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Author |
van der Snickt, G.; Dooley, K.A.; Sanyova, J.; Dubois, H.; Delaney, J.K.; Gifford, E.M.; Legrand, S.; Laquiere, N.; Janssens, K. |
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Title |
Dual mode standoff imaging spectroscopy documents the painting process of the Lamb of God in the Ghent Altarpiece by J. and H. Van Eyck |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Science Advances |
Abbreviated Journal |
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Volume |
6 |
Issue |
31 |
Pages |
eabb3379 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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Abstract |
The ongoing conservation treatment program of the Ghent Altarpiece by Hubert and Jan Van Eyck, one of the iconic paintings of the west, has revealed that the designs of the paintings were changed several times, first by the original artists, and then during later restorations. The central motif, The Lamb of God, representing Christ, plays an essential iconographic role, and its depiction is important. Because of the prevalence of lead white, it was not possible to visualize the Van Eycks' original underdrawing of the Lamb, their design changes, and the overpaint by later restorers with a single spectral imaging modality. However, by using elemental (x-ray fluorescence) and molecular (infrared reflectance) imaging spectroscopies, followed by analysis of the resulting data cubes, the necessary chemical contrast could be achieved. In this way, the two complementary modalities provided a more complete picture of the development and changes made to the Lamb. |
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Wos  |
000556543100033 |
Publication Date |
2020-07-29 |
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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 |
2375-2548 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.6 |
Times cited |
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Open Access |
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Notes |
; This research was part of the activities of the Chair on Advanced Imaging Techniques for the Arts, established by the Baillet Latour fund. In addition, it was supported by the Belgian Science Policy Office (Project MO/39/011) and the Gieskes-Strijbis fund. We are also indebted to the BOF-GOA SOLARPaint project of the University of Antwerp Research Council and to FWO (Brussels) projects G056619N and G054719N. J.K.D. and K.A.D. acknowledge support from the National Gallery of Art. ; |
Approved |
Most recent IF: 13.6; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:171270 |
Serial |
6494 |
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Author |
Nord, M.; Webster, R.W.H.; Paton, K.A.; McVitie, S.; McGrouther, D.; MacLaren, I.; Paterson, G.W. |
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Title |
Fast pixelated detectors in scanning transmission electron microscopy. Part I: data acquisition, live processing, and storage |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Microscopy And Microanalysis |
Abbreviated Journal |
Microsc Microanal |
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Volume |
26 |
Issue |
4 |
Pages |
Pii S1431927620001713-666 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The use of fast pixelated detectors and direct electron detection technology is revolutionizing many aspects of scanning transmission electron microscopy (STEM). The widespread adoption of these new technologies is impeded by the technical challenges associated with them. These include issues related to hardware control, and the acquisition, real-time processing and visualization, and storage of data from such detectors. We discuss these problems and present software solutions for them, with a view to making the benefits of new detectors in the context of STEM more accessible. Throughout, we provide examples of the application of the technologies presented, using data from a Medipix3 direct electron detector. Most of our software are available under an open source licence, permitting transparency of the implemented algorithms, and allowing the community to freely use and further improve upon them. |
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Wos |
000555537900004 |
Publication Date |
2020-07-06 |
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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 |
4 |
Open Access |
OpenAccess |
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Notes |
; The performance of this work was mainly supported by the Engineering and Physical Sciences Research Council (EPSRC) of the UK via the project “Fast Pixel Detectors: a paradigm shift in STEM imaging” (grant no. EP/M009963/1). G.W.P. received additional support from the EPSRC under grant no. EP/M024423/1. M.N. received additional support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement no. 838001. The studentship of R.W.H.W. was supported by the EPSRC Doctoral Training Partnership grant no. EP/N509668/1. S.McV. was supported by EPSRC grant no. EP/M024423/1. I.M. was supported by EPSRC grant no. EP/M009963/1. The studentship of K.A.P. was funded entirely by the UK Science and Technology Facilities Council (STFC) Industrial CASE studentship “Next2 TEM Detection” (no. ST/P002471/1) with Quantum Detectors Ltd. as the industrial partner. D.McG. was also supported by EPSRC grant no. EP/M009963/1. As an inventor of intellectual property related to the MERLIN detector hardware, he is a beneficiary of the license agreement between the University of Glasgow and Quantum Detectors Ltd. The development of the integration of TopSpin with the Merlin readout of the Medipix3 camera has been performed with the aid of financial assistance from the EPSRC under grant no. EP/R511705/1 and through direct collaboration between NanoMEGAS and Quantum Detectors Ltd. ; |
Approved |
Most recent IF: 2.8; 2020 IF: 1.891 |
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Call Number |
UA @ admin @ c:irua:171185 |
Serial |
6518 |
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Author |
Paulus, A.; Hendrickx, M.; Bercx, M.; Karakulina, O.M.; Kirsanova, M.A.; Lamoen, D.; Hadermann, J.; Abakumov, A.M.; Van Bael, M.K.; Hardy, A. |
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Title |
An in-depth study of Sn substitution in Li-rich/Mn-rich NMC as a cathode material for Li-ion batteries |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal of the Chemical Society : Dalton transactions |
Abbreviated Journal |
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Volume |
49 |
Issue |
30 |
Pages |
10486-10497 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Layered Li-rich/Mn-rich NMC (LMR-NMC) is characterized by high initial specific capacities of more than 250 mA h g(-1), lower cost due to a lower Co content and higher thermal stability than LiCoO2. However, its commercialisation is currently still hampered by significant voltage fade, which is caused by irreversible transition metal ion migration to emptied Li positionsviatetrahedral interstices upon electrochemical cycling. This structural change is strongly correlated with anionic redox chemistry of the oxygen sublattice and has a detrimental effect on electrochemical performance. In a fully charged state, up to 4.8 Vvs.Li/Li+, Mn4+ is prone to migrate to the Li layer. The replacement of Mn4+ for an isovalent cation such as Sn4+ which does not tend to adopt tetrahedral coordination and shows a higher metal-oxygen bond strength is considered to be a viable strategy to stabilize the layered structure upon extended electrochemical cycling, hereby decreasing voltage fade. The influence of Sn4+ on the voltage fade in partially charged LMR-NMC is not yet reported in the literature, and therefore, we have investigated the structure and the corresponding electrochemical properties of LMR-NMC with different Sn concentrations. We determined the substitution limit of Sn4+ in Li1.2Ni0.13Co0.13Mn0.54-xSnxO2 by powder X-ray diffraction and transmission electron microscopy to be x approximate to 0.045. The limited solubility of Sn is subsequently confirmed by density functional theory calculations. Voltage fade for x= 0 andx= 0.027 has been comparatively assessed within the 3.00 V-4.55 V (vs.Li/Li+) potential window, from which it is concluded that replacing Mn4+ by Sn4+ cannot be considered as a viable strategy to inhibit voltage fade within this window, at least with the given restricted doping level. |
