given to Abrehet Kahassay and Kassahun Birhanu for helping us to map the study area; and to the data collectors (Hilemichael Fentahun, Etsehewot Birara, and Tsegachewu Degu) for their commitment. The authors gratefully acknowledge the Koga Irrigation Scheme office managers, Tewachewu Abebe, and his colleagues for their support during the data collection. The authors also acknowledge the farmers (respondents) for their willingness to spend time responding honestly to questions. ; |
Approved |
Most recent IF: 2.848 |
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Call Number |
UA @ admin @ c:irua:159246 |
Serial |
6182 |
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| Permanent link to this record |
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Author |
Anaf, W.; Schalm, O. |
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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 |
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Year |
2019 |
Publication |
Building and environment |
Abbreviated Journal |
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Volume |
148 |
Issue |
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Pages |
286-293 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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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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Place of Publication |
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Wos |
000457116500024 |
Publication Date |
2018-11-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0360-1323 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:157569 |
Serial |
7672 |
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| Permanent link to this record |
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Author |
Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. |
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Title |
Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Nucleic acids research |
Abbreviated Journal |
Nucleic Acids Res |
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Volume |
47 |
Issue |
13 |
Pages |
7130-7142 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000490556600047 |
Publication Date |
2019-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0305-1048 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.162 |
Times cited |
1 |
Open Access |
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Notes |
European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. |
Approved |
Most recent IF: 10.162 |
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Call Number |
PLASMANT @ plasmant @c:irua:162105 |
Serial |
5359 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Mortazavic, B.; Shayesteh, S.F. |
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Title |
Band gap and magnetism engineering in Dirac half-metallic Na2C nanosheet via layer thickness, strain and point defects |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
J Magn Magn Mater |
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Volume |
491 |
Issue |
491 |
Pages |
165565 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Na2C is a novel two-dimensional material with Dirac Half-metal (DHM) characteristic, exhibiting a combination of single-spin massless Dirac fermions and half-semimetal. In this paper based on the first-principles calculations, we studied the mechanical, electronic, magnetic and optical properties of Na2C nanosheet. The elastic modulus of Na2C was measured to 18.5 N/m and isotropic, whereas it shows anisotropic tensile strengths of 2.85 and 2.04 N/m, for the loading along the zigzag and armchair directions, respectively. We found that Na2C, is a DHM with band gap of 0.7 eV in the up-spin channel and has 2 mu(B) magnetic moment per unit cell. In addition, we investigated the effects of number of atomic layers (thickness), electric field and strain on the possibility of further tuning of the electronic and magnetic properties of Na2C. Our calculations show that by increasing the number of layers from monolayer to bulk, a transition from DHM to ferromagnetic metal occurs with a high magnetic moments in the range of 16-30 mu(B). With applying an electric field on the Na2C bilayer (within the ferromagnetic and anti-ferromagnetic orders), energy band gap is slightly increased. In addition our results indicate that the electronic structure can be significantly modified by applying the mechanical straining. In this regard, under the biaxial strain (from 0% to – 8%) or large uniaxial strains (> – 6%), we observed the DHM to ferromagnetic-metal transition. Moreover, vacancy defects and atom substitutions can also effect the electronic and magnetic properties of Na2C nanosheet. Defective Na2C with single and double vacancies, was found to show the metallic response. With various atom substitutions this nanosheet exhibits; ferromagnetic-metal (Si and Be) with 5.2 and 3 mu(B); dilute-magnetic semiconductor (B and N) with 3 and 7 mu(B) magnetic moments, respectively. In the case of B or N atoms replacing the native C atom, the down-spin channel yields about 1 eV band gap. Interestingly, replacing the Na atoms in the native Na2C lattice with the Li can result in the formation of magnetic topological insulator phase with nontrivial band gap in the down-spin channel (25 meV and 0.15 eV) and up-spin channel (0.75 eV), in addition exhibit 8 mu(B) magnetic moment in the ground state. |
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Corporate Author |
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Place of Publication |
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Wos |
000486396100010 |
Publication Date |
2019-07-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.63 |
Times cited |
13 |
Open Access |
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Notes |
; B. M. appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). We acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:163697 |
Serial |
5408 |
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Author |
van den Bos, K.H.W.; Janssens, L.; De Backer, A.; Nellist, P.D.; Van Aert, S. |
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Title |
The atomic lensing model: new opportunities for atom-by-atom metrology of heterogeneous nanomaterials |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
