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| Author | Vermeiren, V.; Bogaerts, A. | ||||
| Title | Improving the Energy Efficiency of CO2Conversion in Nonequilibrium Plasmas through Pulsing | Type | A1 Journal article | ||
| Year | 2019 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | J Phys Chem C |
| Volume | 123 | Issue | 29 | Pages | 17650-17665 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Nonequilibrium plasmas offer a pathway for energy-efficient CO2 conversion through vibrationally induced dissociation. However, the efficiency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the effect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Specifically, we show that higher energy efficiencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy efficiencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy efficiencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can significantly improve the energy efficiency at low reduced electric fields (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6). | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000477785000003 | Publication Date  |
2019-07-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | 1 | Open Access | |
| Notes | Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions. | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:161621 | Serial | 5289 | ||
| Permanent link to this record | |||||
| Author | Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. | ||||
| 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 |
| Volume | 47 | Issue | 13 | Pages | 7130-7142 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000490556600047 | Publication Date |
2019-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0305-1048 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.162 | Times cited | 1 | Open Access | |
| Notes | European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. | Approved | Most recent IF: 10.162 | ||
| Call Number | PLASMANT @ plasmant @c:irua:162105 | Serial | 5359 | ||
| Permanent link to this record | |||||
| Author | Bouwmeester, R.L.; de Hond, K.; Gauquelin, N.; Verbeeck, J.; Koster, G.; Brinkman, A. | ||||
| Title | Stabilization of the Perovskite Phase in the Y-Bi-O System By Using a BaBiO3 Buffer Layer | Type | A1 Journal Article | ||
| Year | 2019 | Publication | Physica Status Solidi-Rapid Research Letters | Abbreviated Journal | Phys Status Solidi-R |
| Volume | 13 | Issue | 7 | Pages | 1970028 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | A topological insulating phase has theoretically been predicted for the thermodynamically unstable perovskite phase of YBiO3. Here, it is shown that the crystal structure of the Y-Bi-O system can be controlled by using a BaBiO3 buffer layer. The BaBiO3 film overcomes the large lattice mismatch with the SrTiO3 substrate by forming a rocksalt structure in between the two perovskite structures. Depositing an YBiO3 film directly on a SrTiO3 substrate gives a fluorite structure. However, when the Y–Bi–O system is deposited on top of the buffer layer with the correct crystal phase and comparable lattice constant, a single oriented perovskite structure with the expected lattice constants is observed. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date |
2019-07-27 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1862-6254 | ISBN | Additional Links | ||
| Impact Factor | 3.032 | Times cited | Open Access | ||
| Notes | The work at the University of Twente is financially supported by NWO through a VICI grant. N.G. and J.V. acknowledge financial support from the GOA project Solarpaint of the University of Antwerp. The microscope used for this experiment has been partially financed by the Hercules Fund from the Flemish Government. L. Ding is acknowledge for his help with the GPA analysis. | Approved | Most recent IF: 3.032 | ||
| Call Number | EMAT @ emat @ | Serial | 5358 | ||
| Permanent link to this record | |||||
| Author | Zhao, L.; Macias, J.G.S.; Ding, L.; Idrissi, H.; Simar, A. | ||||
| Title | Damage mechanisms in selective laser melted AlSi10Mg under as built and different post-treatment conditions | Type | A1 Journal article | ||
| Year | 2019 | Publication | Microstructure And Processing | Abbreviated Journal | Mat Sci Eng A-Struct |
| Volume | 764 | Issue | 764 | Pages | 138210 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Selective laser melting (SLM) manufactured AlSi10Mg alloys present a fine silicon-rich network and precipitates which grant high mechanical strength but low ductility. Post-treatments, aiming at eliminating inherent defects related to SLM such as residual stresses, porosity or inhomogeneity, result in significant changes in the microstructure and impact both the hardening and the damage mechanisms of the post-treated material. The present work is dedicated to the investigation of the fracture of SLM AlSi10Mg under as built and three post-treatment conditions, namely two stress relieve heat treatments and friction stir processing (FSP). It is found that the interconnected Si network fosters damage at low strain due to the brittleness of the Si phase. The onset of damage transfers load to the enclosed Al phase which then fractures quickly under high stress, thus leading to low material ductility. In contrast, when the Si network is globularized into Si particles, the ductility is highly increased even in the case where the porosity and inhomogeneity of the microstructure remain after the post-treatment. The ductility enhancement results from the delay in void nucleation on the Si particles as well as from the tolerance for void growth in the Al matrix. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000486360100029 | Publication Date |
2019-07-27 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0921-5093 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.094 | Times cited | 1 | Open Access | |
| Notes | ; This research work has been supported by the WALInnov LongLifeAM project, Convention n 1810016, funded by Service public de Wallonie Economic Emploi Recherche (SPW-EER). L. Ding and A. Simar acknowledge the financial support of the European Research Council (ERC) for the Starting Grant ALUFIX project (grant agreement n 716678). J. G. Santos Macias acknowledges the support of the Fonds de la recherche scientifique -FNRS (FRIA grant), Belgium. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSRFNRS). Any-Shape is acknowledged for material supply. We thank Prof. P. J. Jacques from UCLouvain for fruitful discussion and critical reading of the paper. ; | Approved | Most recent IF: 3.094 | ||