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Wos |
000555330900018 |
Publication Date |
2020-07-09 |
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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 |
0300-9246; 1477-9226; 1472-7773 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; The authors acknowledge Research Foundation Flanders (FWO) project number G040116N for funding. The authors are grateful to Dr Ken Elen and Greet Cuyvers (imo-imomec, UHasselt and imec) for respectively preliminary PXRD measurements and performing ICP-AES on the monometal precursors. Dr Dmitry Rupasov (Skolkovo Institute of Science and Technology) is acknowledged for performing TGA measurements on the metal sulfate precursors. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4; 2020 IF: 4.029 |
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Call Number |
UA @ admin @ c:irua:171149 |
Serial |
6450 |
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Author |
Wiorek, A.; Parrilla, M.; Cuartero, M.; Crespo, G.A. |
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Title |
Epidermal patch with glucose biosensor : pH and temperature correction toward more accurate sweat analysis during sport practice |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
92 |
Issue |
14 |
Pages |
10153-10161 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
We present an epidermal patch for glucose analysis in sweat incorporating for the first time pH and temperature correction according to local dynamic fluctuations in sweat during on-body tests. This sort of correction is indeed the main novelty of the paper, being crucial toward reliable measurements in every sensor based on an enzymatic element whose activity strongly depends on pH and temperature. The results herein reported for corrected glucose detection during on-body measurements are supported by a two-step validation protocol: with the biosensor operating off- and on-bodily, correlating the results with UV-vis spectrometry and/or ion chromatography. Importantly, the wearable device is a flexible skin patch that comprises a microfluidic cell designed with a sweat collection zone coupled to a fluidic channel in where the needed electrodes are placed: glucose biosensor, pH potentiometric electrode and a temperature sensor. The glucose biosensor presents a linear range of response within the expected physiological levels of glucose in sweat (10-200 mu M), and the calibration parameters are dynamically adjusted to any change in pH and temperature during the sport practice by means of a new “correction approach”. In addition, the sensor displays a fast response time, appropriate selectivity, and excellent reversibility. A total of 9 validated on-body tests are presented: the outcomes revealed a great potential of the wearable glucose sensor toward the provision of reliable physiological data linked to individuals during sport activity. In particular, the developed “correction approach” is expected to impact into the next generation of wearable devices that digitalize physiological activities through chemical information in a trustable manner for both sport and healthcare applications. |
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Wos |
000554986200089 |
Publication Date |
2020-06-26 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:175265 |
Serial |
7931 |
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Author |
Liu, J.-W.; Wu, S.-M.; Wang, L.-Y.; Tian, G.; Qin, Y.; Wu, J.-X.; Zhao, X.-F.; Zhang, Y.-X.; Chang, G.-G.; Wu, L.; Zhang, Y.-X.; Li, Z.-F.; Guo, C.-Y.; Janiak, C.; Lenaerts, S.; Yang, X.-Y. |
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Title |
Pd/Lewis acid synergy in macroporous Pd@Na-ZSM-5 for enhancing selective conversion of biomass |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemcatchem |
Abbreviated Journal |
Chemcatchem |
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Volume |
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Issue |
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Pages |
1-6 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Pd nanometal particles encapsulated in macroporous Na-ZSM-5 with only Lewis acid sites have been successfully synthesized by a steam-thermal approach. The synergistic effect of Pd and Lewis acid sites have been investigated for significant enhancement of the catalytic selectivity towards furfural alcohol in furfural hydroconversion. |
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Wos |
000554645800001 |
Publication Date |
2020-07-11 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1867-3880; 1867-3899 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.5 |
Times cited |
1 |
Open Access |
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Notes |
; We acknowledge a joint DFG-NSFC project (DFG JA466/39-1, NSFC grant 51861135313). This work was also supported by National Key R&D Program of China (2017YFC1103800), NSFC (U1662134, 21711530705), Jilin Province Science and Technology Development Plan (20180101208JC), HPNSF (2016CFA033), FRFCU (19lgzd16) and ISTCP (2015DFE52870). ; |
Approved |
Most recent IF: 4.5; 2020 IF: 4.803 |
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Call Number |
UA @ admin @ c:irua:171178 |
Serial |
6579 |
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Author |
Sabani, D.; Bacaksiz, C.; Milošević, M.V. |
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Title |
Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
1 |
Pages |
014457-14458 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites. |
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Wos |
000554409500002 |
Publication Date |
2020-07-31 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171203 |
Serial |
6448 |
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Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
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Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
10 |
Issue |
46 |
Pages |
27743-27751 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
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Wos |
000553911800053 |
Publication Date |
2020-07-24 |
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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 |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
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Author |
Quan, L.N.; Ma, D.; Zhao, Y.; Voznyy, O.; Yuan, H.; Bladt, E.; Pan, J.; de Arquer, F.P.G.; Sabatini, R.; Piontkowski, Z.; Emwas, A.-H.; Todorovic, P.; Quintero-Bermudez, R.; Walters, G.; Fan, J.Z.; Liu, M.; Tan, H.; Saidaminov, M., I; Gao, L.; Li, Y.; Anjum, D.H.; Wei, N.; Tang, J.; McCamant, D.W.; Roeffaers, M.B.J.; Bals, S.; Hofkens, J.; Bakr, O.M.; Lu, Z.-H.; Sargent, E.H. |
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Title |
