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Zillner, J.; Boyen, H.-G.; Schulz, P.; Hanisch, J.; Gauquelin, N.; Verbeeck, J.; Kueffner, J.; Desta, D.; Eisele, L.; Ahlswede, E.; Powalla, M. |
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Title |
The role of SnF₂ additive on interface formation in all lead-free FASnI₃ perovskite solar cells |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume  |
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Issue |
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Pages |
2109649-9 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Tin-based perovskites are promising alternative absorber materials for leadfree perovskite solar cells but need strategies to avoid fast tin (Sn) oxidation. Generally, this reaction can be slowed down by the addition of tin fluoride (SnF2) to the perovskite precursor solution, which also improves the perovskite layer morphology. Here, this work analyzes the spatial distribution of the additive within formamidinium tin triiodide (FASnI(3)) films deposited on top of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) hole transporting layers. Employing time-of-flight secondary ion mass spectrometry and a combination of hard and soft X-ray photoelectron spectroscopy, it is found that Sn F2 preferably accumulates at the PEDOT:PSS/perovskite interface, accompanied by the formation of an ultrathin SnS interlayer with an effective thickness of approximate to 1.2 nm. |
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Wos |
000779891000001 |
Publication Date |
0000-00-00 |
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Series Issue |
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Edition |
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ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
22 |
Open Access |
OpenAccess |
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Notes |
J.Z. and H.-G.B. contributed equally to this work. This project received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No. 850937 (PERCISTAND). H.-G.B. and D.D. are very grateful to the Research Foundation Flanders (FWO) for funding the HAXPES-lab instrument within the HERCULES program for Large Research Infrastructure of the Flemish government. P.S. thanks the French Agence Nationale de la Recherche for funding under the contract number ANR-17-MPGA-0012. This work was supported by the Federal Ministry for Economic Affairs and Energy (BMWi) Germany under the contract number 03EE1038A (CAPITANO) and financed by the Ministry of Science, Research and the Arts of Baden-Württemberg as part of the sustainability financing of the projects of the Excellence Initiative II (KSOP). |
Approved |
Most recent IF: 19 |
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Call Number |
UA @ admin @ c:irua:187969 |
Serial |
7067 |
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Author |
Yu, C.-P.; Friedrich, T.; Jannis, D.; Van Aert, S.; Verbeeck, J. |
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Title |
Real-Time Integration Center of Mass (riCOM) Reconstruction for 4D STEM |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
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Issue |
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Pages |
1-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A real-time image reconstruction method for scanning transmission electron microscopy (STEM) is proposed. With an algorithm requiring only the center of mass of the diffraction pattern at one probe position at a time, it is able to update the resulting image each time a new probe position is visited without storing any intermediate diffraction patterns. The results show clear features at high spatial frequency, such as atomic column positions. It is also demonstrated that some common post-processing methods, such as band-pass filtering, can be directly integrated in the real-time processing flow. Compared with other reconstruction methods, the proposed method produces high-quality reconstructions with good noise robustness at extremely low memory and computational requirements. An efficient, interactive open source implementation of the concept is further presented, which is compatible with frame-based, as well as event-based camera/file types. This method provides the attractive feature of immediate feedback that microscope operators have become used to, for example, conventional high-angle annular dark field STEM imaging, allowing for rapid decision-making and fine-tuning to obtain the best possible images for beam-sensitive samples at the lowest possible dose. |
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Wos |
000792176100001 |
Publication Date |
2022-04-25 |
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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 |
1431-9276 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.8 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
Bijzonder Onderzoeksfonds UGent; H2020 European Research Council, 770887 ; H2020 European Research Council, 823717 ; H2020 European Research Council, ESTEEM3 / 823717 ; H2020 European Research Council, PICOMETRICS / 770887 ; Fonds Wetenschappelijk Onderzoek, 30489208 ; Herculesstichting; esteem3reported; esteem3jra |
Approved |
Most recent IF: 2.8 |
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Call Number |
EMAT @ emat @c:irua:188538 |
Serial |
7068 |
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Author |
Bogaerts, A.; Neyts, E.C.; Guaitella, O.; Murphy, A.B. |
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Title |
Foundations of plasma catalysis for environmental applications |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Plasma Sources Science & Technology |
Abbreviated Journal |
Plasma Sources Sci T |
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Issue |
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Pages |
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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 gaining increasing interest for various applications, but the underlying mechanisms are still far from understood. Hence, more fundamental research is needed to understand these mechanisms. This can be obtained by both modelling and experiments. This foundations paper describes the fundamental insights in plasma catalysis, as well as efforts to gain more insights by modelling and experiments. Furthermore, it discusses the state-of-the-art of the major plasma catalysis applications, as well as successes and challenges of technology transfer of these applications. |
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Wos |
000804396200001 |
Publication Date |
2022-03-21 |
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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 |
0963-0252 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
H2020 Marie Skłodowska-Curie Actions, 823745 ; H2020 European Research Council, 810182 ; We acknowldege financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation programme (Grant Agreement No. 810182 – SCOPE ERC Synergy project) and the European Union’s Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie Grant Agreement No. 813393 (PIONEER). |
Approved |
Most recent IF: 3.8 |
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Call Number |
PLASMANT @ plasmant @c:irua:188539 |
Serial |
7070 |
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Author |
Jannis, D.; Velazco, A.; Béché, A.; Verbeeck, J. |
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Title |
Reducing electron beam damage through alternative STEM scanning strategies, Part II: Attempt towards an empirical model describing the damage process |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
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Issue |
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Pages |
113568 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
In this second part of a series we attempt to construct an empirical model that can mimick all experimental observations made regarding the role of an alternative interleaved scan pattern in STEM imaging on the beam damage in a specific zeolite sample. We make use of a 2D diffusion model that describes the dissipation of the deposited beam energy in the sequence of probe positions that are visited during the scan pattern. The diffusion process allows for the concept of trying to ‘outrun’ the beam damage by carefully tuning the dwell time and distance between consecutively visited probe positions. We add a non linear function to include a threshold effect and evaluate the accumulated damage in each part of the image as a function of scan pattern details. Together, these ingredients are able to describe qualitatively all aspects of the experimental data and provide us with a model that could guide a further optimisation towards even lower beam damage without lowering the applied electron dose. We deliberately remain vague on what is diffusing here which avoids introducing too many sample specific details. This provides hope that the model can be applied also in sample classes that were not yet studied in such great detail by adjusting higher level parameters: a sample dependent diffusion constant and damage threshold. |
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Wos |
000832788000003 |
Publication Date |
0000-00-00 |
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Abbreviated Series Title |
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Series Volume |
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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 |
2.2 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