| Call Number | UA @ admin @ c:irua:162800 | Serial | 5386 | ||
| Permanent link to this record | |||||
| Author | Abdullah, H.M.; da Costa, D.R.; Bahlouli, H.; Chaves, A.; Peeters, F.M.; Van Duppen, B. | ||||
| Title | Electron collimation at van der Waals domain walls in bilayer graphene | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 100 | Issue | 4 | Pages | 045137 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We show that a domain wall separating single-layer graphene and AA-stacked bilayer graphene (AA-BLG) can be used to generate highly collimated electron beams which can be steered by a magnetic field. Two distinct configurations are studied, namely, locally delaminated AA-BLG and terminated AA-BLG whose terminal edge types are assumed to be either zigzag or armchair. We investigate the electron scattering using semiclassical dynamics and verify the results independently with wave-packet dynamics simulations. We find that the proposed system supports two distinct types of collimated beams that correspond to the lower and upper cones in AA-BLG. Our computational results also reveal that collimation is robust against the number of layers connected to AA-BLG and terminal edges. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000477892800005 | Publication Date |
2019-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 10 | Open Access | |
| Notes | ; H.M.A. and H.B. acknowledge the support of King Fahd University of Petroleum and Minerals under research group Project No. RG181001. D.R.C and A.C. were financially supported by the Brazilian Council for Research (CNPq) and CAPES foundation. B.V.D. is supported by a postdoctoral fellowship by the Research Foundation Flanders (FWO-Vl). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:161887 | Serial | 5410 | ||
| Permanent link to this record | |||||
| Author | Menezes, R.M.; Neto, J.F.S.; de Souza Silva, C.C.; Milošević, M.V. | ||||
| Title | Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 100 | Issue | 1 | Pages | 014431 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000477883500004 | Publication Date |
2019-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 17 | Open Access | |
| Notes | ; This work was supported by the Research Foundation – Flanders (FWO-Vlaanderen) and Brazilian Agencies Fundacao de Amparo a Ciencia e Tecnologia do Estado de Pernambuco (FACEPE, under Grant No. APQ-0198-1.05/14), Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES), and Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:161890 | Serial | 5421 | ||
| Permanent link to this record | |||||
| Author | Yagmurcukardes, M. | ||||
| Title | Monolayer fluoro-InSe : formation of a thin monolayer via fluorination of InSe | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 100 | Issue | 2 | Pages | 024108 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | By performing density functional theory-based first-principles calculations, the formation of a thin monolayer structure, namely InSeF, via fluorination of monolayer InSe is predicted. It is shown that strong interaction of F and In atoms leads to the detachment of In-Se layers in monolayer InSe and 1T-like monolayer InSeF structure is formed. Monolayer InSeF is found to be dynamically stable in terms of its phonon band dispersions. In addition, its Raman spectrum is shown to exhibit totally distinctive features as compared to monolayer InSe. The electronic band dispersions reveal that monolayer InSeF is a direct gap semiconductor whose valence and conduction band edges reside at the Gamma point. Moreover, the orientation-dependent linear elastic properties of monolayer InSeF are investigated in terms of the in-plane stiffness and Poisson ratio. It is found that monolayer InSeF displays strong in-plane anisotropy in elastic constants and it is slightly softer material as compared to monolayer InSe. Overall, it is proposed that a thin, direct gap semiconducting monolayer InSeF can be formed by full fluorination of monolayer InSe as a new member of the two-dimensional family. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000477885700003 | Publication Date |
2019-07-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 9 | Open Access | |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:161891 | Serial | 5423 | ||
| Permanent link to this record | |||||
| Author | Alvarez-Martin, A.; Cleland, T.P.; Kavich, G.M.; Janssens, K.; Newsome, G.A. | ||||
| Title | Rapid evaluation of the debromination mechanism of eosin in oil paint by direct analysis in real time and direct infusion-electrospray ionization mass spectrometry | Type | A1 Journal article | ||
| Year | 2019 | Publication | Analytical chemistry | Abbreviated Journal | Anal Chem |
| Volume | 91 | Issue | 16 | Pages | 10856-10863 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Eosin is a synthetic organic colorant prone to fading under the influence of light. On the basis of the growing interest in the understanding of the discoloration mechanism of eosin-based lakes, this study compares the ability of two ultrafast and ultrasensitive mass spectrometry techniques to detect eosin derivatives in complex matrices, such as oil media without the use of conventional separation columns or additional sample preparation protocols. Direct analysis in real time mass spectrometry (DART-MS) and direct infusion electrospray ionization mass spectrometry (DI-ESI-MS) were used to characterize the degradation pathway of eosin in oil media. The analysis protocols developed in this study are applied to discern the degradation mechanism of the lake pigment eosin (comprising the molecule per se complexed to an inorganic substrate) dispersed in linseed oil to create an oil paint. The analysis of oil paints by high resolution MS without an extraction methodology that modifies the system chemistry allowed us to identify the degradation forms without causing any additional fragmentation. Both techniques revealed the primary photodegradation pathway of eosin in linseed oil, and DI-ESI-MS provided additional information on the native conformation of the lake. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000482545300069 | Publication Date |