Edge stabilization in reduced-dimensional perovskites |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
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Volume |
11 |
Issue |
1 |
Pages |
170 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Reduced-dimensional perovskites are attractive light-emitting materials due to their efficient luminescence, color purity, tunable bandgap, and structural diversity. A major limitation in perovskite light-emitting diodes is their limited operational stability. Here we demonstrate that rapid photodegradation arises from edge-initiated photooxidation, wherein oxidative attack is powered by photogenerated and electrically-injected carriers that diffuse to the nanoplatelet edges and produce superoxide. We report an edge-stabilization strategy wherein phosphine oxides passivate unsaturated lead sites during perovskite crystallization. With this approach, we synthesize reduced-dimensional perovskites that exhibit 97 +/- 3% photoluminescence quantum yields and stabilities that exceed 300 h upon continuous illumination in an air ambient. We achieve green-emitting devices with a peak external quantum efficiency (EQE) of 14% at 1000 cd m(-2); their maximum luminance is 4.5 x 10(4) cd m(-2) (corresponding to an EQE of 5%); and, at 4000 cd m(-2), they achieve an operational half-lifetime of 3.5 h. |
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Wos |
000551458200001 |
Publication Date |
2020-01-10 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
16.6 |
Times cited |
147 |
Open Access |
OpenAccess |
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Notes |
; This publication is based in part on work supported by an award (KUS-11-009-21) from the King Abdullah University of Science and Technology (KAUST), by the Ontario Research Fund Research Excellence Program, by the Ontario Research Fund (ORF), by the Natural Sciences and Engineering Research Council (NSERC) of Canada, and by the US Department of Navy, Office of Naval Research (Grant Award No. N00014-17-12524). H.Y. acknowledges the Research Foundation-Flanders (FWO Vlaanderen) for a postdoctoral fellowship. E.B. gratefully acknowledges financial support by the Research Foundation-Flanders (FWO Vlaanderen). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #815128-REALNANO). M.B.J.R. and J.H. acknowledge the Research Foundation-Flanders (FWO, Grants G.0962.13, G.0B39.15, AKUL/11/14 and G0H6316N), KU Leuven Research Fund (C14/15/053) and the European Research Council under the European Union's Seventh Framework Programme (FP/2007-2013)/ ERC Grant Agreement No. [307523], ERC-Stg LIGHT to M.B.J.R. DFT calculations were performed on the IBM BlueGene Q supercomputer with support from the Southern Ontario Smart Computing Innovation Platform (SOSCIP). M.I.S. acknowledges the Banting Postdoctoral Fellowship program from the Natural Sciences and Engineering Research Council of Canada (NSERC). H.T. acknowledges the Netherlands Organisation for Scientific Research (NWO) for a Rubicon grant (680-50-1511). ; sygma |
Approved |
Most recent IF: 16.6; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171327 |
Serial |
6496 |
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Author |
Mescia, L.; Chiapperino, M.A.; Bia, P.; Lamacchia, C.M.; Gielis, J.; Caratelli, D. |
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Title |
Multiphysics modelling of membrane electroporation in irregularly shaped cells |
Type |
P1 Proceeding |
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Year |
2019 |
Publication |
Progress in Electromagnetic Research Symposium (PIERS)
T2 – 2019 PhotonIcs & Electromagnetics Research Symposium – Spring (PIERS-Spring), 17-20 June 2019, Rome, Italy |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2992-2998 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Electroporation is a non-thermal electromagnetic phenomenon widely used in medical diseases treatment. Different mathematical models of electroporation have been proposed in literature to study pore evolution in biological membranes. This paper presents a nonlinear dispersive multiphysic model of electroporation in irregular shaped biological cells in which the spatial and temporal evolution of the pores size is taken into account. The model solves Maxwell and asymptotic Smoluchowski equations and it describes the dielectric dispersion of cell media using a Debye-based relationship. Furthermore, the irregular cell shape has been modeled using the Gielis superformula. Taking into account the cell in mitosis phase, the electroporation process has been studied comparing the numerical results pertaining the model with variable pore radius with those in which the pore radius is supposed constant. The numerical analysis has been performed exposing the biological cell to a rectangular electric pulse having duration of 10 μs. The obtained numerical results highlight considerable differences between the two different models underling the need to include into the numerical algorithm the differential equation modeling the spatial and time evolution of the pores size. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000550769302159 |
Publication Date |
2020-03-03 |
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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 |
978-1-72813-404-8; 978-1-72813-403-1 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:169170 |
Serial |
8288 |
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| Permanent link to this record |
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Author |
Mescia, L.; Chiapperino, M.A.; Bia, P.; Lamacchia, C.M.; Gielis, J.; Caratelli, D. |
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Title |
Relevance of the cell membrane modelling for accurate analysis of the pulsed electric field-induced electroporation |
Type |
P1 Proceeding |
| |
Year |
2019 |
Publication |
Progress in Electromagnetic Research Symposium (PIERS)
T2 – 2019 PhotonIcs & Electromagnetics Research Symposium – Spring (PIERS-Spring), 17-20 June 2019, Rome, Italy |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2985-2991 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this work, a nonlinear dispersive multiphysic model based on Maxwell and asymptotic Smoluchowsky equations has been developed to analyze the electroporation phenomenon induced by pulsed electric field on biological cells. The irregular plasma membrane geometry has been modeled by incorporating in the numerical algorithm the Gielis superformula as well as the dielectric dispersion of the plasma membrane has been modeled using the multi-relaxation Debye-based relationship. The study has been carried out with the aim to compare our model implementing a thin plasma membrane with the simplified model in which the plasma membrane is modeled as a distributed impedance boundary condition. The numerical analysis has been performed exposing the cell to external electric pulses having rectangular shapes. By an inspection of the obtained results, significant differences can be highlighted between the two models confirming the need to incorporate the effective thin membrane into the numerical algorithm to well predict the cell response to the pulsed electric fields in terms of transmembrane voltages and pore densities, especially when the cell is exposed to external nanosecond pulses. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000550769302158 |
Publication Date |
2020-03-03 |
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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 |
978-1-72813-404-8; 978-1-72813-403-1 |
ISBN |