D.J., A.V, A.B. and J.V. acknowledge funding from FWO project G093417N (’Compressed sensing enabling low dose imaging in transmission electron microscopy’) and G042920N (’Coincident event detection for advanced spectroscopy in transmission electron microscopy’). This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 823717 ESTEEM3. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. J.V. acknowledges funding from GOA project “Solarpaint” of the University of Antwerp .; esteem3reported; esteem3jra; |
Approved |
Most recent IF: 2.2 |
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Call Number |
EMAT @ emat @c:irua:188535 |
Serial |
7071 |
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Author |
Nematollahi, P.; Barbiellini, B.; Bansil, A.; Lamoen, D.; Qingying, J.; Mukerjee, S.; Neyts, E.C. |
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Title |
Identification of a Robust and Durable FeN4CxCatalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
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Issue |
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Pages |
7541-7549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Although recent studies have advanced the understanding of pyrolyzed
Fe−N−C materials as oxygen reduction reaction (ORR) catalysts, the atomic and
electronic structures of the active sites and their detailed reaction mechanisms still remain unknown. Here, based on first-principles density functional theory (DFT) computations, we discuss the electronic structures of three FeN4 catalytic centers with different local topologies of the surrounding C atoms with a focus on unraveling the mechanism of their ORR activity in acidic electrolytes. Our study brings back a forgotten, synthesized pyridinic Fe−N coordinate to the community’s attention, demonstrating that this catalyst can exhibit excellent activity for promoting direct four-electron ORR through the addition of a fifth ligand such as −NH2, −OH, and −SO4. We also identify sites with good stability properties through the combined use of our DFT calculations and Mössbauer spectroscopy data. |
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Wos |
000823193100001 |
Publication Date |
2022-06-10 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS full record; WoS citing articles |
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Impact Factor |
12.9 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
Basic Energy Sciences, DE-FG02-07ER46352 ; Fonds Wetenschappelijk Onderzoek, 1261721N ; Opetus- ja Kulttuuriministeri?; Department of Energy, DE-EE0008416 ; |
Approved |
Most recent IF: 12.9 |
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Call Number |
EMAT @ emat @c:irua:189000 |
Serial |
7073 |
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Author |
Pedrazo-Tardajos, A.; Arslan Irmak, E.; Kumar, V.; Sánchez-Iglesias, A.; Chen, Q.; Wirix, M.; Freitag, B.; Albrecht, W.; Van Aert, S.; Liz-Marzán, L.M.; Bals, S. |
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Title |
Thermal Activation of Gold Atom Diffusion in Au@Pt Nanorods |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Understanding the thermal stability of bimetallic nanoparticles is of vital importance to preserve their functionalities during their use in a variety of applications. In contrast to well-studied bimetallic systems such as Au@Ag, heat-induced morphological and compositional changes in Au@Pt nanoparticles are insufficiently understood, even though Au@Pt is an important material for catalysis. To investigate the thermal instability of Au@Pt nanorods at temperatures below their bulk melting point, we combined in situ heating with two- and three-dimensional electron microscopy techniques, including three-dimensional energy-dispersive X-ray spectroscopy. The experimental results were used as input for molecular dynamics simulations, to unravel the mechanisms behind the morphological transformation of Au@Pt core–shell nanorods. We conclude that thermal stability is influenced not only by the degree of coverage of Pt on Au but also by structural details of the Pt shell. |
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Wos |
000819246800001 |
Publication Date |
2022-06-10 |
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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 |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
S.B., S.V.A., L.M.L.-M. and A.P.-T. acknowledge financial support from the European Commission under the Horizon 2020 Programme by grant nos. 731019 (EUSMI) and 823717 (ESTEEM3) and ERC Consolidator grant nos. 815128 (REALNANO) and 770887 (PICOMETRICS). L.M.L.-M. acknowledges funding from MCIN/AEI/10.13039/501100011033 through grants no. PID2020-117779RB-I00 and Maria de Maeztu Unit of Excellence no. MDM-2017-0720. The authors acknowledge the resources and services used for the simulations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government.; esteem3reported; esteem3JRA |
Approved |
Most recent IF: 17.1 |
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Call Number |
EMAT @ emat @c:irua:188540 |
Serial |
7072 |
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Author |
Fatermans, J.; Romolini, G.; Altantzis, T.; Hofkens, J.; Roeffaers, M.B.J.; Bals, S.; Van Aert, S. |
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Title |
Atomic-scale detection of individual lead clusters confined in Linde Type A zeolites |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
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Issue |
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Pages |
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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 |
Structural analysis of metal clusters confined in nanoporous materials is typically performed by X-ray-driven techniques. Although X-ray analysis has proved its strength in the characterization of metal clusters, it provides averaged structural information. Therefore, we here present an alternative workflow for bringing the characterization of confined metal clusters towards the local scale. This workflow is based on the combination of aberration-corrected transmission electron microscopy (TEM), TEM image simulations, and powder X-ray diffraction (XRD) with advanced statistical techniques. In this manner, we were able to characterize the clustering of Pb atoms in Linde Type A (LTA) zeolites with Pb loadings as low as 5 wt%. Moreover, individual Pb clusters could be directly detected. The proposed methodology thus enables a local-scale characterization of confined metal clusters in zeolites. This is important for further elucidation of the connection between the structure and the physicochemical properties of such systems. |
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Wos |
000809619900001 |
Publication Date |
0000-00-00 |
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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 |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
The authors acknowledge the Research Foundation Flanders through project fundings (FWO, G026718N, G050218N, ZW15_09-G0H6316N, and W002221N) and through a PhD scholarship to G.R. (grant 11C6920N), as well as iBOF-21-085 PERSIST. T.A. and S.V.A. acknowledge funding from the University of Antwerp Research fund (BOF). J.H. acknowledges the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as MPI fellow. M.R. acknowledges funding by the KU Leuven Research Fund (C14/19/079). S.B. and S.V.A. acknowledge funding from the European Research Council under the European Union’s Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128−REALNANO and No. 770887−PICOMETRICS). The authors thank Dr. D. Chernyshov for the collection of XRD measurements. |
Approved |
Most recent IF: 6.7 |
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Call Number |
EMAT @ emat @c:irua:189061 |
Serial |
7076 |
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Author |
Jenkinson, K.; Liz-Marzan, L.M.; Bals, S. |
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Title |
Multimode electron tomography sheds light on synthesis, structure, and properties of complex metal-based nanoparticles |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
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Volume |
34 |
Issue |
36 |
Pages |
2110394-19 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Electron tomography has become a cornerstone technique for the visualization of nanoparticle morphology in three dimensions. However, to obtain in-depth information about a nanoparticle beyond surface faceting and morphology, different electron microscopy signals must be combined. The most notable examples of these combined signals include annular dark-field scanning transmission electron microscopy (ADF-STEM) with different collection angles and the combination of ADF-STEM with energy-dispersive X-ray or electron energy loss spectroscopies. Here, the experimental and computational development of various multimode tomography techniques in connection to the fundamental materials science challenges that multimode tomography has been instrumental to overcoming are summarized. Although the techniques can be applied to a wide variety of compositions, the study is restricted to metal and metal oxide nanoparticles for the sake of simplicity. Current challenges and future directions of multimode tomography are additionally discussed. |
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Wos |
000831332200001 |
Publication Date |
2022-04-19 |
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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 |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.4 |
Times cited |
10 |
Open Access |
OpenAccess |
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Notes |
The authors thank the financial support of the European Research Council (ERC-AdG-2017 787510, ERC-CoG-2019 815128) and of the European Commission (EUSMI, Grant 731019 and ESTEEM3, Grant 823717). |
Approved |
Most recent IF: 29.4 |
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Call Number |
UA @ admin @ c:irua:189616 |
Serial |
7087 |