203 |
Issue |
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Pages |
155 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The atomic lensing model has been proposed as a promising method facilitating atom-counting in heterogeneous nanocrystals [1]. Here, image simulations will validate the model, which describes dynamical diffraction as a superposition of individual atoms focussing the incident electrons. It will be demonstrated that the model is reliable in the annular dark field regime for crystals having columns containing dozens of atoms. By using the principles of statistical detection theory, it will be shown that this model gives new opportunities for detecting compositional differences. |
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Place of Publication |
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Wos |
000465021000020 |
Publication Date |
2018-12-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.843 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0369.15N, G.0502.18N and WO.010.16N), and by personal grants to K.H.W. van den Bos and A. De Backer. This project has received funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (grant agreement No. 770887). |
Approved |
Most recent IF: 2.843 |
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Call Number |
EMAT @ emat @UA @ admin @ c:irua:155721 |
Serial |
5074 |
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Author |
Fatermans, J.; Van Aert, S.; den Dekker, A.J. |
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Title |
The maximum a posteriori probability rule for atom column detection from HAADF STEM images |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
201 |
Issue |
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Pages |
81-91 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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Abstract |
Recently, the maximum a posteriori (MAP) probability rule has been proposed as an objective and quantitative method to detect atom columns and even single atoms from high-resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images. The method combines statistical parameter estimation and model-order selection using a Bayesian framework and has been shown to be especially useful for the analysis of the structure of beam-sensitive nanomaterials. In order to avoid beam damage, images of such materials are usually acquired using a limited incoming electron dose resulting in a low contrast-to-noise ratio (CNR) which makes visual inspection unreliable. This creates a need for an objective and quantitative approach. The present paper describes the methodology of the MAP probability rule, gives its step-by-step derivation and discusses its algorithmic implementation for atom column detection. In addition, simulation results are presented showing that the performance of the MAP probability rule to detect the correct number of atomic columns from HAADF STEM images is superior to that of other model-order selection criteria, including the Akaike Information Criterion (AIC) and the Bayesian Information Criterion (BIC). Moreover, the MAP probability rule is used as a tool to evaluate the relation between STEM image quality measures and atom detectability resulting in the introduction of the so-called integrated CNR (ICNR) as a new image quality measure that better correlates with atom detectability than conventional measures such as signal-to-noise ratio (SNR) and CNR. |
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Place of Publication |
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Wos |
000466343800009 |
Publication Date |
2019-02-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
|
| |
ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.843 |
Times cited |
1 |
Open Access |
OpenAccess |
|
| |
Notes |
The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (No. W.O.010.16N, No. G.0368.15N, No. G.0502.18N). This project has received funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme (Grant Agreement No. 770887). |
Approved |
Most recent IF: 2.843 |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:157176 |
Serial |
5153 |
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| Permanent link to this record |
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| |
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Author |
Müller-Caspary, K.; Krause, F.F.; Winkler, F.; Béché, A.; Verbeeck, J.; Van Aert, S.; Rosenauer, A. |
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| |
Title |
Comparison of first moment STEM with conventional differential phase contrast and the dependence on electron dose |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
|
| |
Volume |
203 |
Issue |
203 |
Pages |
95-104 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
This study addresses the comparison of scanning transmission electron microscopy (STEM) measurements of momentum transfers using the first moment approach and the established method that uses segmented annular detectors. Using an ultrafast pixelated detector to acquire four-dimensional, momentum-resolved STEM signals, both the first moment calculation and the calculation of the differential phase contrast (DPC) signals are done for the same experimental data. In particular, we investigate the ability to correct the segment-based signal to yield a suitable approximation of the first moment for cases beyond the weak phase object approximation. It is found that the measurement of momentum transfers using segmented detectors can approach the first moment measurement as close as 0.13 h/nm in terms of a root mean square (rms) difference in 10 nm thick SrTiO3 for a detector with 16 segments. This amounts to 35% of the rms of the momentum transfers. In addition, we present a statistical analysis of the precision of first moment STEM as a function of dose. For typical experimental settings with recent hardware such as a Medipix3 Merlin camera attached to a probe-corrected STEM, we find that the precision of the measurement of momentum transfers stagnates above certain doses. This means that other instabilities such as specimen drift or scan noise have to be taken into account seriously for measurements that target, e.g., the detection of bonding effects in the charge density. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000465021000013 |