2019-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | 3 | Open Access | |
| Notes | ; The authors would like to acknowledge the SolarPaint project (GOA program, Antwerp University Research Council) and Smithsonian Institution for financial support. ; | Approved | Most recent IF: 6.32 | ||
| Call Number | UA @ admin @ c:irua:162879 | Serial | 5800 | ||
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| Author | Van der Paal, J.; Fridman, G.; Bogaerts, A. | ||||
| Title | Ceramide cross-linking leads to pore formation: Potential mechanism behind CAP enhancement of transdermal drug delivery | Type | A1 Journal article | ||
| Year | 2019 | Publication | Plasma processes and polymers | Abbreviated Journal | Plasma Process Polym |
| Volume | 16 | Issue | 16 | Pages | 1900122 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | In recent years, cold atmospheric plasma (CAP) has been proposed as a novel method to enhance transdermal drug delivery, while avoiding tissue damage. However, the underlying mechanism for the increasing skin permeability upon CAP treatment is still undefined. We propose a mechanism in which CAP-generated reactive species induce cross-linking of skin lipids, leading to the generation of nanopores, thereby facilitating the permeation of drug molecules. Molecular dynamics simulations support this proposed mechanism. Furthermore, our results indicate that to achieve maximum enhancement of the permeability, the optimal treatment will depend on the exact lipid composition of the skin, as well as on the CAP source used. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000479747500001 | Publication Date |
2019-07-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1612-8850 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.846 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 2.846 | |||
| Call Number | UA @ admin @ c:irua:161874 | Serial | 6287 | ||
| Permanent link to this record | |||||
| Author | Marteleur, M.; Idrissi, H.; Amin-Ahmadi, B.; Prima, F.; Schryvers, D.; Jacques, P.J. | ||||
| Title | On the nucleation mechanism of {112} < 111 > mechanical twins in as-quenched beta metastable Ti-12 wt.% Mo alloy | Type | A1 Journal article | ||
| Year | 2019 | Publication | Materialia | Abbreviated Journal | |
| Volume | 7 | Issue | Pages | Unsp 100418 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Recently developed beta-metastable Ti grades take advantage of the simultaneous activation of TRIP and TWIP effects for enhancing their work hardening rate. However, the role of each plasticity mechanism on the macroscopic mechanical response is still unclear. In this work, the nucleation mechanism of the first activated plasticity mechanism, namely {112} < 111 > twinning, was investigated. Firstly, post-mortem TEM analysis showed that twins nucleate on pre-existing microstructural defects such as thermal jogs with the zonal dislocation mechanism. The precipitation of the omega phase on twin boundaries has been observed, as well as the emission of numerous dislocations from super-jogs present in these twin boundaries. It is also shown that {112} < 111 > twins act as effective dislocation sources for the subsequent plasticity mechanisms such as beta -> alpha '' martensitic transformation and {332} < 111 > twinning. Secondly, in situ TEM tensile testing of the investigated Ti grade highlighted the primary role of the initial defect configuration present in the microstructure. It is shown that twins cannot nucleate without the presence of specific defects allowing the triggering of the dislocation decomposition needed for the twinning mechanism highlighted in investigated bulk samples. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000537131000052 | Publication Date |
2019-07-31 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2589-1529 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:170326 | Serial | 6875 | ||
| Permanent link to this record | |||||
| Author | Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J. | ||||
| Title | Interstitial defects in the van der Waals gap of Bi2Se3 | Type | A1 Journal article | ||
| Year | 2019 | Publication | Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) | Abbreviated Journal | Acta Crystallogr B |
| Volume | 75 | Issue | 4 | Pages | 717-732 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480512600024 | Publication Date |
2019-08-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2052-5206 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.032 | Times cited | Open Access | ||
| Notes | University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 2.032 | ||
| Call Number | EMAT @ emat @c:irua:161847 | Serial | 5295 | ||
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| Author | Van Nijen, K.; Van Passel, S.; Brown, C.G.; Lodge, M.W.; Segerson, K.; Squires, D. | ||||
| Title | The development of a payment regime for deep sea mining activities in the area through stakeholder participation | Type | A1 Journal article | ||
| Year | 2019 | Publication | International Journal Of Marine And Coastal Law | Abbreviated Journal | Int J Mar Coast Law |
| Volume | 34 | Issue | 4 | Pages | 571-601 |
| Keywords | A1 Journal article; Economics; Law; Engineering Management (ENM) | ||||
| Abstract | In July 2015, the Council of the International Seabed Authority (ISA) adopted seven priority deliverables for the development of the exploitation code. The first priority was the development of a zero draft of the exploitation regulations. This article focusses on the second priority deliverable, namely the development of a payment mechanism for exploitation activities, following detailed financial and economic models based on proposed business plans. Between 2015 and 2017, five workshops have been organised with 196 active participants from 34 countries. The results so far are synthesised, drawing upon the outcome of these workshops, ISA technical papers, and the scholarly literature. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000496420700002 | Publication Date |