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Author |
Borah, R.; Smets, J.; Ninakanti, R.; Tietze, M.L.; Ameloot, R.; Chigrin, D.N.; Bals, S.; Lenaerts, S.; Verbruggen, S.W. |
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Title |
Self-assembled ligand-capped plasmonic Au nanoparticle films in the Kretschmann configuration for sensing of volatile organic compounds |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ACS applied nano materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
8 |
Pages |
acsanm.2c02524-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Films of close-packed Au nanoparticles are coupled electrodynamically through their collective plasmon resonances. This collective optical response results in enhanced light–matter interactions, which can be exploited in various applications. Here, we demonstrate their application in sensing volatile organic compounds, using methanol as a test case. Ordered films over several cm2 were obtained by interfacial self-assembly of colloidal Au nanoparticles (∼10 nm diameter) through controlled evaporation of the solvent. Even though isolated nanoparticles of this size are inherently nonscattering, when arranged in a close-packed film the plasmonic coupling results in a strong reflectance and absorbance. The in situ tracking of vapor phase methanol concentration through UV–vis transmission measurements of the nanoparticle film is first demonstrated. Next, in situ ellipsometry of the self-assembled films in the Kretschmann (also known as ATR) configuration is shown to yield enhanced sensitivity, especially with phase difference measurements, Δ. Our study shows the excellent agreement between theoretical models of the spectral response of self-assembled films with experimental in situ sensing experiments. At the same time, the theoretical framework provides the basis for the interpretation of the various observed experimental trends. Combining periodic nanoparticle films with ellipsometry in the Kretschmann configuration is a promising strategy toward highly sensitive and selective plasmonic thin-film devices based on colloidal fabrication methods for volatile organic compound (VOC) sensing applications. |
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Wos |
000834348300001 |
Publication Date |
2022-07-27 |
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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 |
2574-0970 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.9 |
Times cited |
11 |
Open Access |
OpenAccess |
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Notes |
R.B. acknowledges financial support from the University of Antwerp Special Research Fund (BOF) for a DOCPRO4 doctoral scholarship. J.S. acknowledges financial support from the Research Foundation Flanders (FWO) by a Ph.D. fellowship (11H8121N) . M.L.T. acknowledges financial support from the Research Foundation Flanders (FWO) by a senior postdoctoral fellowship (12ZK720N) . |
Approved |
Most recent IF: 5.9 |
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Call Number |
UA @ admin @ c:irua:189295 |
Serial |
7095 |
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Author |
De Backer, A.; Zhang, Z.; van den Bos, K.H.W.; Bladt, E.; Sánchez‐Iglesias, A.; Liz‐Marzán, L.M.; Nellist, P.D.; Bals, S.; Van Aert, S. |
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| |
Title |
Element Specific Atom Counting at the Atomic Scale by Combining High Angle Annular Dark Field Scanning Transmission Electron Microscopy and Energy Dispersive X‐ray Spectroscopy |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Small methods |
Abbreviated Journal |
Small Methods |
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| |
Volume |
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Issue |
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Pages |
2200875 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A new methodology is presented to count the number of atoms in multimetallic nanocrystals by combining energy dispersive X-ray spectroscopy (EDX) and high angle annular dark field scanning transmission electron microscopy (HAADF STEM). For this purpose, the existence of a linear relationship between the incoherent HAADF STEM and EDX images is exploited. Next to the number of atoms for each element in the atomic columns, the method also allows quantification of the error in the obtained number of atoms, which is of importance given the noisy nature of the acquired EDX signals. Using experimental images of an Au@Ag core–shell nanorod, it is demonstrated that 3D structural information can be extracted at the atomic scale. Furthermore, simulated data of an Au@Pt core–shell nanorod show the prospect to characterize heterogeneous nanostructures with adjacent atomic numbers. |
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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 |
000862072700001 |
Publication Date |
2022-09-30 |
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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 |
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Series Issue |
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Edition |
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| |
ISSN |
2366-9608 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.4 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
This work was supported by the European Research Council (Grant 770887 PICOMETRICS to S.V.A., Grant 815128 REALNANO to S.B., and Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0267.18N, G.0502.18N, G.0346.21N) and a postdoctoral grant to A.D.B.; esteem3reported; esteem3JRA |
Approved |
Most recent IF: 12.4 |
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| |
Call Number |
EMAT @ emat @c:irua:191570 |
Serial |
7109 |
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| Permanent link to this record |
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Author |
Yusupov, M.; Dewaele, D.; Attri, P.; Khalilov, U.; Sobott, F.; Bogaerts, A. |
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Title |
Molecular understanding of the possible mechanisms of oligosaccharide oxidation by cold plasma |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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| |
Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Cold atmospheric plasma (CAP) is a promising technology for several medical applications, including the removal of biofilms from surfaces. However, the molecular mechanisms of CAP treatment are still poorly understood. Here we unravel the possible mechanisms of CAP‐induced oxidation of oligosaccharides, employing reactive molecular dynamics simulations based on the density functional‐tight binding potential. Specifically, we find that the interaction of oxygen atoms (used as CAP‐generated reactive species) with cellotriose (a model system for the oligosaccharides) can break structurally important glycosidic bonds, which subsequently leads to the disruption of the oligosaccharide molecule. The overall results help to shed light on our experimental evidence for cellotriose CAP. This oxidation by study provides atomic‐level insight into the onset of plasma‐induced removal of biofilms, as oligosaccharides are one of the main components of biofilm. |
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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 |
000865844800001 |
Publication Date |
2022-10-11 |
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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 |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.5 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1200219N ; They also acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UA, where all computational work was performed. This study was financially supported by the Research Foundation–Flanders (FWO) (grant number 1200219N). |
Approved |
Most recent IF: 3.5 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:191404 |
Serial |
7113 |
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| Permanent link to this record |
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Author |
Ni, B.; Mychinko, M.; Gómez‐Graña, S.; Morales‐Vidal, J.; Obelleiro‐Liz, M.; Heyvaert, W.; Vila‐Liarte, D.; Zhuo, X.; Albrecht, W.; Zheng, G.; González‐Rubio, G.; Taboada, J.M.; Obelleiro, F.; López, N.; Pérez‐Juste, J.; Pastoriza‐Santos, I.; Cölfen, H.; Bals, S.; Liz‐Marzán, L.M. |
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Title |
Chiral Seeded Growth of Gold Nanorods Into 4‐Fold Twisted Nanoparticles with Plasmonic Optical Activity |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
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| |
Volume |
|
Issue |
|
Pages |
2208299 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A robust and reproducible methodology to prepare stable inorganic nanoparticles with chiral morphology might hold the key to the practical utilization of these materials. We describe herein an optimized chiral growth method to prepare 4-fold twisted gold nanorods, where the amino acid cysteine is used as a dissymmetry inducer. Four tilted ridges were found to develop on the surface of single-crystal nanorods upon repeated reduction of HAuCl4, in the presence of cysteine as the chiral inducer and ascorbic acid as a reducing agent. From detailed electron microscopy analysis of the crystallographic structures, we propose that dissymmetry results from the development of chiral facets in the form of protrusions (tilted ridges) on the initial nanorods, eventually leading to a twisted shape. The role of cysteine is attributed to assisting enantioselective facet evolution, which is supported by density functional theory simulations of the surface energies, modified upon adsorption of the chiral molecule. The development of R-type and S-type chiral structures (small facets, terraces, or kinks) would thus be non-equal, removing the mirror symmetry of the Au NR and in turn resulting in a markedly chiral morphology with high plasmonic optical activity. |