Publication Date |
2018-12-30 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.843 |
Times cited |
25 |
Open Access |
OpenAccess |
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| |
Notes |
; The direct electron detector (Medipix3 Merlin) was funded by the Hercules fund from the Flemish Government. K. Muller-Caspary acknowledges funding from the Initiative and Network Fund of the Helmholtz Association within the framework of the Helmholtz Young Investigator Group moreSTEM (VH-NG-1317) at Forschungszentrum Julich, Germany. F. F. Krause acknowledges funding from the Central Research Development Fund of the University of Bremen, Germany. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant Agreement No. 770887). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) and the Research Fund of the University of Antwerp. ; |
Approved |
Most recent IF: 2.843 |
|
| |
Call Number |
UA @ admin @ c:irua:160213 |
Serial |
5242 |
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| Permanent link to this record |
| |
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| |
|
Author |
Susi, T.; Madsen, J.; Ludacka, U.; Mortensen, J.J.; Pennycook, T.J.; Lee, Z.; Kotakoski, J.; Kaiser, U.; Meyer, J.C. |
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| |
Title |
Efficient first principles simulation of electron scattering factors for transmission electron microscopy |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
|
| |
Volume |
197 |
Issue |
197 |
Pages |
16-22 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These typically use the independent atom approximation that neglects bonding effects, which may, however, be measurable and of physical interest. Since all electrons and the nuclear cores contribute to the scattering potential, simulations that go beyond this approximation have relied on computationally highly demanding all-electron calculations. Here, we describe a new method to generate ab initio electrostatic potentials when describing the core electrons by projector functions. Combined with an interface to quantitative image simulations, this implementation enables an easy and fast means to model electron scattering. We compare simulated transmission electron microscopy images and diffraction patterns to experimental data, showing an accuracy equivalent to earlier all-electron calculations at a much lower computational cost. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000456311700003 |
Publication Date |
2018-11-12 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.843 |
Times cited |
3 |
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: 2.843 |
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| |
Call Number |
UA @ admin @ c:irua:165938 |
Serial |
6296 |
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| Permanent link to this record |
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Author |
Pennycook, T.J.; Martinez, G.T.; Nellist, P.D.; Meyer, J.C. |
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| |
Title |
High dose efficiency atomic resolution imaging via electron ptychography |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
|
| |
Volume |
196 |
Issue |
196 |
Pages |
131-135 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Radiation damage places a fundamental limitation on the ability of microscopy to resolve many types of materials at high resolution. Here we evaluate the dose efficiency of phase contrast imaging with electron ptychography. The method is found to be far more resilient to temporal incoherence than conventional and spherical aberration optimized phase contrast imaging, resulting in significantly greater clarity at a given dose. This robustness is explained by the presence of achromatic lines in the four dimensional ptychographic dataset. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000451180800018 |
Publication Date |
2018-10-18 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.843 |
Times cited |
1 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.843 |
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| |
Call Number |
UA @ admin @ c:irua:165939 |
Serial |
6301 |
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| Permanent link to this record |
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Author |
Leuthner, G.T.; Hummel, S.; Mangler, C.; Pennycook, T.J.; Susi, T.; Meyer, J.C.; Kotakoski, J. |
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Title |
Scanning transmission electron microscopy under controlled low-pressure atmospheres |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
|
| |
Volume |
203 |
Issue |
203 |
Pages |
76-81 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Transmission electron microscopy (TEM) is carried out in vacuum to minimize the interaction of the imaging electrons with gas molecules while passing through the microscope column. Nevertheless, in typical devices, the pressure remains at 10(-7) mbar or above, providing a large number of gas molecules for the electron beam to crack, which can lead to structural changes in the sample. Here, we describe experiments carried out in a modified scanning TEM (STEM) instrument, based on the Nion UltraSTEM 100. In this instrument, the base pressure at the sample is around 2 x 10(-10 )mbar, and can be varied up to 10(-6) mbar through introduction of gases directly into the objective area while maintaining atomic resolution imaging conditions. We show that air leaked into the microscope column during the experiment is efficient in cleaning graphene samples from contamination, but ineffective in damaging the pristine lattice. Our experiments also show that exposure to O(2 )and H2O lead to a similar result, oxygen providing an etching effect nearly twice as efficient as water, presumably due to the two 0 atoms per molecule. H(2 )and N-2 environments have no influence on etching. These results show that the residual gas environment in typical TEM instruments can have a large influence on the observations, and show that chemical etching of carbon-based structures can be effectively carried out with oxygen. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000465021000010 |
Publication Date |
2019-02-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.843 |
Times cited |
4 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.843 |