2019-08-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0927-3522 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 0.362 | Times cited | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: 0.362 | ||
| Call Number | UA @ admin @ c:irua:164294 | Serial | 6181 | ||
| Permanent link to this record | |||||
| Author | Gezahegn, T.W.; Van Passel, S.; Berhanu, T.; D'Haese, M.; Maertens, M. | ||||
| Title | Big is efficient : evidence from agricultural cooperatives in Ethiopia | Type | A1 Journal article | ||
| Year | 2019 | Publication | Agricultural Economics | Abbreviated Journal | Agr Econ-Blackwell |
| Volume | 50 | Issue | 50 | Pages | 555-566 |
| Keywords | A1 Journal article; Economics; Engineering Management (ENM) | ||||
| Abstract | In Ethiopia, there is a renewed interest in agricultural cooperatives as an institutional tool to improve the welfare of smallholder farmers. One of the pathways through which cooperatives benefit their members is scale economies. However, the establishment of cooperatives in Ethiopia seems to pay little attention to the size of the organizations. This article aims at investigating the effect of size on cost efficiency of agricultural cooperatives. More specifically, the purpose is to examine whether a single cooperative can serve a given number of farmers at a lower cost than two or more smaller cooperatives could. We employ the concept of cost subadditivity to compare the cost efficiency of large versus small cooperatives, and by extension unilateral actions. We estimate a flexible production technology using cross-sectional cooperative-level data. Findings show that costs would drop by 78% to 181% if farmers join hands in relatively large rather than small cooperatives. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480797700001 | Publication Date |
2019-08-01 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-5150 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.758 | Times cited | Open Access | ||
| Notes | ; VLIR-UOS-ZEIN2015PR406 (13V95615T) PROGRAMME(TEAM), Belgium ; | Approved | Most recent IF: 1.758 | ||
| Call Number | UA @ admin @ c:irua:161812 | Serial | 6161 | ||
| Permanent link to this record | |||||
| Author | Shaw, P.; Kumar, N.; Hammerschmid, D.; Privat-Maldonado, A.; Dewilde, S.; Bogaerts, A. | ||||
| Title | Synergistic Effects of Melittin and Plasma Treatment: A Promising Approach for Cancer Therapy | Type | A1 Journal article | ||
| Year | 2019 | Publication | Cancers | Abbreviated Journal | Cancers |
| Volume | 11 | Issue | 8 | Pages | 1109 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Melittin (MEL), a small peptide component of bee venom, has been reported to exhibit anti-cancer effects in vitro and in vivo. However, its clinical applicability is disputed because of its non-specific cytotoxicity and haemolytic activity in high treatment doses. Plasma-treated phosphate buffered saline solution (PT-PBS), a solution rich in reactive oxygen and nitrogen species (RONS) can disrupt the cell membrane integrity and induce cancer cell death through oxidative stress-mediated pathways. Thus, PT-PBS could be used in combination with MEL to facilitate its access into cancer cells and to reduce the required therapeutic dose. The aim of our study is to determine the reduction of the effective dose of MEL required to eliminate cancer cells by its combination with PT-PBS. For this purpose, we have optimised the MEL threshold concentration and tested the combined treatment of MEL and PT-PBS on A375 melanoma and MCF7 breast cancer cells, using in vitro, in ovo and in silico approaches. We investigated the cytotoxic effect of MEL and PT-PBS alone and in combination to reveal their synergistic cytological effects. To support the in vitro and in ovo experiments, we showed by computer simulations that plasma-induced oxidation of the phospholipid bilayer leads to a decrease of the free energy barrier for translocation of MEL in comparison with the non-oxidized bilayer, which also suggests a synergistic effect of MEL with plasma induced oxidation. Overall, our findings suggest that MEL in combination with PT-PBS can be a promising combinational therapy to circumvent the non-specific toxicity of MEL, which may help for clinical applicability in the future. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000484438000069 | Publication Date |
2019-08-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2072-6694 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | 1 | Open Access | ||
| Notes | We gratefully acknowledge financial support from the Research Foundation—Flanders (FWO), grant number 12J5617N. We are thankful to Maksudbek Yusupov for his valuable discussions, and to the Center for Oncological Research (CORE), for providing the facilities for the experimental work. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the University Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the University of Antwerp. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:161630 | Serial | 5286 | ||
| Permanent link to this record | |||||
| Author | Sharp, J.; Mueller, I.C.; Mandal, P.; Abbas, A.; Nord, M.; Doye, A.; Ehiasarian, A.; Hovsepian, P.; MacLaren, I.; Rainforth, W.M. | ||||
| Title | Characterisation of a high-power impulse magnetron sputtered C/Mo/W wear resistant coating by transmission electron microscopy | Type | A1 Journal article | ||
| Year | 2019 | Publication | Surface and coatings technology | Abbreviated Journal | Surf Coat Tech |
| Volume | 377 | Issue | 377 | Pages | 124853 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Thin films of C/Mo/W deposited using combined UBM/HIPIMS sputtering show 2-8 nm clusters of material richer in Mo and W than the matrix (found by EDS microanalysis), with structures that resemble graphitic onions with the metal atoms arranged regularly within them. EELS microanalysis showed the clusters to be rich in W and Mo. As the time averaged power used in the pulsed HIPIMS magnetron was increased, the clusters became more defined, larger, and arranged into layers with amorphous matrix between them. Films deposited with average HIPIMS powers of 4 kW and 6 kW also showed a periodic modulation of the cluster density within the finer layers giving secondary, wider stripes in TEM. By analysing the ratio between the finer and coarser layers, it was found that this meta-layering is related to the substrate rotation in the deposition chamber but in a non-straightforward way. Reasons for this are proposed. The detailed structure of the clusters remains unknown and is the subject of further work. Fluctuation electron microscopy results indicated the presence of crystal planes with the graphite interlayer spacing, crystal planes in hexagonal WC perpendicular to the basal plane, and some plane spacings found in Mo2C. Other peaks in the FEM results suggested symmetry-related starting points for future determination of the structure of the clusters. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000488417800015 | Publication Date |