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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 |
000888886000001 |
Publication Date |
2022-10-14 |
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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 |
0935-9648 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
29.4 |
Times cited |
35 |
Open Access |
OpenAccess |
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| |
Notes |
This work was supported by the MCIN/AEI/10.13039/501100011033 (Grants PID2019-108954RB-I00, PID2020-117371RA-I00, PID2020-117779RB-I00, and Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency Grant No. MDM-2017-0720), Xunta de Galicia/FEDER (Grant GRC ED431C 2020/09) and the European Regional Development Fund (ERDF). M.M., W.H. and S.B. acknowledge financial support from the European Commission under the Horizon 2020 Programme by ERC Consolidator grant no. 815128 (REALNANO). W.A. acknowledges financial support from the research program of AMOLF, which is partly financed by the Dutch Research Council (NWO). J. M.-V. and N. L. thank the Spanish Ministry of Science and Innovation for financial support (RTI2018- 101394-B-I00 and Severo Ochoa Grant MCIN/AEI/10.13039/501100011033 CEX2019-000925-S) and the Barcelona Supercomputing Center-MareNostrum (BSC-RES) for providing generous computer resources. S.G.-G. acknowledges the MCIN. B. N. acknowledges a postdoctoral fellowship of the Alexander von Humboldt Foundation. G. G.-R. acknowledges the Deutsche Forschungsgemeinschaft (GO 3526/1-1) for financial support. H.C. thanks Deutsche Forschungsgemeinschaft (DFG) SFB 1214 project B1 for funding. G.C-Z. acknowledges National Natural Science Foundation of China (Grant No. 21902148). |
Approved |
Most recent IF: 29.4 |
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| |
Call Number |
EMAT @ emat @c:irua:191808 |
Serial |
7115 |
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| Permanent link to this record |
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Author |
Zhuo, X.; Mychinko, M.; Heyvaert, W.; Larios, D.; Obelleiro-Liz, M.; Taboada, J.M.; Bals, S.; Liz-Marzán, L.M. |
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Title |
Morphological and Optical Transitions during Micelle-Seeded Chiral Growth on Gold Nanorods |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Chiral plasmonics is a rapidly developing field where breakthroughs and unsolved problems coexist. We have recently reported binary surfactant-assisted seeded growth of chiral gold nanorods (Au NRs) with high chiroptical activity. Such a seeded-growth process involves the use of a chiral cosurfactant that induces micellar helicity, in turn driving the transition from achiral to chiral Au NRs, from both the morphological and the optical points of view. We report herein a detailed study on both transitions, which reveals intermediate states that were hidden so far. The correlation between structure and optical response is carefully analyzed, including the (linear and CD) spectral evolution over time, electron tomography, the impact of NR dimensions on their optical response, the variation of the absorption-to-scattering ratio during the evolution from achiral to chiral Au NRs, and the near-field enhancement related to chiral plasmon modes. Our findings provide further understanding of the growth process of chiral Au NRs and the associated optical changes, which will facilitate further study and applications of chiral nanomaterials. |
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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 |
000878324400001 |
Publication Date |
2022-10-26 |
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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 |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
17 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the European Research Council (ERC-AdG-4DbioSERS-787510 to L.M.L.-M. and ERC-CoG-REALNANO-815128 to S.B.) and the MCIN/AEI/10.13039/501100011033 (Grant PID2020-117779RB-I00). X.Z. acknowledges funding from the Juan de la Cierva fellowship (FJC2018-036104-I) and the University Development Fund (UDF01002665, CUHK-Shenzhen). D.L., M.O.-L., and J.M.T. acknowledge funding from the European Regional Development Fund (ERDF) and the Spanish Ministerio de Ciencia, Innovación y Universidades, under Projects PID2020-116627RB-C21 and PID2020-116627RB-C22, as well as from the ERDF/Galician Regional Government as part of the agreement for funding the Atlantic Research Center for Information and Communication Technologies (atlanTTic) and ERDF/Extremadura Regional Government under Projects IB18073 and GR18055. This work was performed in the framework of the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720). The authors acknowledge Dr. Guillermo González-Rubio for providing suggestions for synthesis and Dr. Irantzu Llarena for assisting with the CD measurements. |
Approved |
Most recent IF: 17.1 |
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Call Number |
EMAT @ emat @c:irua:191815 |
Serial |
7116 |
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Author |
De wael, A.; De Backer, A.; Yu, C.-P.; Sentürk, D.G.; Lobato, I.; Faes, C.; Van Aert, S. |
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Title |
Three Approaches for Representing the Statistical Uncertainty on Atom-Counting Results in Quantitative ADF STEM |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A decade ago, a statistics-based method was introduced to count the number of atoms from annular dark-field scanning transmission electron microscopy (ADF STEM) images. In the past years, this method was successfully applied to nanocrystals of arbitrary shape, size, and composition (and its high accuracy and precision has been demonstrated). However, the counting results obtained from this statistical framework are so far presented without a visualization of the actual uncertainty about this estimate. In this paper, we present three approaches that can be used to represent counting results together with their statistical error, and discuss which approach is most suited for further use based on simulations and an experimental ADF STEM image. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000854930500001 |
Publication Date |
2022-09-19 |
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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 |
1431-9276 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.8 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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 and No. 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A.D.w. and A.D.B. and projects G.0502.18N, G.0267.18N, and EOS 30489208. S.V.A. acknowledges TOP BOF funding from the University of Antwerp. The authors are grateful to L.M. Liz-Marzán (CIC biomaGUNE and Ikerbasque) for providing the samples. esteem3reported; esteem3jra |
Approved |
Most recent IF: 2.8 |
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Call Number |
EMAT @ emat @c:irua:190585 |
Serial |
7119 |
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Author |
Vega Ibañez, F.; Béché, A.; Verbeeck, J. |
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Title |
Can a programmable phase plate serve as an aberration corrector in the transmission electron microscope (TEM)? |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
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Issue |
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Pages |
Pii S1431927622012260-10 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Current progress in programmable electrostatic phase plates raises questions about their usefulness for specific applications. Here, we explore different designs for such phase plates with the specific goal of correcting spherical aberration in the transmission electron microscope (TEM). We numerically investigate whether a phase plate could provide down to 1 angstrom ngstrom spatial resolution on a conventional uncorrected TEM. Different design aspects (fill factor, pixel pattern, symmetry) were evaluated to understand their effect on the electron probe size and current density. Some proposed designs show a probe size () down to 0.66 angstrom, proving that it should be possible to correct spherical aberration well past the 1 angstrom limit using a programmable phase plate consisting of an array of electrostatic phase-shifting elements. |
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Corporate Author |
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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 |
000849975400001 |
Publication Date |
2022-09-21 |
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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 |
1431-9276 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.8 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
All authors acknowledge funding from the Flemish Research Fund under contract G042820N “Exploring adaptive optics in transmission electron microscopy”. J.V. acknowledges funding from the European Union’s Horizon 2020 Research Infrastructure – Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3 and from the University of Antwerp through a TOP BOF project.; esteem3reported; esteem3jra |
Approved |
Most recent IF: 2.8 |
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Call Number |
UA @ admin @ c:irua:190627 |
Serial |
7134 |
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Author |
de Paula Miranda, L. |
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Title |
Electronic transport in two dimensional systems with defects |
Type |
Doctoral thesis |
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Year |
2022 |
Publication |
|
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