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Additional Links |
UA library record; WoS full 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 |
no |
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Call Number |
UA @ admin @ c:irua:169171 |
Serial |
8469 |
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| Permanent link to this record |
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Author |
Mescia, L.; Lamacchia, C.M.; Chiapperino, M.A.; Bia, P.; Gielis, J.; Caratelli, D. |
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Title |
Design of irregularly shaped lens antennas including supershaped feed |
Type |
P1 Proceeding |
| |
Year |
2019 |
Publication |
Progress in Electromagnetic Research Symposium (PIERS)
T2 – 2019 PhotonIcs & Electromagnetics Research Symposium – Spring (PIERS-Spring), 17-20 June, 2019, Rome, Italy |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
169-173 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
A new class of irregularly shaped dielectric lens antennas with a supershaped microstrip antenna feeder is presented and detailed in this work. The surface of the lens antenna and the feeder shape have been modelled by using the three and two-dimensional Gielis formula, respectively. The antenna design has been carried out by integrating an home-made software tool with the CST Microwave Studio®. The radiation properties of the whole antenna system have been evaluated using a dedicated high-frequency technique based on the tube tracing approximation. Moreover, the effects due to the multiple internal reflections have been properly modeled. The proposed model was applied to study unusual and complex lens antenna systems with the aim to design special radiation characteristics. |
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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 |
000550769300021 |
Publication Date |
2020-03-03 |
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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 |
978-1-72813-403-1; 978-1-72813-404-8; 978-1-72813-403-1 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:169169 |
Serial |
7766 |
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| Permanent link to this record |
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Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
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Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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| |
Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
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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 |
000549894000018 |
Publication Date |
2020-06-16 |
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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 |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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| |
Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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Author |
Penders, A.; Konstantinovic, M.J.; Bosch, R.W.; Schryvers, D. |
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Title |
Crack initiation in tapered high Si stainless steel specimens : stress threshold analyses |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
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Volume |
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Issue |
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Pages |
1-8 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Tapered specimens were used for an accelerated test technique to study the crack initiation of high Si stainless steel by means of constant elongation rate tensile testing in a simulated pressurised water reactor environment. Detailed crack density distributions were obtained by applying an advanced crack detection algorithm on iteratively displaced scanning electron microscopy pictures featuring stress corrosion cracks along the specimen's gauge length. By means of finite-element analysis, prominent peaks in the crack density graphs are demonstrated to be related to stress relief and stress build-up during the crack initiation phase. Intrinsic scatter related to the crack detection suggests that stress corrosion cracking is independent of the strain-rate for strain-rates lower than 10(-6 )s(-1). Based on the extrapolation to constant load conditions, the critical threshold value for the duplex high Si stainless steel is estimated to be around 580 MPa. |
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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 |
000549651600001 |
Publication Date |
2020-06-30 |
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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 |
1478-422x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.8 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; We would like to acknowledge ENGIE Electrabel for the financial support of this work under the contract number BSUEZ5500. ; |
Approved |
Most recent IF: 1.8; 2020 IF: 0.879 |
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Call Number |
UA @ admin @ c:irua:171292 |
Serial |
6478 |
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Author |
Hillen, M.; Legrand, S.; Dirkx, Y.; Janssens, K.; van der Snickt, G.; Caen, J.; Steenackers, G. |
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Title |
Cluster analysis of IR thermography data for differentiating glass types in historical leaded-glass windows |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Sciences-Basel |
Abbreviated Journal |
Appl Sci-Basel |
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Volume |
10 |
Issue |
12 |
Pages |
4255-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Antwerp Cultural Heritage Sciences (ARCHES); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Infrared thermography is a fast, non-destructive and contactless testing technique which is increasingly used in heritage science. The aim of this study was to assess the ability of infrared thermography, in combination with a data clustering approach, to differentiate between the different types of historical glass that were included in a colorless leaded-glass windows during previous restoration interventions. Inspection of the thermograms and the application of two data mining techniques on the thermal data, i.e., k-means clustering and hierarchical clustering, allowed identifying different groups of window panes that show a different thermal behavior. Both clustering approaches arrive at similar groupings of the glass with a clear separation of three types. However, the lead cames that hold the glass panes appear to have a substantial impact on the thermal behavior of the surrounding glass, thus preventing classification of the smallest glass panes. For the larger panes, this was not a critical issue as the center of the glass remained unaffected. Subtle visual color differences between panes, implying a variation in coloring metal ions, was not always distinguished by IRT. Nevertheless, data clustering assisted infrared thermography shows potential as an efficient and swift method for documenting the material intervention history of leaded-glass windows during or in preparation of conservation treatments. |
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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 |
000549351800001 |
Publication Date |
2020-06-22 |
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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 |
2076-3417 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 2.7; 2020 IF: 1.679 |