2019-08-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0257-8972 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.589 | Times cited | 1 | Open Access | |
| Notes | ; J.S. thanks the Mercury Centre at the University of Sheffield for funding, which was part funded by the ERDF under grant MERCURY 904467. I.C.M. acknowledges support from CONACyT and RobertoRocca Education Fellowship. We gratefully acknowledge funding from EPSRC for the pixelated STEM detector and the software used in its operation for the fluctuation microscopy (EP/M009963/ 1, EP/K503903/1 & EP/R511705/1). AD was supported by the EPSRC CDT in Integrative Sensing and Measurement, Grant Number EP/L016753/1. Funding sources did not influence the planning or execution of this work except to enable it. ; | Approved | Most recent IF: 2.589 | ||
| Call Number | UA @ admin @ c:irua:163700 | Serial | 5383 | ||
| Permanent link to this record | |||||
| Author | Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. | ||||
| Title | Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Magnetism And Magnetic Materials | Abbreviated Journal | J Magn Magn Mater |
| Volume | 493 | Issue | 493 | Pages | 165668 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000486397800003 | Publication Date |
2019-08-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0304-8853 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.7 | Times cited | 1 | Open Access | |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; | Approved | Most recent IF: 2.7; 2020 IF: 2.63 | ||
| Call Number | UA @ admin @ c:irua:162755 | Serial | 6323 | ||
| Permanent link to this record | |||||
| Author | Nord, M.; Verbeeck, J. | ||||
| Title | Towards Reproducible and Transparent Science of (Big) Electron Microscopy Data Using Version Control | Type | P1 Proceeding | ||
| Year | 2019 | Publication | Microscopy and microanalysis T2 – Microscopy & Microanalysis 2019, 4-8 August, 2019, Portland, Oregon | Abbreviated Journal | Microsc Microanal |
| Volume | 25 | Issue | S2 | Pages | 232-233 |
| Keywords | P1 Proceeding; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date |
2019-08-05 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1431-9276 | ISBN | Additional Links | UA library record | |
| Impact Factor | 1.891 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 1.891 | |||
| Call Number | EMAT @ emat @c:irua:164058 | Serial | 5377 | ||
| Permanent link to this record | |||||
| Author | Nord, M.; Verbeeck, J. | ||||
| Title | Open Source Development Tools for Robust and Reproducible Electron Microscopy Data Analysis | Type | P3 | ||
| Year | 2019 | Publication | Microscopy And Microanalysis | Abbreviated Journal | Microsc Microanal |
| Volume | 25 | Issue | S2 | Pages | 138-139 |
| Keywords | P3; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date |
2019-08-05 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1431-9276 | ISBN | Additional Links | ||
| Impact Factor | 1.891 | Times cited | Open Access | ||
| Notes | Approved | Most recent IF: 1.891 | |||
| Call Number | EMAT @ emat @ | Serial | 5378 | ||
| Permanent link to this record | |||||
| Author | Hadermann, J.; Palatinus, L. | ||||
| Title | Introducton to the special issue on electron crystallography | Type | Editorial | ||
| Year | 2019 | Publication | And Materials | Abbreviated Journal | |
| Volume | 75 | Issue | 4 | Pages | 462-462 |
| Keywords | Editorial; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480512600028 | Publication Date |
2019-08-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
| Impact Factor | Times cited | 2 | Open Access | ||
| Notes | ; ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:161845 | Serial | 5389 | ||
| Permanent link to this record | |||||
| Author | Hadermann, J.; Abakumov, A.M. | ||||
| Title | Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography | Type | A1 Journal article | ||
| Year | 2019 | Publication | And Materials | Abbreviated Journal | |
| Volume | 75 | Issue | 4 | Pages | 485-494 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The applicability of electron diffraction tomography to the structure solution and refinement of charged, discharged or cycled metal-ion battery positive electrode (cathode) materials is discussed in detail. As these materials are often only available in very small amounts as powders, the possibility of obtaining single-crystal data using electron diffraction tomography (EDT) provides unique access to crucial information complementary to X-ray diffraction, neutron diffraction and high-resolution transmission electron microscopy techniques. Using several examples, the ability of EDT to be used to detect lithium and refine its atomic position and occupancy, to solve the structure of materials ex situ at different states of charge and to obtain in situ data on structural changes occurring upon electrochemical cycling in liquid electrolyte is discussed. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480512600002 | Publication Date |
2019-08-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
| Impact Factor | Times cited | 2 | Open Access | ||
| Notes | ; The following funding is acknowledged: Fonds Wetenschappelijk Onderzoek (grant No. G040116N); Russian Foundation of Basic Research (grant No. 17-03-00370-a). ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:161846 | Serial | 5397 | ||
| Permanent link to this record | |||||
| Author | Pennycook, T.J.; Martinez, G.T.; O'Leary, C.M.; Yang, H.; Nellist, P.D. | ||||
| Title | Efficient Phase Contrast Imaging via Electron Ptychography, a Tutorial | Type | A1 Journal article | ||