104 p. |
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Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Abstract |
The pursuit for the next generation of nanodevices made scientists focus the attention to two dimensional materials. Experimental works of two dimensional materials are hardly free of structural defects, which, in turn, modify drastically the physical properties of its defect-free counterpart. In this work the presence of structural defects is study in two different materials. First, the dependence of the Hall, bend and longitudinal resistances to a perpendicular magnetic field and to vacancy defects in a four-terminal phosphorene single layer Hall bar is investigated. A tight-binding model in combination with the Landauer-Büttiker formalism is used to calculate the energy spectrum, the lead-to-lead transmissions, and the Hall and bend resistances of the system. It is shown that the terminals with zigzag edge orientation are responsible for the absence of quantized plateaus in the Hall resistance and peaks in the longitudinal resistance. A negative bend resistance in the ballistic regime is found due to the presence of high- and low- energy transport modes in the armchair and zigzag terminals, respectively. The system density of states, with single vacancy defects, shows that the presence of in-gap states is proportional to the number of vacancies. Quantized plateaus in the Hall resistance are only formed in a sufficiently clean system. The effects of different kinds of vacancies in the regime where the quantized plateaus are destroyed and a diffusive regime appears in the bend resistance are investigated. Next, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evidence of vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value. |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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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 |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:191340 |
Serial |
7151 |
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Author |
Van Hoecke, L.; Boeye, D.; Gonzalez‐Quiroga, A.; Patience, G.S.; Perreault, P. |
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Title |
Experimental methods in chemical engineering : computational fluid dynamics/finite volume method–CFD/FVM |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
The Canadian journal of chemical engineering |
Abbreviated Journal |
Can J Chem Eng |
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Volume |
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Issue |
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Pages |
1-17 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Computational fluid dynamics (CFD) applies numerical methods to solve transport phenomena problems. These include, for example, problems related to fluid flow comprising the Navier--Stokes transport equations for either compressible or incompressible fluids together with turbulence models and continuity equations for single and multi-component (reacting and inert) systems. The design space is first segmented into discrete volume elements (meshing). The finite volume method, the subject of this article, discretizes the equations in time and space to produce a set of non-linear algebraic expressions that are assigned to each volume element-cell. The system of equations is solved iteratively with algorithms like the semi-implicit method for pressure-linked equations (SIMPLE) and the pressure implicit splitting of operators (PISO). CFD is especially useful for testing multiple design elements because it is often faster and cheaper than experiments. The downside is that this numerical method is based on models that require validation to check their accuracy. According to a bibliometric analysis, the broad research domains in chemical engineering include: (1) dynamics and CFD-DEM (2) fluid flow, heat transfer and turbulence, (3) mass transfer and combustion, (4) ventilation and environment, and (5) design and optimization. Here, we review the basic theoretical concepts of CFD and illustrate how to set up a problem in the open-source software OpenFOAM to isomerize n-butane to i-butane in a notched reactor under turbulent conditions. We simulated the problem with 1000, 4000, and 16000 cells. According to the Richardson extrapolation, the simulation underestimates the adiabatic temperature rise by 7% with 16000 cells. |
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Place of Publication |
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Wos |
000859840100001 |
Publication Date |
2022-07-26 |
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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 |
0008-4034; 1939-019x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.1 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.1 |
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Call Number |
UA @ admin @ c:irua:189284 |
Serial |
7160 |
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Author |
Nicolau, F.; Gielis, J.; Simeone, A.L.; Simoes Lopes, D. |
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Title |
Exploring and selecting supershapes in virtual reality with line, quad, and cube shaped widgets |
Type |
P1 Proceeding |
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Year |
2022 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
21-28 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Supershapes are used in Parametric Design to model, literally, thou-sands of natural and man-made shapes with a single 6 parameter formula. However, users are left to probe such a rich yet dense collection of supershapes using a set of independent 1-D sliders. Some of the formula’s parameters are non-linear in nature, making them particularly difficult to grasp with conventional 1-D sliders alone. VR appears as a promising setting for Parametric Design with supershapes since it empowers users with more natural visual inspection and shape browsing techniques, with multiple solutions being displayed at once and the possibility to design more interesting forms of slider interaction. In this work, we propose VR shape widgets that allow users to probe and select supershapes from a multitude of solutions. Our designs take leverage on thumbnails, mini-maps, haptic feedback and spatial interaction, while supporting 1-D, 2-D and 3-D supershape parameter spaces. We conducted a user study (N = 18) and found that VR shape widgets are effective, more efficient, and natural than conventional VR 1-D sliders while also usable for users without prior knowledge on supershapes. We also found that the proposed VR widgets provide a quick overview of the main supershapes, and users can easily reach the desired solution without having to perform fine-grain handle manipulations. |
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Wos |
000828657500003 |
Publication Date |
2022-04-20 |
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978-1-6654-9617-9 |
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UA library record; WoS full record |
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OpenAccess |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:188471 |
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7161 |
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Author |
De Tommasi, E.; Rogato, A.; Caratelli, D.; Mescia, L.; Gielis, J. |
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Following the photons route : mathematical models describing the interaction of diatoms with light |
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H1 Book chapter |
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2022 |
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1-53 |
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H1 Book chapter; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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The interaction of diatoms with sunlight is fundamental in order to deeply understand their role in terrestrial ecology and biogeochemistry, essentially due to their massive contribution to global primary production through photosynthesis and its e↵ect on carbon, oxygen and silicon cycles. Following the journey of light through natural waters, its propagation through the intricate frustule micro- and nano-structure and, finally, its fate inside the photosynthetic machinery of the living cell requires several mathematical and computational models in order to accurately describe all the involved phenomena taking place at di↵erent space scales and physical regimes. In this chapter, we review the main analytical models describing the underwater optical field, the essential numerical algorithms for the study of photonic properties of the diatom frustule seen as a natural metamaterial, as well as the principal models describing photon harvesting in diatom plastids and methods for complex EM propagation problems and wave propagation in dispersive materials with multiple relaxation times. These mathematical methods will be integrated in a unifying geometric perspective. |
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978-1-119-74985-1 |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:186731 |
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7165 |
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Author |
Ricci, P.E.; Gielis, J. |
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Title |
From Pythagoras to Fourier and from geometry to nature |
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MA3 Book as author |
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Year |
2022 |
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146 p. |
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MA3 Book as author; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Publication Date |
2022-03-23 |