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| |
Call Number |
UA @ admin @ c:irua:165937 |
Serial |
6321 |
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| Permanent link to this record |
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Author |
Wardenier, N.; Vanraes, P.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C. |
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Title |
Removal of micropollutants from water in a continuous-flow electrical discharge reactor |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of hazardous materials |
Abbreviated Journal |
J Hazard Mater |
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| |
Volume |
362 |
Issue |
362 |
Pages |
238-245 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The emergence of micropollutants into our aquatic resources is regarded as an issue of increasing environmental concern. To protect the aquatic environment against further contamination with micropollutants, treatment with advanced oxidation processes (AOPs) is put forward as a promising technique. In this work, an innovative AOP based on electrical discharges in a continuous-flow pulsed dielectric barrier discharge (DBD) reactor with falling water film over activated carbon textile is examined for its potential application in water treatment. The effect of various operational parameters including feed gas type, gas flow rate, water flow rate and power on removal and energy efficiency has been studied. To this end, a synthetic micropollutant mixture containing five pesticides (atrazine, alachlor, diuron, dichlorvos and pentachlorophenol), two pharmaceuticals (carbamazepine and 1,7-alpha-ethinylestradiol), and 1 plasticizer (bisphenol A) is used. While working under optimal conditions, energy consumption was situated in the range 2.42-4.25 kW h/m(3), which is about two times lower than the economically viable energy cost of AOPs (5 kW h/m(3)). Hence, the application of non-thermal plasma could be regarded as a promising alternative AOP for (industrial) wastewater remediation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000449127500027 |
Publication Date |
2018-08-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0304-3894 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.065 |
Times cited |
13 |
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 6.065 |
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Call Number |
UA @ admin @ c:irua:155358 |
Serial |
5279 |
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| Permanent link to this record |
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Author |
Quaglia, G.; Joris, I.; Broekx, S.; Desmet, N.; Koopmans, K.; Vandaele, K.; Seuntjens, P. |
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Title |
A spatial approach to identify priority areas for pesticide pollution mitigation |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of environmental management |
Abbreviated Journal |
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| |
Volume |
246 |
Issue |
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Pages |
583-593 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Identifying priority areas is an essential step in developing management strategies to reduce pesticide loads in surface water. A spatially explicit model-based approach was developed to detect priority areas for diffuse pesticide pollution at catchment scale. The method uses available datasets and considers different pesticide pathways in the environment post-application. The approach was applied in a catchment area in SE Flanders (Belgium) as a case study. Calculated risk areas were obtained using detailed landscape data and combining pesticide emissions and hydrological connectivity. The risk areas obtained were further compared with an alternative observation-based method, developed specifically for this study site that includes long-term field observations and local expert knowledge. Both methods equally classified 50% of the areas. The impact of crop rotation on the calculated risk was analysed. High-risk areas were identified and added to a cumulative map over all five years to evaluate temporal variations. The model-based approach was used for the initial identification of risk areas at the study site. The tool helps to prioritise zones and detect particular fields to target landscape mitigation measures to reduce diffuse pesticide pollution reaching surface water bodies. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000482246700058 |
Publication Date |
2019-06-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0301-4797 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
|
Approved |
no |
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Call Number |
UA @ admin @ c:irua:162789 |
Serial |
7398 |
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| Permanent link to this record |
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Author |
Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M. |
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Title |
Molecular dynamics simulations of mechanical stress on oxidized membranes |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Biophysical chemistry |
Abbreviated Journal |
Biophys Chem |
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| |
Volume |
254 |
Issue |
|
Pages |
106266 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Biomembranes are under constant attack of free radicals that may lead to lipid oxidation in conditions of oxidative stress. The products generated during lipid oxidation are responsible for structural and dynamical changes which may jeopardize the membrane function. For instance, the local rearrangements of oxidized lipid molecules may induce membrane rupture. In this study, we investigated the effects of mechanical stress on oxidized phospholipid bilayers (PLBs). Model bilayers were stretched until pore formation (or poration) using nonequilibrium molecular dynamics simulations. We studied single-component homogeneous membranes composed of lipid oxidation products, as well as two-component heterogeneous membranes with coexisting native and oxidized domains. In homogeneous membranes, the oxidation products with —OH and —OOH groups reduced the areal strain required for pore formation, whereas the oxidation product with ]O group behaved similarly to the native membrane. In heterogeneous membranes composed of oxidized and non-oxidized domains, we tested the hypothesis according to which poration may be facilitated at the domain interface region. However, results were inconclusive due to their large statistical variance and sensitivity to simulation setup parameters. We pointed out important technical issues that need to be considered in future simulations of mechanically-induced poration of heterogeneous membranes. This research is of interest for photodynamic therapy and plasma medicine, because ruptured and intact plasma membranes are experimentally considered hallmarks of necrotic and apoptotic cell death. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000502890900015 |