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Call Number |
UA @ admin @ c:irua:170012 |
Serial |
7674 |
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Author |
Vervloessem, E.; Aghaei, M.; Jardali, F.; Hafezkhiabani, N.; Bogaerts, A. |
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Title |
Plasma-Based N2Fixation into NOx: Insights from Modeling toward Optimum Yields and Energy Costs in a Gliding Arc Plasmatron |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Sustainable Chemistry & Engineering |
Abbreviated Journal |
Acs Sustain Chem Eng |
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Volume |
8 |
Issue |
26 |
Pages |
9711-9720 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Plasma technology provides a sustainable, fossil-free method for N2 fixation, i.e., the conversion of inert atmospheric N2 into valuable substances, such as NOx or ammonia. In this work, we present a novel gliding arc plasmatron at atmospheric pressure for NOx production at different N2/O2 gas feed ratios, offering a promising NOx yield of 1.5% with an energy cost of 3.6 MJ/mol NOx produced. To explain the underlying mechanisms, we present a chemical kinetics model, validated by experiments, which provides insight into the NOx formation pathways and into the ambivalent role of the vibrational kinetics. This allows us to pinpoint the factors limiting the yield and energy cost, which can help to further improve the process. |
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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 |
000548456600013 |
Publication Date |
2020-07-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2168-0485 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
Herculesstichting; Universiteit Antwerpen; Vlaamse regering; H2020 European Research Council, 810182 ; N2 Applied; Excellence of Science FWO – FNRS project, 30505023 GoF9618n ; |
Approved |
Most recent IF: 8.4; 2020 IF: 5.951 |
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Call Number |
PLASMANT @ plasmant @c:irua:170138 |
Serial |
6392 |
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Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
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Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000546391600032 |
Publication Date |
2020-05-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2050-7488; 2050-7496 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.9 |
Times cited |
20 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
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Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
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Author |
González-Rubio, G.; Mosquera, J.; Kumar, V.; Pedrazo-Tardajos, A.; Llombart, P.; Solís, D.M.; Lobato, I.; Noya, E.G.; Guerrero-Martínez, A.; Taboada, J.M.; Obelleiro, F.; MacDowell, L.G.; Bals, S.; Liz-Marzán, L.M. |
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Title |
Micelle-directed chiral seeded growth on anisotropic gold nanocrystals |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Science |
Abbreviated Journal |
Science |
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| |
Volume |
368 |
Issue |
368 |
Pages |
1472-1477 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Surfactant-assisted seeded growth of metal nanoparticles (NPs) can be engineered to produce anisotropic gold nanocrystals with high chiroptical activity through the templating effect of chiral micelles formed in the presence of dissymmetric cosurfactants. Mixed micelles adsorb on gold nanorods, forming quasihelical patterns that direct seeded growth into NPs with pronounced morphological and optical handedness. Sharp chiral wrinkles lead to chiral plasmon modes with high dissymmetry factors (~0.20). Through variation of the dimensions of chiral wrinkles, the chiroptical properties can be tuned within the visible and near-infrared electromagnetic spectrum. The micelle-directed mechanism allows extension to other systems, such as the seeded growth of chiral platinum shells on gold nanorods. This approach provides a reproducible, simple, and scalable method toward the fabrication of NPs with high chiral 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 |
000545264600040 |
Publication Date |
2020-06-26 |
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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 |
0036-8075 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
56.9 |
Times cited |
187 |
Open Access |
OpenAccess |
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Notes |
L.M.L.-M. acknowledges funding from the European Research Council (ERC AdG No. 787510). G.G.-R. and J.M. thanks the Spanish MICIU for FPI (BES-2014-068972) and Juan de la Cierva-fellowships (FJCI-2015-25080). S.B., L.M.L.-M., V.K, and A.P.- T. acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the grant agreement No. 731019 (EUSMI) and the ERC Consolidator Grant No. 815128 (REALNANO). J.M.T and F.O acknowledge financial support from the Spanish MICIU (Grants TEC2017-85376-C2-1-R, TEC2017-85376-C2-2-R), as well as from the ERDF and the Galician Regional Government as part of the agreement for funding the Atlantic Research Center for Information and Communication Technologies (AtlantTIC). AG-M acknowledges financial support from the Spanish MICIU (Grant RTI2018-095844-BI00), EGN and LGM acknowledge funds from the Spanish MICIU (Grant No. FIS2017- 89361-C3-2-P), as well as the use of the Mare-Nostrum supercomputer and the technical support provided by Barcelona Supercomputing Center from the Spanish Network of Supercomputing (Grants QCM-2018-3-0039 and QCM-2019-1-0038). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State 13 Research Agency – Grant No. MDM-2017-0720.; sygma |
Approved |
Most recent IF: 56.9; 2020 IF: 37.205 |
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Call Number |
EMAT @ emat @c:irua:170137 |
Serial |
6391 |
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| Permanent link to this record |
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Author |
Yu, W.-B.; Hu, Z.-Y.; Jin, J.; Yi, M.; Yan, M.; Li, Y.; Wang, H.-E.; Gao, H.-X.; Mai, L.-Q.; Hasan, T.; Xu, B.-X.; Peng, D.-L.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Unprecedented and highly stable lithium storage capacity of (001) faceted nanosheet-constructed hierarchically porous TiO₂/rGO hybrid architecture for high-performance Li-ion batteries |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
National Science Review |
Abbreviated Journal |
Natl Sci Rev |
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| |
Volume |
7 |
Issue |
6 |
Pages |
1046-1058 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Active crystal facets can generate special properties for various applications. Herein, we report a (001) faceted nanosheet-constructed hierarchically porous TiO2/rGO hybrid architecture with unprecedented and highly stable lithium storage performance. Density functional theory calculations show that the (001) faceted TiO2 nanosheets enable enhanced reaction kinetics by reinforcing their contact with the electrolyte and shortening the path length of Li+ diffusion and insertion-extraction. The reduced graphene oxide (rGO) nanosheets in this TiO2/rGO hybrid largely improve charge transport, while the porous hierarchy at different length scales favors continuous electrolyte permeation and accommodates volume change. This hierarchically porous TiO2/rGO hybrid anode material demonstrates an excellent reversible capacity of 250 mAh g(-1) at 1 C (1 C = 335 mA g(-1)) at a voltage window of 1.0-3.0 V. Even after 1000 cycles at 5 C and 500 cycles at 10 C, the anode retains exceptional and stable capacities of 176 and 160 mAh g(-1), respectively. Moreover, the formed Li2Ti2O4 nanodots facilitate reversed Li+ insertion-extraction during the cycling process. The above results indicate the best performance of TiO2-based materials as anodes for lithium-ion batteries reported in the literature. |