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978-90-832323-0-0; 978-90-832323-1-7 |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:186730 |
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7166 |
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Author |
Jiang, J. |
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Title |
Ginzburg-Landau dynamical simulations on the nonreciprocal transport properties of two-dimensional superconductors |
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Doctoral thesis |
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Year |
2022 |
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XII, 79 p. |
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Doctoral thesis; Condensed Matter Theory (CMT) |
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The nonreciprocal charge transport property which depends on the polarity of the applied current, such as the diode effect and the rectification effect, is of great importance for both theoretical research and engineering application. The nonreciprocal transport property in superconductors generally requires to break both the spatial inversion symmetry and the time-reversal symmetry, and therefore becomes one of the fundamental issues in superconductivity. Of particular interest, the superconducting diode effect, which exhibits one-way superconductivity, can potentially be applied to dissipationless diode devices, as a consequence has received extensive attention in recent years. In this Ph. D thesis, we simulate vortex dynamics with heat dissipation by numerically solving time-dependent Ginzburg-Landau equations and heat transfer equation. The nonreciprocal transport properties of the following three superconducting systems are studied. We study a superconducting film patterned with a conformal pinning array and find a giant rectification effect which is consistent with the experimental observation. In presence of the funneling effect due to the geometry of the conformal pinning array, Joule heating of the accumulating vortices creates hot spots and drives the sample to the normal state. Meanwhile, the density gradient of vortex does not match the gradient of pinning. The two mechanisms together lead to the giant rectification effect. We study the nonreciprocal charge transport property in a pinning-free superconducting nano-ring. We systematically calculate the response of the ratchet signal to various parameters in both D.C. and A.C. currents. By analyzing the vortex potential, we find that the nonreciprocal transport property is caused by the asymmetry potential barriers for vortex entry and exit. We study a superconductor/nanoscale-magnetic-dot hybrid structure. It takes advantage of the external current to control the nucleation of vortex-antivortex pairs, and can produce superconducting diode effect without applied magnetic fields. Our vortex dynamics simulation details the progress of the superconducting-normal phase transition due to motion of vortex pairs and heat dissipation. The nonreciprocal transport properties of the above three systems are all based on the broken symmetry of spatial inversion, which is caused by the anisotropic pinning array, the asymmetric geometry, and the nonuniform distribution of the magnetic field, respectively. The mechanisms we discuss in this thesis do not require special property of the materials and thus can be applied to any kinds of conventional superconductors. The present studies would provide solid theoretical basis for the future design and application of the dissipationless superconducting devices. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:188525 |
Serial |
7168 |
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Author |
Oliveira, M.C. |
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Title |
Influence of phase-separated domains on the permeability of oxidized lipid membranes |
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Doctoral thesis |
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Year |
2022 |
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Pages |
151 p. |
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Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Biological membranes are under constant attack of reactive oxygen and nitrogen species (RONS), which may lead to a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Because of that, nitro-oxidized lipids are also associated with several tumors and inflammatory and neurodegenerative diseases. Moreover, lipid oxidation may induce membrane phase-separated domains, which also drastically affect the membrane function. Evidence suggests that domain interfaces are “hot spots” for pore formation, but the underlying mechanisms remain elusive. There is an urgent need for an improved understanding of oxidation-induced phase separation on membrane properties. Likewise, the molecular structure at domain interfaces still needs to be elucidated. To evaluate the effect of lipid nitro-oxidation on the permeability of single-phase (homogeneous) and phase-separated (heterogeneous) phospholipid bilayers (PLBs), we performed atomistic molecular dynamics (MD) simulations using: (1) single-phase PLBs composed of several isomers of nitrated and/or oxidized lipids; (2) phase-separated PLBs composed of coexisting liquid ordered (Lo) and liquid disordered (Ld) domains, where the Ld domain is composed of non-oxidized and/or oxidized lipids. Our results show that nitrated lipids increase the membrane permeability of single-phase PLBs by three-fold compared to oxidized lipids. In addition, we show that oxidized lipids in the presence of nitrated lipids decrease the membrane permeability, suggesting an interaction between nitrated and oxidized lipids. Overall, the permeability of single-phase and phase-separated PLBs was comparable, and the presence of oxidized lipids increases the membrane permeability only in single-phase PLBs. Despite the latter, the presence of only 1.5% of lipid aldehydes at the Lo/Ld domain interfaces of phase-separated PLBs was able to increase the membrane permeability. In consequence of this, we also performed coarse-grained MD simulations to evaluate whether lipid aldehydes have a preference to accumulate at the interface between Lo/Ld domains. Our results show that lipid aldehydes derived from mono-unsaturated lipids accumulate at the interface, but those derived from poly-unsaturated lipids remain in the Ld domain. This study is of interest for photodynamic therapy and plasma medicine for cancer treatment, to understand the effects caused by RONS in cell membranes. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:191039 |
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7173 |
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Author |
Hao, Y. |
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Title |
A joint experimental-modeling study of the structure and properties of functional molecular monolayers for the control of organic crystal growth |
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Doctoral thesis |
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Year |
2022 |
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xiii, 174 p. |
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Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Among all types of discovered crystals, those formed by organic molecules show the greatest diversity, which results from the intrinsic complexity of the organic molecules and the weak interactions between them. Even for a given compound, different crystal structures can exist. This feature is referred to as polymorphism in the modern crystallographic context and those different crystal forms are called polymorphs. In reality, the crystallization of organic molecules is often performed at the surface of a substrate, giving rise to heterogeneous crystallization. Except for the well-known catalyzing effects, the existence of substrates brings more possibilities to the polymorphic behaviors of organic molecules, promoting the formation of new polymorphs that are only stable in the vicinity of the substrates. For this reason, these new polymorphic forms are often described as substrate-induced polymorphs (SIPs). It is of great importance to understand the formation of SIPs for organic molecules as it has been reported that SIPs can show superior properties with respect to their bulk form counterparts. Up to now, most studies focus on the identifying and characterizing the presence of SIPs, which relies mainly on X-ray diffraction techniques. However, a detailed explanation about the origin of SIPs is still missing. In this work, we have combined several powerful experimental characterization techniques, including X-ray diffraction, transmission electron microscopy (TEM) and scanning tunneling microscopy (STM) in order to reach an integrated view over the formation of SIPs. These experimental studies are strongly supported by computational chemistry simulations, such as density functional theory and molecular dynamics. A big advantage of using atomistic simulations is that it enables the possibility to predict a priori the crystal structures of SIPs and to establish a posteriori the general rules for the formation of SIPs. In practice, this thesis employs state-of-art atomistic simulation approaches in order to bridge substrate-induced polymorphism with a conceptually-connected research area: the self-assembly of molecular networks (SAMNs), also called 2D crystallization. Unlike SIPs, which extend at least several molecular layers, SAMNs are composed of a single layer of molecules with ordered packing. Our simulations have enabled a more comprehensive understanding about the role of substrate during the formation of SIPs and we elucidate how the positional and orientational order of molecules propagates from the substrate to the upper 2D and even 3D crystal layers. In this way, a fundamental understanding of the substrate-induced crystallization is gained by connecting 2D and 3D crystallization using substrate-induced approaches. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:191758 |