| Year | 2019 | Publication | Microscopy and microanalysis | Abbreviated Journal | Microsc Microanal |
| Volume | 25 | Issue | S2 | Pages | 2684-2685 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | |||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date |
2019-08-06 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1431-9276 | ISBN | Additional Links | UA library record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | EMAT @ emat @c:irua:172444 | Serial | 6424 | ||
| Permanent link to this record | |||||
| Author | Fedotov, S.S.; Aksyonov, D.A.; Samarin, A.S.; Karakulina, O.M.; Hadermann, J.; Stevenson, K.J.; Khasanova, N.R.; Abakumov, A.M.; Antipov, E., V | ||||
| Title | Tuning the crystal structure of A2CoPO4F(A=Li,Na) fluoride-phosphates : a new layered polymorph of LiNaCoPO4F | Type | A1 Journal article | ||
| Year | 2019 | Publication | European journal of inorganic chemistry | Abbreviated Journal | Eur J Inorg Chem |
| Volume | 2019 | Issue | 2019 | Pages | 4365-4372 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Co-containing fluoride-phosphates are of interest in sense of delivering high electrode potentials and attractive specific energy values as positive electrode materials for rechargeable batteries. In this paper we report on a new Co-based fluoride-phosphate, LiNaCoPO4F, with a layered structure (2D), which was Rietveld-refined based on X-ray powder diffraction data [P2(1)/c, a = 6.83881(4) angstrom, b = 11.23323(5) angstrom, c = 5.07654(2) angstrom, beta = 90.3517(5) degrees, V = 389.982(3) angstrom(3)] and validated by electron diffraction and high-resolution scanning transmission electron microscopy. The differential scanning calorimetry measurements revealed that 2D-LiNaCoPO4F forms in a narrow temperature range of 520-530 degrees C and irreversibly converts to the known 3D-LiNaCoPO4F modification (Pnma) above 530 degrees C. The non-carbon-coated 2D-LiNaCoPO4F shows reversible electrochemical activity in Li-ion cell in the potential range of 3.0-4.9 V vs. Li/Li+ with an average potential of approximate to 4.5 V and in Na-ion cell in the range of 3.0-4.5 V vs. Na/Na+ exhibiting a plateau profile centered around 4.2 V, in agreement with the calculated potentials by density functional theory. The energy barriers for both Li+ and Na+ migration in 2D-LiNaCoPO4F amount to 0.15 eV along the [001] direction rendering 2D-LiNaCoPO4F as a viable electrode material for high-power Li- and Na-ion rechargeable batteries. The discovery and stabilization of the 2D-LiNaCoPO4F polymorph indicates that temperature influence on the synthesis of A(2)MPO(4)F fluoride-phosphates needs more careful examination with perspective to unveil new structures. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000484135500001 | Publication Date |
2019-08-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1434-1948 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.444 | Times cited | Open Access | ||
| Notes | ; This work is supported by the Russian Science Foundation (grant 17-73-30006). The authors greatly thank Dr. D. Rupasov for TG-DSC experiments, B. D. Shmykov and A. I. Manoilov for assistance with sample preparation, the Skoltech Center for Energy Science and Technology and the Moscow State University Program of Development up to 2020. J. Hadermann and O. M. Karakulina acknowledge support from the FWO under grant G040116N. ; | Approved | Most recent IF: 2.444 | ||
| Call Number | UA @ admin @ c:irua:162857 | Serial | 5403 | ||
| Permanent link to this record | |||||
| Author | Shah, N.A.; Li, L.L.; Mosallanejad, V.; Peeters, F.M.; Guo, G.-P. | ||||
| Title | Transport characteristics of multi-terminal pristine and defective phosphorene systems | Type | A1 Journal article | ||
| Year | 2019 | Publication | Nanotechnology | Abbreviated Journal | Nanotechnology |
| Volume | 30 | Issue | 45 | Pages | 455705 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Atomic vacancies and nanopores act as local scattering centers and modify the transport properties of charge carriers in phosphorene nanoribbons (PNRs). We investigate the influence of such atomic defects on the electronic transport of multi-terminal PNR. We use the non-equilibrium Green's function approach within the tight-binding framework to calculate the transmission coefficient and the conductance. Terminals induce band mixing resulting in oscillations in the conductance. In the presence of atomic vacancies and nanopores the conductance between non-axial terminals exhibit constructive scattering, which is in contrast to mono-axial two-terminal systems where the conductance exhibits destructive scattering. This can be understood from the spatial local density of states of the transport modes in the system. Our results provide fundamental insights into the electronic transport in PNR-based multi-terminal systems and into the ability of atomic defects and nanopores through tuning the transport properties. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000483049100001 | Publication Date |
2019-08-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0957-4484 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.44 | Times cited | 7 | Open Access | |
| Notes | ; This work was supported by the National Key Research and Development Program of China (Grant No. 2016YFA0301700), the NNSFC (Grant No. 11625419), the Strategic Priority Research Program of the CAS (Grant Nos. XDB24030601 and XDB30000000), the Anhui initiative in Quantum information Technologies (Grants No. AHY080000), and the Flemish Science Foundation (FWO-Vl). This work was also supported by the Chinese Academy of Sciences and the World Academy of Science for the advancement of science in developing countries. ; | Approved | Most recent IF: 3.44 | ||
| Call Number | UA @ admin @ c:irua:162760 | Serial | 5429 | ||
| Permanent link to this record | |||||
| Author | Houben, K.; Jochum, J.K.; Lozano, D.P.; Bisht, M.; Menendez, E.; Merkel, D.G.; Ruffer, R.; Chumakov, A., I; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Couet, S.; Vantomme, A.; Temst, K.; Van Bael, M.J. | ||||