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Place of Publication |
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Wos |
000544175300013 |
Publication Date |
2020-02-16 |
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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 |
2095-5138 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
20.6 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by the National Key R&D Program of China (2016YFA0202602 and 2016YFA0202603), the National Natural Science Foundation of China (U1663225) and Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52). ; |
Approved |
Most recent IF: 20.6; 2020 IF: 8.843 |
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| |
Call Number |
UA @ admin @ c:irua:170776 |
Serial |
6648 |
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| Permanent link to this record |
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Author |
Velazco, A.; Nord, M.; Béché, A.; Verbeeck, J. |
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Title |
Evaluation of different rectangular scan strategies for STEM imaging |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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| |
Volume |
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Issue |
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Pages |
113021 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
STEM imaging is typically performed by raster scanning a focused electron probe over a sample. Here we investigate and compare three different scan patterns, making use of a programmable scan engine that allows to arbitrarily set the sequence of probe positions that are consecutively visited on the sample. We compare the typical raster scan with a so-called ‘snake’ pattern where the scan direction is reversed after each row and a novel Hilbert scan pattern that changes scan direction rapidly and provides an homogeneous treatment of both scan directions. We experimentally evaluate the imaging performance on a single crystal test sample by varying dwell time and evaluating behaviour with respect to sample drift. We demonstrate the ability of the Hilbert scan pattern to more faithfully represent the high frequency content of the image in the presence of sample drift. It is also shown that Hilbert scanning provides reduced bias when measuring lattice parameters from the obtained scanned images while maintaining similar precision in both scan directions which is especially important when e.g. performing strain analysis. Compared to raster scanning with flyback correction, both snake and Hilbert scanning benefit from dose reduction as only small probe movement steps occur. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000544042800007 |
Publication Date |
2020-05-21 |
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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 |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.2 |
Times cited |
13 |
Open Access |
OpenAccess |
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Notes |
A.V., A.B. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. M.N. received support for this work from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 838001. J.V acknowledges funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. |
Approved |
Most recent IF: 2.2; 2020 IF: 2.843 |
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Call Number |
EMAT @ emat @c:irua:169225 |
Serial |
6369 |
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| Permanent link to this record |
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Author |
Ben Dkhil, S.; Perkhun, P.; Luo, C.; Mueller, D.; Alkarsifi, R.; Barulina, E.; Quiroz, Y.A.A.; Margeat, O.; Dubas, S.T.; Koganezawa, T.; Kuzuhara, D.; Yoshimoto, N.; Caddeo, C.; Mattoni, A.; Zimmermann, B.; Wuerfel, U.; Pfannmöller, M.; Bals, S.; Ackermann, J.; Videlot-Ackermann, C. |
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Title |
Direct correlation of nanoscale morphology and device performance to study photocurrent generation in donor-enriched phases of polymer solar cells |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Applied Materials & Interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
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| |
Volume |
12 |
Issue |
25 |
Pages |
28404-28415 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The nanoscale morphology of polymer blends is a key parameter to reach high efficiency in bulk heterojunction solar cells. Thereby, research typically focusing on optimal blend morphologies while studying nonoptimized blends may give insight into blend designs that can prove more robust against morphology defects. Here, we focus on the direct correlation of morphology and device performance of thieno[3,4-b]-thiophene-alt-benzodithiophene (PTB7):[6,6]phenyl C-71 butyric acid methyl ester (PC71BM) bulk heterojunction (BHJ) blends processed without additives in different donor/acceptor weight ratios. We show that while blends of a 1:1.5 ratio are composed of large donor-enriched and fullerene domains beyond the exciton diffusion length, reducing the ratio below 1:0.5 leads to blends composed purely of polymer-enriched domains. Importantly, the photocurrent density in such blends can reach values between 45 and 60% of those reached for fully optimized blends using additives. We provide here direct visual evidence that fullerenes in the donor-enriched domains are not distributed homogeneously but fluctuate locally. To this end, we performed compositional nanoscale morphology analysis of the blend using spectroscopic imaging of low-energy-loss electrons using a transmission electron microscope. Charge transport measurement in combination with molecular dynamics simulations shows that the fullerene substructures inside the polymer phase generate efficient electron transport in the polymer-enriched phase. Furthermore, we show that the formation of densely packed regions of fullerene inside the polymer phase is driven by the PTB7:PC71BM enthalpy of mixing. The occurrence of such a nanoscale network of fullerene clusters leads to a reduction of electron trap states and thus efficient extraction of photocurrent inside the polymer domain. Suitable tuning of the polymer-acceptor interaction can thus introduce acceptor subnetworks in polymer-enriched phases, improving the tolerance for high-efficiency BHJ toward morphological defects such as donor-enriched domains exceeding the exciton diffusion length. |
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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 |
000543780900058 |
Publication Date |
2020-06-01 |
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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 |
1944-8244 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.5 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