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7176 |
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Loomba, V.; Pourfallah, H.; Olsen, J.E.; Einarsrud, K.E. |
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Lab-scale physical model experiments to understand the effect of particle bed on tapping flow rates |
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P1 Proceeding |
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2022 |
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159-170 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Publication Date |
2022-02-03 |
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978-3-030-92543-7; 2367-1181; 2367-1696; 978-3-030-92546-8; 978-3-030-92544-4 |
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UA @ admin @ c:irua:186090 |
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7177 |
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Vanmeert, F.; De Meyer, S.; Gestels, A.; Clerici, E.A.; Deleu, N.; Legrand, S.; Van Espen, P.; Van der Snickt, G.; Alfeld, M.; Dik, J.; Monico, L.; De Nolf, W.; Cotte, M.; Gonzalez, V.; Saverwyns, S.; Depuydt-Elbaum, L.; Janssens, K. |
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Non-invasive and non-destructive examination of artists’ pigments, paints and paintings by means of X-ray imaging methods |
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H1 Book chapter |
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2022 |
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317-357 |
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H1 Book chapter; Art; Antwerp Cultural Heritage Sciences (ARCHES); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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Recent studies in which X-ray beams of (sub)micrometre to millimetre dimensions have been used for non-destructive analysis and characterization of pigments, minute paint samples and/or entire paintings from fifteenth to twentieth century artists are discussed. The overview presented encompasses the use of laboratory and synchrotron radiation-based instrumentation and deals with the use of several variants of X-ray fluorescence (XRF) as a method of elemental analysis and imaging as well as with the combined use with X-ray diffraction (XRD). Microscopic XRF (μ-XRF) is a variant of the XRF method able to visualize the elemental distribution of key elements, mostly metals, on the scale from 1 μm to 100 μm present inside multi-layered micro samples taken from paintings. In the context of the characterization of artists’ pigments subjected to natural degradation, in many cases the use of methods limited to elemental analysis or imaging does not suffice to elucidate the chemical transformations that have taken place. However, at synchrotron facilities, combinations of μ-XRF with related methods such as μ-XAS (microscopic X-ray absorption spectroscopy) and μ-XRD have proven themselves to be very suitable for such studies. Since microscopic investigation of a relatively limited number of minute paint samples may not yield representative information about the complete artefact they were taken from, several methods for macroscopic, non-invasive imaging have recently been developed. Combined macroscopic XRF/XRD scanning is able to provide a fairly complete overview of the inorganic pigments employed to create a work of art, to answer questions about ongoing degradation phenomena and about its authenticity. As such these newly developed non-invasive and highly specific imaging methods are of interest for many cultural heritage stakeholders. |
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Publication Date |
2022-09-08 |
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978-3-030-86864-2 |
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UA library record |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:190777 |
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7183 |
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Author |
Borah, R. |
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Title |
Photoactive nanostructures : from single plasmonic nanoparticles to self-assembled films |
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Doctoral thesis |
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2022 |
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xxxiv, 220 p. |
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Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Photoactive nanoparticles and their light-driven applications have gained tremendous scientific attention towards remediation of the global environmental problems, meeting alternative energy demands, and other new technological discoveries. The research work presented in this dissertation includes a fundamental investigation of such nanoparticles to gain deeper insights that will ultimately benefit their application. In particular, the study of plasmonic metal nanoparticles and metal oxide nanoparticles for light driven applications is the major theme of this work. The investigation begins with isolated plasmonic Au and Ag nanoparticles, followed by a natural extension to nanoparticle clusters, and then further to nanoparticle films. Next, the application of such plasmonic nanoparticle films for gaseous phase sensing of volatile organic compounds is explored. Finally, the film formation of metal-oxide nanoparticles by self-assembly is investigated for the fabrication of photoactive functional interfaces. The fundamental theoretical investigation of the isolated plasmonic nanoparticles encompasses alloy and core-shell nanostructures of Au-Ag bimetallic compositions. First, the optical properties of bimetallic alloy and core-shell nanoparticles are compared for different structures such as nanospheres, nanotriangles and nanorods. Based on the optical properties, the photothermal properties of these nanostructures are also evaluated for relevant light-driven applications. Further, to bridge the gap between the theoretical and experimental optical properties of colloidal plasmonic nanoparticles, the effect of different statistical parameters pertaining to the particle size distribution is studied. Going from isolated nanoparticles to nanoparticle clusters, the changes in the optical properties of plasmonic nanoparticles when they form finite clusters is investigated. A strong effect of clustering on the absorption intensities of the nanoparticles and hence, on the photothermal properties is found. Next, for the study of plasmonic nanoparticle infinite arrays, Au and Ag nanoparticles films are experimentally obtained by the self-assembly at the air-ethylene glycol interface. Upon further validation of the computational models with the experimental optical properties of these films, the near-field and far-field optical response of the plasmonic nanoparticle arrays is investigated. An application of the self-assembled Au nanoparticle film is then demonstrated in the sensing of volatile organic compounds (VOCs). Finally, the focus is shifted from plasmonic nanoparticles to metal oxide nanoparticles for their self-assembly at the air-water interface to obtain self-assembled films. For this, the hydrophobic functionalization of four metal oxides nanoparticles namely, TiO2, ZnO, WO3 and CuO is investigated. The insights from this work is useful for the design and fabrication of functional nanoparticles and interfaces for light driven applications. |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:189155 |
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7188 |
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Van Hal, M.; Lenaerts, S.; Verbruggen, S.W. |
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Photocatalytic soot degradation under UV and visible light |
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A1 Journal article |
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2022 |
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Environmental Science and Pollution Research |
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Environ Sci Pollut R |
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1-11 |
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A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Particulate matter is one of the most persistent global air pollutants that is causing health problems, climate disturbance and building deterioration. A sustainable technique that is able to degrade soot using (sun)light is photocatalysis. Currently, research on photocatalytic soot oxidation focusses on large band gap TiO2-based photocatalysts and thus requires the use of UV light. It would prove useful if visible light, and thus a larger fraction of the (freely available) solar spectrum, could additionally be utilised to drive this process. In this work, a visible light-active photocatalyst, WO3, is benchmarked to TiO2 under both UV and visible light. At the same time, the versatility and drastic improvement of a recently introduced digital image-based soot degradation detection method are demonstrated. An additional step correcting for non-soot related catalyst colour changes is applied, resulting in accurate detection and quantification of soot degradation for all studied photocatalysts, even for materials such as WO3 that are inherently coloured. With this study, we aim to broaden the scope of photocatalytic soot oxidation technology to visible light-active photocatalyst. Along with this study, we provide a versatile soot degradation detection methodology based on digital image analysis that is made widely applicable. |
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000871854600010 |
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2022-10-25 |