| Title | In situ study of the \alpha-Sn to \beta-Sn phase transition in low-dimensional systems : phonon behavior and thermodynamic properties | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 100 | Issue | 7 | Pages | 075408 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The densities of phonon states of thin Sn films on InSb substrates are determined during different stages of the alpha-Sn to beta-Sn phase transition using nuclear inelastic x-ray scattering. The vibrational entropy and internal energy per atom as a function of temperature are obtained by numerical integration of the phonon density of states. The free energy as a function of temperature for the nanoscale samples is compared to the free energy obtained from ab initio calculations of bulk tin in the alpha-Sn and beta-Sn phase. In thin films this phase transition is governed by the interplay between the vibrational behavior of the film (the phase transition is driven by the vibrational entropy) and the stabilizing influence of the substrate (which depends on the film thickness). This brings a deeper understanding of the role of lattice vibrations in the phase transition of nanoscale Sn. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000478992800005 | Publication Date |
2019-08-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 8 | Open Access | |
| Notes | ; This work was supported by the Research Foundation Flanders (FWO) and the Concerted Research Action (Grant No. GOA14/007). K.H., S.C., D.P.L., and E.M. wish to thank the FWO for financial support. The authors gratefully acknowledge the European Synchrotron Radiation Facility (ESRF) for the granted beam time and the use of the in situ UHV preparation chamber. The authors thank B. Opperdoes for technical support and T. Peissker and R. Lieten for fruitful discussions. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:161836 | Serial | 5416 | ||
| Permanent link to this record | |||||
| Author | Creemers, S.; Van Passel, S.; Vigani, M.; Vlahos, G. | ||||
| Title | Relationship between farmers' perception of sustainability and future farming strategies : a commodity-level comparison | Type | A1 Journal article | ||
| Year | 2019 | Publication | AIMS Agriculture and Food | Abbreviated Journal | |
| Volume | 4 | Issue | 3 | Pages | 613-642 |
| Keywords | A1 Journal article; Engineering Management (ENM) | ||||
| Abstract | The environmental challenges have become increasingly integrated into the European Union's Common Agricultural Policy (CAP). The Europe 2020 CAP Framework defines new rules for farmers and targets on innovation, resource efficiency, economic viability, and environmental sustainability. Given the continual evolution of the CAP, it is relevant to focus on sustainable agriculture and which indicators can be employed to aid our understanding of the future farming strategies. This study examines the relationship between perceived sustainability and future farming strategies for three different commodities: sugar beet, dairy, and feta cheese. Survey data collected between 2017-2018 from 191 Belgian sugar beet farmers, 524 dairy farmers (from UK, Denmark, France, and Latvia), and 150 Greek sheep and goat farmers producing milk for feta cheese were analysed using multinomial logistic regressions. Our results show that the farmers' attitude towards sustainability affects intentions to implement specific farming strategies. Belgian sugar beet farmers who perceive their supply chain arrangements (SCAs) environmentally sustainable are less likely to reduce the scale of their farms' operations rather than to maintain them. Dairy farmers are more likely to change the existing scale than to maintain scale if they perceive that production choices affect environmental sustainability to a higher extent. Dairy farmers who perceive their SCAs economically sustainable are less likely to abandon farming. Greek sheep and goat farmers who perceive their SCAs economically sustainable are more likely to expand the existing scale. The observed differences at commodity-level show the importance of well targeted policy measures towards more sustainable farming systems in the European Union. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000488251600009 | Publication Date |
2019-08-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2471-2086 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | 1 | Open Access | ||
| Notes | ; This research was performed within the frame of the EU's HORIZON 2020 project SUFISA with the grant agreement number 635577. The authors want to thank colleagues from the SUFISA project for stimulating and inspiring discussions on this topic. In particular we would like to thank all the participants of the 2019 SUFISA final conference at the Jagiellonian University of Krakow for fruitful discussions. ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:163832 | Serial | 6242 | ||
| Permanent link to this record | |||||
| Author | Biely, K.; Mathijs, E.; Van Passel, S. | ||||
| Title | Causal loop diagrams to systematically analyze market power in the Belgian sugar value chain | Type | A1 Journal article | ||
| Year | 2019 | Publication | AIMS Agriculture and Food | Abbreviated Journal | |
| Volume | 4 | Issue | 3 | Pages | 711-730 |
| Keywords | A1 Journal article; Engineering Management (ENM) | ||||
| Abstract | It has been acknowledged that power is a fundamental aspect that needs to be considered when performing a value chain analysis. The structure of the value chain is indicative of the power distribution along the chain. By employing systems thinking the structure of the value chain can be further investigated and inferences on market power issues can be made. This novel approach connects value chain research with insights from Industrial Organization (IO) literature. Depending on the case, market power may not be measurable by traditional economic tools. Systems thinking offers an alternative tool, allowing the employment of qualitative and quantitative data, overcoming drawbacks of IO methods and providing more depth to value chain analysis. In this paper the valuable contribution of systems thinking to market power analysis is exemplified by the Belgian sugar beet case. The analysis showed that transportability and perishability of sugar beet are key causes of market failure in the Belgian sugar value chain. Systems thinking can support understanding potential future behavior of the market based on the thorough understanding of the current market structure. We illustrate how to integrate factors determining the market structure into causal loop diagrams. This novel approach allows a comprehensive evaluation and thus opens up market power analysis to interdisciplinary research. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000488251600014 | Publication Date |