; J.A., O.M., and C.V.-A. acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant Number: F1110019V/ 201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant Number: 287594). J.A., C.V.-A., and E.B. acknowledge the Association Nationale de la Recherche et de la Technologie (ANRT) and the Ministere de l'Enseignement Superieur, de la Recherche et de l'Innovation, awarded through the company Dracula Technologies (Valence, France), for framework of a CIFRE Ph.D. grant 2017/0529. J.A. and P.P. received funding from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant agreement no. 713750. They further acknowledge support of the Regional Council of Provence-Alpes-Cote d'Azur, A*MIDEX (no. ANR-11-IDEX-0001-02), and the Investissements d'Avenir project funded by the French Government, managed by the French National Research Agency (ANR). J.A. and Y.A.A.Q. acknowledge the French Research Agency for funding through the project NFA-15 (ANR-17-CE05-0020-01). N.Y. acknowledges that the synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (proposal nos. 2017B1629 and 2018B1791). S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant 815128-REALNANO) and from FWO (G.0381.16N). M.P. gratefully acknowledges funding by the Ministerium fur Wissenschaft, Forschung und Kunst Baden-Wurttemberg through the HEiKA materials research centre FunTECH-3D (MWK, 33-753-30-20/3/3) and the Large-Scale-Data-Facility (LSDF) sds@hd through grant INST 35/1314-1 FUGG. A.M. acknowledges Italian MIUR for funding through the project PON04a2 00490 M2M Netergit, PRACE, for awarding access to Marconi KNL at CINECA, Italy, through projects DECONVOLVES (2018184466) and PROVING-IL (2019204911). C.C. acknowledges the CINECA award under the ISCRA initiative for the availability of high-performance computing resources and support (project MITOMASC). ; sygma |
Approved |
Most recent IF: 9.5; 2020 IF: 7.504 |
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Call Number |
UA @ admin @ c:irua:170703 |
Serial |
6484 |
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Author |
Griffin, E.; Mogg, L.; Hao, G.-P.; Kalon, G.; Bacaksiz, C.; Lopez-Polin, G.; Zhou, T.Y.; Guarochico, V.; Cai, J.; Neumann, C.; Winter, A.; Mohn, M.; Lee, J.H.; Lin, J.; Kaiser, U.; Grigorieva, I., V; Suenaga, K.; Ozyilmaz, B.; Cheng, H.-M.; Ren, W.; Turchanin, A.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
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Title |
Proton and Li-Ion permeation through graphene with eight-atom-ring defects |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
Issue |
6 |
Pages |
7280-7286 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries, and Stone-Wales defects are predicted to enhance graphene's proton permeability and may even allow small ions through, whereas larger species such as gas molecules should remain blocked. These expectations have so far remained untested in experiment. Here, we show that atomically thin carbon films with a high density of atomic-scale defects continue blocking all molecular transport, but their proton permeability becomes similar to 1000 times higher than that of defect-free graphene. Lithium ions can also permeate through such disordered graphene. The enhanced proton and ion permeability is attributed to a high density of eight-carbon-atom rings. The latter pose approximately twice lower energy barriers for incoming protons compared to that of the six-atom rings of graphene and a relatively low barrier of similar to 0.6 eV for Li ions. Our findings suggest that disordered graphene could be of interest as membranes and protective barriers in various Li-ion and hydrogen technologies. |
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Corporate Author |
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Wos |
000543744100086 |
Publication Date |
2020-05-19 |
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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 |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
53 |
Open Access |
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Notes |
; The work was supported by the Lloyd's Register Foundation, EPSRC-EP/N010345/1, the European Research Council, the Graphene Flagship, the Deutsche Forschungsgemeinschaft project TRR 234 “CataLight” (Project B7, Grant No. 364549901), and the research infrastructure Grant No. INST 275/25 7-1 FUGG. E.G. and L.M. acknowledge the EPSRC NowNANO programme for funding. ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:170708 |
Serial |
6586 |
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Author |
Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C. |
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Title |
Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Catalysis |
Abbreviated Journal |
Acs Catal |
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Volume |
10 |
Issue |
12 |
Pages |
6726-6734 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the influence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to affect transformations at conditions inaccessible through thermal routes. |
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Wos |
000543663800015 |
Publication Date |
2020-06-19 |
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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 |
2155-5435 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.9 |
Times cited |
|
Open Access |
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Notes |
University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Office of Scientific Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diffractometer and the transmission electron microscope, respectively. |
Approved |
Most recent IF: 12.9; 2020 IF: 10.614 |
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Call Number |
PLASMANT @ plasmant @c:irua:170713 |
Serial |
6405 |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. |
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Title |
Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
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Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers. |
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Place of Publication |
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Wos |
000543344800001 |
Publication Date |
2020-04-07 |
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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 |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
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Notes |
|
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:169754 |
Serial |
6651 |
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Author |
Andersen, Ja.; Christensen, Jm.; Østberg, M.; Bogaerts, A.; Jensen, Ad. |
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Title |
Plasma-catalytic dry reforming of methane: Screening of catalytic materials in a coaxial packed-bed DBD reactor |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chem Eng J |
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Volume |
397 |
Issue |
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Pages |
125519 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The combination of catalysis with non-thermal plasma is a promising alternative to thermal catalysis. A dielectric-barrier discharge reactor was used to study plasma-catalytic dry reforming of methane at ambient pressure and temperature and a fixed plasma power of 45 W. The effect of different catalytic packing materials was evaluated in terms of conversion, product selectivity, and energy efficiency. The conversion of CO2 (~22%) and CH4 (~33%) were found to be similar in plasma-only and when introducing packing materials in plasma. The main reason is the shorter residence time of the gas due to packing geometry, when compared at identical flow rates. H2, CO, C2-C4 hydrocarbons, and oxygenates were identified in the product gas. High selectivity towards H2 and CO were found for all catalysts and plasma-only, with a H2/CO molar ratio of ~0.9. The lowest syngas selectivity was obtained with Cu/Al2O3 (~66%), which instead, had the highest alcohol selectivity (~3.6%). |