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0944-1344; 1614-7499 |
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UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.8 |
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OpenAccess |
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Most recent IF: 5.8 |
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Call Number |
UA @ admin @ c:irua:191275 |
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7189 |
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van 't Veer, K.C. |
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Plasma kinetics modelling of nitrogen fixation : ammonia synthesis in dielectric barrier discharges with catalysts |
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Doctoral thesis |
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2022 |
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241 p. |
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Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ammonia (NH3) synthesis is crucial for the production of artificial fertilizer and is carried out through the Haber-Bosch process. With an energy consumption of 30 GJ/t-NH3 and the emission of 2 kg-CO2/kg-NH3, ammonia is the chemical with the largest environmental footprint. Haber-Bosch operates under high pressure and high temperature conditions. Plasma technology potentially allows greener ammonia production. Dielectric barrier discharges are a popular plasma source in which a catalyst is easily incorporated. The combination of plasma and catalyst can circumvent the harsh reaction conditions of the Haber-Bosch process. Plasma kinetics modelling is used to gain insight into the mechanisms of such plasma-catalytic systems. Special attention is given to the instantaneous power absorbed by the electrons, the relevant fraction of the microdischarges and the discharge volumes. The importance of vibrational excitation is investigated. Depending on the exact discharge conditions, it was found that both the strong microdischarges and vibrational excitation can be simultaneously important for the ammonia yield. The temporal behavior of filamentary dielectric barrier discharges was explicitly taken into account. Ammonia was found to decompose during the microdischarges due to electron impact dissociation. At the same time atomic nitrogen and other excited species are created. Those reactive species recombine to ammonia in the afterglow through various elementary Eley-Rideal and Langmuir-Hinshelwood surface reaction steps with a net ammonia gain. Finally, the concept of the fraction of microdischarges was generalized. It directly represents the efficiency with which the applied electric power is transferred to each individual particle in the plasma reactor. It is argued that any type of spatial or temporal non-uniformity of the plasma will cause unequal treatment of the gas molecules in the reactor, corresponding to a lower efficiency at which the power is transferred to the gas molecules. All of those insights aid in an increased understanding of plasma-catalytic ammonia synthesis as a potential green chemistry solution to the synthesis of ammonia on small scale. |
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Most recent IF: NA |
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UA @ admin @ c:irua:188246 |
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7193 |
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Author |
Spanoghe, J. |
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Purple bacteria cultivation on light, carbon dioxide and hydrogen gas : exploring and tuning the potential for microbial food production |
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Doctoral thesis |
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2022 |
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vi, 207 p. |
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Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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The human population is projected to grow to 9.7 billion by 2050, resulting in an estimated increase in protein demand of 50%. From an environmental perspective, the current and future demand of protein cannot be sustainably met as the conventional food production chain is severely altering biogeochemical cycles of nitrogen and phosphorus, biodiversity and land-use, with flows towards the biosphere and oceans that are exceeding the planetary boundaries. Microbial protein (protein derived from microorganisms) has been suggested as an excellent sustainable protein source, a fortiori when produced in a land- and fossil free manner. The photoautohydrogenotrophic cultivation (i.e. with light, CO2 and H2) of purple bacteria links up perfectly with the upcoming green electrification of industry (green H2) and the need for carbon capture and utilization. However, this metabolism represented a gap in literature, and thus this thesis aimed to establish a basic knowledge platform on its kinetic, stoichiometric and nutritional performance. At first, three originally photoheterotrophically enriched purple bacteria were studied of which Rhodobacter capsulatus reached the highest protein productivity of 0.16 g protein/L/d, which aligned well with the commonly-known photoautotrophic microalgae. Moreover, a full dietary essential amino acid match was found for human food, while the fatty acid content was dominated by the health-stimulating vaccenic acid (82-86%). Lastly, the achieved protein yield in photoautohydrogenotrophic purple bacteria was 2.3 times higher compared to hydrogen oxidizing bacteria, indicating a resource-efficient use of H2. Next, a photoautohydrogenotrophic enrichment of wastewater treatment microbiomes was performed in search for specialist species. While the isolates of this enrichment showed improvements in their performance during acclimation, the kinetic and nutritional performance of Rhodobacter capsulatus still excelled. Subsequently, the influence of nutrient limitations (C or N) and nitrogen gas fixation was studied on the nutritional tuning potential. Both the limitations as well as the N2 fixation resulted in the shift of the essential amino acid profiles. Additionally, the limitations significantly decreased the pigment content, while an increase in the storage of poly-P was seen in case of carbon limitations. The next major challenge was the production intensification in a photobioreactor of which the design was linked to minimizing both H2 and light limitations. The chosen bubble-column photobioreactor already resulted in a doubled biomass productivity. Finally, the remaining technological and non-technological challenges ahead for the production of a high-value, cost-efficient, environment-friendly microbial protein that complies with legislative requirements and appeals to future consumers were discussed. |
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978-90-5728-741-1 |
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Most recent IF: NA |
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UA @ admin @ c:irua:188233 |
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7198 |
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Guo, A.; Bai, H.; Liang, Q.; Feng, L.; Su, X.; Van Tendeloo, G.; Wu, J. |
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Resistive switching in Ag₂Te semiconductor modulated by Ag+-ion diffusion and phase transition |
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2022 |
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Advanced Electronic Materials |
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Adv Electron Mater |
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2200850-2200858 |
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A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Memristors are considered to be the fourth circuit element and have great potential in areas like logic operations, information storage, and neuromorphic computing. The functional material in a memristor, which has a nonlinear resistance, is the key component to be developed. Herein, resistive switching is demonstrated and the structural evolutions in Ag2Te are examined under an external electric field. It is shown that the electroresistance effect is originating from an electronically triggered phase transition together with directional Ag+-ion diffusion. Using in situ transmission electron microscopy, the phase transition from the monoclinic alpha-Ag2Te into the face-centered cubic beta-Ag2Te, accompanied by a change in resistance, is directly observed. Diffusion of Ag+-ions modulates the localized density of Ag+-ion vacancies, leading to a change in electrical conductivity and influences the threshold voltage to trigger the phase transition. During the electric field-driven phase transition, the spontaneous and localized multiple polarizations from the low-symmetry alpha-Ag2Te (referring to an antiferroelectric structure) are vanishing in the cubic beta-Ag2Te (referring to a paraelectric structure). The abrupt resistance change of thin Ag2Te caused by the phase transition and modulated by the applied electric field demonstrates its great potential as functional material in volatile memory and memristors with a low-energy consumption. |
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000855728500001 |
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2022-09-21 |
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2199-160x |
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6.2 |
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Not_Open_Access |
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Most recent IF: 6.2 |
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UA @ admin @ c:irua:190582 |
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7203 |
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