2019-08-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2471-2086 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | Times cited | Open Access | |||
| Notes | ; This research was performed within the frame of the EU's HORIZON 2020 project SUFISA with the grant agreement number 635577. The authors want to thank colleagues from the SUFISA project for stimulating and inspiring discussions on this topic. ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:163833 | Serial | 6165 | ||
| Permanent link to this record | |||||
| Author | Li, J.; Zhao, C.; Yang, Y.; Li, C.; Hollenkamp, T.; Burke, N.; Hu, Z.-Y.; Van Tendeloo, G.; Chen, W. | ||||
| Title | Synthesis of monodispersed CoMoO4 nanoclusters on the ordered mesoporous carbons for environment-friendly supercapacitors | Type | A1 Journal article | ||
| Year | 2019 | Publication | Journal of alloys and compounds | Abbreviated Journal | J Alloy Compd |
| Volume | 810 | Issue | 810 | Pages | 151841 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Binary metal oxides with superior charge capacity and electrochemical activity have gained great interests. In this work, monodispersed CoMoO4 nanoclusters on the ordered mesoporous carbons were fabricated by a facile self-developed impregnation method. The synthesized hybrids possess improved wettability, high specific surface area (> 700m(2)/g) and regular mesoporous channels (similar to 4 nm), resulting in improved electrochemical performance for supercapacitors. These well-dispersed CoMoO4 nanoclusters exhibit a significant specific capacitance up to 367 F/g in the aqueous KNO3 electrolyte and good reversibility with a cycling efficiency of 99.8%. It is proposed that the mesoporous structure can facilitate the diffusion of electrolyte ions and then accelerate the electrochemical utilization of CoMoO4 nanoclusters. The results demonstrate that the produced binary metal oxide nanoclusters with excellent capacitance and good retention can be used as promising electrodes for the environment-friendly supercapacitors. (C) 2019 Elsevier B.V. All rights reserved. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000486596000030 | Publication Date |
2019-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0925-8388 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.133 | Times cited | 6 | Open Access | |
| Notes | ; Financial support by the National Key R&D Program of China (2016YB0303900) and the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX) are gratefully acknowledged. The authors extend their appreciation to the support by CSIRO. ; | Approved | Most recent IF: 3.133 | ||
| Call Number | UA @ admin @ c:irua:162759 | Serial | 5398 | ||
| Permanent link to this record | |||||
| Author | Nematollahi, P.; Neyts, E.C. | ||||
| Title | Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study | Type | A1 Journal article | ||
| Year | 2019 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
| Volume | 496 | Issue | 496 | Pages | 143618 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000488957400004 | Publication Date |
2019-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 2 | Open Access | |
| Notes | Approved | Most recent IF: 3.387 | |||
| Call Number | UA @ admin @ c:irua:163695 | Serial | 6294 | ||
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| Author | Ozbal, G.; Senger, R.T.; Sevik, C.; Sevincli, H. | ||||
| Title | Ballistic thermoelectric properties of monolayer semiconducting transition metal dichalcogenides and oxides | Type | A1 Journal article | ||
| Year | 2019 | Publication | Physical review B | Abbreviated Journal | |
| Volume | 100 | Issue | 8 | Pages | 085415 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Combining first-principles calculations with Landauer-Mittiker formalism, ballistic thermoelectric transport properties of semiconducting two-dimensional transition metal dichalcogenides (TMDs) and oxides (TMOs) (namely MX2 with M = Cr, Mo, W, Ti, Zr, Hf; X = O, S, Se, Te) are investigated in their 2H and 1T phases. Having computed structural, as well as ballistic electronic and phononic transport properties for all structures, we report the thermoelectric properties of the semiconducting ones. We find that 2H phases of four of the studied structures have very promising thermoelectric properties, unlike their 1T phases. The maximum room temperature p-type thermoelectric figure of merit (ZT) of 1.57 is obtained for 2H-HfSe2, which can be as high as 3.30 at T = 800 K. Additionally, 2H-ZrSe2, 2H-ZrTe2, and 2H-HfS2 have considerable ZT values (both nand p-type), that are above 1 at room temperature. The 1T phases of Zr and Hf-based oxides possess relatively high power factors, however their high lattice thermal conductance values limit their ZT values to below 1 at room temperature. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480389100007 | Publication Date |
2019-08-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | Approved | no | |||
| Call Number | UA @ admin @ c:irua:193773 | Serial | 7549 | ||
| Permanent link to this record | |||||
| Author | Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. | ||||
| Title | Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods | Type | A1 Journal article | ||
| Year | 2019 | Publication | Chemistry of materials | Abbreviated Journal | Chem Mater |
| Volume | 31 | Issue | 15 | Pages | 5900-5908 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| 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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| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000480826900060 | Publication Date |
2019-08-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0897-4756 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.466 | Times cited | 6 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 9.466 | ||
| Call Number | EMAT @ emat @c:irua:161814 | Serial | 5291 | ||
| Permanent link to this record | |||||