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Place of Publication |
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Wos |
000542296100011 |
Publication Date |
2020-05-17 |
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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 |
1385-8947 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.1 |
Times cited |
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Open Access |
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Notes |
Department of Chemical and Biochemical Engineering, Technical University of Denmark; We thank Haldor Topsoe A/S for providing all the catalytic materials used and the Department of Chemical and Biochemical Engineering, Technical University of Denmark, for funding this project. |
Approved |
Most recent IF: 15.1; 2020 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @c:irua:170613 |
Serial |
6406 |
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Author |
Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. |
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Title |
Modeling the physicochemical properties of natural deep eutectic solvents : a review |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
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Volume |
13 |
Issue |
15 |
Pages |
3789-3804 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
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Abstract |
Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000541499100001 |
Publication Date |
2020-05-07 |
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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 |
1864-5631 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 8.4; 2020 IF: 7.226 |
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Call Number |
UA @ admin @ c:irua:168851 |
Serial |
6770 |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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Author |
Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. |
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Title |
Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
13 |
Issue |
6 |
Pages |
064046-64049 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires. |
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Wos |
000540915800003 |
Publication Date |
2020-06-19 |
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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 |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
4 |
Open Access |
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Notes |
; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:170178 |
Serial |
6641 |
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Author |
Menezes, R.M.; de Souza Silva, C.C.; Milošević, M.V. |
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Title |
Spin textures in chiral magnetic monolayers with suppressed nearest-neighbor exchange |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
21 |
Pages |
214429-9 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
High tunability of two-dimensional magnetic materials (by strain, gating, heterostructuring, or otherwise) provides unique conditions for studying versatile magnetic properties and controlling emergent magnetic phases. Expanding the scope of achievable magnetic phenomena in such materials is important for both fundamental and technological advances. Here we perform atomistic spin-dynamics simulations to explore the (chiral) magnetic phases of atomic monolayers in the limit of suppressed first-neighbors exchange interaction. We report the rich phase diagram of exotic magnetic configurations, obtained for both square and honeycomb lattice symmetries, comprising coexistence of ferromagnetic and antiferromagnetic spin cycloids, as well as multiple types of magnetic skyrmions. We perform a minimum-energy path analysis for the skyrmion collapse to evaluate the stability of such topological objects and reveal that magnetic monolayers could be good candidates to host the antiferromagnetic skyrmions that are experimentally evasive to date. |
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Wos |
000540910100002 |
Publication Date |
2020-06-18 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and Brazilian Agencies FACEPE (under Grant No. APQ-0198-1.05/14), CAPES, and CNPq. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:170176 |
Serial |
6610 |
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Author |
Kahraman, Z.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Materials Research |
Abbreviated Journal |
J Mater Res |
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Volume |
35 |
Issue |
11 |
Pages |
1397-1406 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties. |
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Wos |
000540764300005 |
Publication Date |
2020-04-08 |
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Edition |
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ISSN |
0884-2914 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.673 |
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Call Number |
UA @ admin @ c:irua:170185 |
Serial |
6525 |
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Author |
Bjørnåvold, A.; Lizin, S.; Van Dael, M.; Arnold, F.; Van Passel, S. |
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Title |
Eliciting policymakers’ preferences for technologies to decarbonise transport: A discrete choice experiment |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Environmental Innovation and Societal Transitions |
Abbreviated Journal |
Environmental Innovation and Societal Transitions |
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Volume |
35 |
Issue |
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Pages |
21-34 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
Socio-technical transitions are often hindered by the resilience of existing infrastructures, as policymakers are reluctant to invest in novel products or services. Using the example of carbon capture and utilisation (CCU) based fuels, we set up a discrete choice experiment to assess whether European policymakers have a tendency to avoid investing in novel, and more disruptive technologies, and rather prefer to invest in technologies that resemble the incumbent. Results indicate that policymakers prefer to allocate funding to dominant technologies. The results also revealed an overall positive perception of CCU technologies among policymakers. As the commercialisation of such products and processes continues, acceptance among this group of stakeholders is key. |
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Place of Publication |
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Wos |
000540750600002 |
Publication Date |
2020-02-14 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2210-4224 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
7.2 |
Times cited |
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Open Access |
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Notes |
The authors would like to express their thanks to the participants that took part in this study. Financial support from the Flemish University Research Fund (BOF) (for Amalie Bjørnåvold) and the Research Foundation – Flanders (FWO) Postdoctoral Grant 12G5418N (for Sebastien Lizin) is gratefully acknowledged. The authors have no competing interests to declare. |
Approved |
Most recent IF: 7.2; 2020 IF: NA |
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Call Number |
ENM @ enm @c:irua:167254 |
Serial |
6351 |
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