Publication Date |
2019-09-13 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0301-4622 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.402 |
Times cited |
|
Open Access |
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| |
Notes |
São Paulo Research Foundation, 2012/50680-5 ; National Counsel of Technological and Scientific Development, 459270/2014-1 ; We are thankful for the financial support received from the São Paulo Research Foundation (FAPESP) (grant no. 2012/50680-5) and from the National Counsel of Technological and Scientific Development (CNPq) (grant no. 459270/2014-1). MCO acknowledges UFABC for the Master's scholarship granted. |
Approved |
Most recent IF: 2.402 |
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Call Number |
PLASMANT @ plasmant @c:irua:163477 |
Serial |
5374 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. |
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Title |
Adsorption of molecules on C3N nanosheet : a first-principles calculations |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
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| |
Volume |
526 |
Issue |
526 |
Pages |
110442 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000481606000006 |
Publication Date |
2019-07-09 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0301-0104 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.767 |
Times cited |
52 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.767 |
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Call Number |
UA @ admin @ c:irua:161779 |
Serial |
5405 |
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| Permanent link to this record |
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Author |
Mourdikoudis, S.; Montes-Garcia, V.; Rodal-Cedeira, S.; Winckelmans, N.; Perez-Juste, I.; Wu, H.; Bals, S.; Perez-Juste, J.; Pastoriza-Santos, I. |
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Title |
Highly porous palladium nanodendrites : wet-chemical synthesis, electron tomography and catalytic activity |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
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| |
Volume |
48 |
Issue |
48 |
Pages |
3758-3767 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A simple procedure to obtain highly porous hydrophilic palladium nanodendrites in one-step is described. The synthetic strategy is based on the thermal reduction of a Pd precursor in the presence of a positively charged polyelectrolyte such as polyethylenimine (PEI). Advanced electron microscopy techniques combined with X-ray diffraction (XRD), thermogravimetry and BET analysis demonstrate the polycrystalline nature of the nanodendrites as well as their high porosity and active surface area, facilitating a better understanding of their unique morphology. Besides, catalytic studies performed using Raman scattering and UV-Vis spectroscopies revealed that the nanodendrites exhibit a superior performance as recyclable catalysts towards hydrogenation reaction compared to other noble metal nanoparticles. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000461088700027 |
Publication Date |
2019-02-18 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
23 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by the Ministerio de Economia y Competitividad (MINECO, Spain) under the Grant MAT2016-77809-R, Xunta de Galicia (GRC ED431C 2016-048 and Centro Singular de Investigacion de Galicia (ED431G/02)) and Fundacion Ramon Areces (SERSforSafety). S. M. acknowledges funding from the General Secretariat for Research and Technology in Greece (Project PE4 (1546)). S. B. and N. W. acknowledge financial support by the European Research Council (ERC Starting Grant #335078-COLOURATOMS). We thank the EPSRC CNIE Research Facility (EPSRC Award, EP/K038656/1) at the University College London for the collection of the BET data. Authors thank J. Millos for the XRD measurements. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:158530 |
Serial |
5251 |
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| Permanent link to this record |
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Author |
Sui, Y.; Vlaeminck, S.E. |
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Title |
Effects of salinity, pH and growth phase on the protein productivity by Dunaliella salina |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of chemical technology and biotechnology |
Abbreviated Journal |
|
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| |
Volume |
94 |
Issue |
4 |
Pages |
1032-1040 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
BACKGROUND Microalgae have long been adopted for use as human food, animal feed and high‐value products. For carotenogenesis, Dunaliella salina is one of the most studied microalgae, yet its protein synthesis has been limitedly reported. In this study, D. salina was cultivated at different NaCl and pH levels to optimize its protein productivity. RESULTS The biomass protein content followed an increasedecrease pattern throughout the growth phases, with a maximum in the exponential phase (6080% over ash‐free dry weight). Adversely, the biomass pigment contents were at relatively stable levels (around 0.5% carotenoids, 1.3% chlorophyll a and 0.5% chlorophyll b over ash‐free dry weight). Among the tested conditions (13 mol L−1 salinity, pH 7.59.5), the highest protein productivity (43.5 mg L−1 day−1) was achieved at 2 mol L−1 salinity and pH 7.5 during the exponential phase, which surpassed others by 1697%. Additionally, table salts were tested to be equivalent and cost‐efficient salt sources for the growth medium. CONCLUSION This study highlighted the suitability of D. salina as a protein source, providing guidelines for 70% cheaper medium formulation in the lab and for maximum protein productivity at larger scale. |
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000461237300004 |
Publication Date |
2018-10-16 |
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0268-2575; 1097-4660 |
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UA library record; WoS full record; WoS citing articles |
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Call Number |
UA @ admin @ c:irua:157955 |
Serial |
7849 |
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Yang, Z.; Zhu, W.; Yu, D.; Bo, Y.; Li, J. |
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Enhanced carbon and nitrogen removal performance of simultaneous anammox and denitrification (SAD) with mannitol addition treating saline wastewater |
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A1 Journal article |
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2019 |
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Journal of chemical technology and biotechnology |
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94 |
Issue |
2 |
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377-388 |
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A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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BACKGROUND Simultaneous anammox and denitrification (SAD) can remove carbon and nitrogen. However, its performance is suppressed under saline surroundings. In this work, mannitol was used to enhance a SAD process treating saline wastewater. RESULTS The optimum carbon and nitrogen removal was achieved at 0.2 mmol L-1 mannitol, during which ammonium removal efficiency (ARE), nitrite removal efficiency (NRE) and chemical oxygen demand (COD) removal efficiency were 96.95%, 93.70% and 90.05%, respectively. The maximum ammonium removal rate (ARR), nitrite removal rate (NRR) and the specific anammox activity (SAA) were increased by 25.49%, 55.84% and 33.83% with optimum addition (0.2 mmol L-1 mannitol) respectively. The diameter of sludge was enlarged with the addition of mannitol (<= 0.2 mmol L-1). The Tseng-Wayman model was more suitable to simulate the whole SAD process. The modified logistic model, the modified Boltzman model and the modified Gompertz model were all appropriate to describe nitrogen removal in a typical cycle with the addition of mannitol. CONCLUSION Mannitol was effective in enhancing a SAD process treating saline wastewater, and maximum nitrogen removal was achieved at mannitol = 0.2 mmol L-1. The Tseng-Wayman model satisfactorily predicted the whole SAD process treating saline wastewater with mannitol addition. (c) 2018 Society of Chemical Industry |
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000455262100004 |
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2018-07-26 |
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0268-2575; 1097-4660 |
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UA library record; WoS full record; WoS citing articles |
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UA @ admin @ c:irua:156712 |
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7911 |
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Prabhakara, V.; Jannis, D.; Béché, A.; Bender, H.; Verbeeck, J. |
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Strain measurement in semiconductor FinFET devices using a novel moiré demodulation technique |
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A1 Journal article |
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2019 |
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Semiconductor science and technology |
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Semicond Sci Tech |
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A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Moiré fringes are used throughout a wide variety of applications in physics and
engineering to bring out small variations in an underlying lattice by comparing with another reference lattice. This method was recently demonstrated in Scanning Transmission Electron Microscopy imaging to provide local strain measurement in crystals by comparing the crystal lattice with the scanning raster that then serves as the reference. The images obtained in this way contain a beating fringe pattern with a local period that represents the deviation of the lattice from the reference. In order to obtain the actual strain value, a region containing a full period of the fringe is required, which results in a compromise between strain sensitivity and spatial resolution. In this paper we propose an advanced setup making use of an optimised scanning pattern and a novel phase stepping demodulation scheme. We demonstrate the novel method on a series of 16 nm Si-Ge semiconductor FinFET devices in which strain plays a crucial role in modulating the charge carrier mobility. The obtained results are compared with both Nano-beam diffraction and the recently proposed Bessel beam diffraction technique. The setup provides a much improved spatial resolution over conventional moiré imaging in STEM while at the same time being fast and requiring no specialised diffraction camera as opposed to the diffraction techniques we compare to. |
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000537721200002 |
Publication Date |
2019-11-29 |
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ISSN |
0268-1242 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.305 |
Times cited |
8 |
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Notes |
The Qu-Ant-EM microscope and the direct electron detector used in the diffraction experiments was partly funded by the Hercules fund from the Flemish Government. This project has received funding from the GOA project “Solarpaint” of the University of Antwerp. We would also like to thank Dr. Thomas Nuytten and Prof. Dr. Wilfried Vandervorst from IMEC, Leuven for their continuous support and collaboration with the project. |
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Most recent IF: 2.305 |
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EMAT @ emat @c:irua:165794 |
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5445 |
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