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Author |
Petrishcheva, E.; Tiede, L.; Schweinar, K.; Habler, G.; Li, C.; Gault, B.; Abart, R. |
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Title |
Spinodal decomposition in alkali feldspar studied by atom probe tomography |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physics And Chemistry Of Minerals |
Abbreviated Journal |
Phys Chem Miner |
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Volume |
47 |
Issue |
7 |
Pages |
Unsp 30 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We used atom probe tomography to complement electron microscopy for the investigation of spinodal decomposition in alkali feldspar. To this end, gem-quality alkali feldspar of intermediate composition with a mole fraction of a(K) = 0.43 of the K end-member was prepared from Madagascar orthoclase by ion-exchange with (NaK)Cl molten salt. During subsequent annealing at 550 degrees C and close to ambient pressure the ion-exchanged orthoclase unmixed producing a coherent lamellar intergrowth of Na-rich and K-rich lamellae. The chemical separation was completed, and equilibrium Na-K partitioning between the different lamellae was attained within four days, which was followed by microstructural coarsening. After annealing for 4 days, the wavelength of the lamellar microstructure was approximate to 17 nm and it increased to approximate to 30 nm after annealing for 16 days. The observed equilibrium compositions of the Na-rich and K-rich lamellae are in reasonable agreement with an earlier experimental determination of the coherent solvus. The excess energy associated with compositional gradients at the lamellar interfaces was quantified from the initial wavelength of the lamellar microstructure and the lamellar compositions as obtained from atom probe tomography using the Cahn-Hilliard theory. The capability of atom probe tomography to deliver quantitative chemical compositions at nm resolution opens new perspectives for studying the early stages of exsolution. In particular, it helps to shed light on the phase relations in nm scaled coherent intergrowth. |
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Wos |
000540150400001 |
Publication Date |
2020-06-07 |
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Series Issue |
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Edition |
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ISSN |
0342-1791 |
ISBN |
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Additional Links  |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.4 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
; Open access funding provided by Austrian Science Fund (FWF). This project was funded by the FWF Project P28238-N29. KS acknowledges IMPRS-SurMat for funding. Uwe Tezins, Andreas Sturm and Christian Bross are acknowledged for their support at the FIB & APT facilities at MPIE. We gratefully acknowledge the thorough and constructive reviews by Herbert Kroll and Luis Sanchez Munoz, who substantially contributed to improving an earlier version of the manuscript. ; |
Approved |
Most recent IF: 1.4; 2020 IF: 1.521 |
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Call Number |
UA @ admin @ c:irua:170208 |
Serial |
6611 |
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Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Liu, J.; Van Duppen, B.; Peeters, F.M. |
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Title |
Terahertz optical Hall effect in monolayer MoS₂ in the presence of proximity-induced interactions |
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 |
24 |
Pages |
245412-12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of proximity-induced interactions such as Rashba spin-orbit coupling (SOC) and exchange interaction on the electronic and optical properties of n-type monolayer (ML) MoS2 is investigated. We predict and demonstrate that the Rashba SOC can induce an in-plane spin splitting with terahertz (THz) energy, while the exchange interaction lifts the energy degeneracy in different valleys. Thus, spin polarization can be achieved in an n-type ML MoS2 and valley Hall or optical Hall effect can be observed using linearly polarized THz radiation. In such a case, the transverse optical conductivity sigma(xy) (omega) results from spin-flip transition within spin-split conduction bands and from the fact that contributions from electrons with different spin orientations in different valleys can no longer be canceled out. Interestingly, we find that for fixed effective Zeeman field (or exchange interaction) the lowest spin-split conduction band in ML MoS2 can be tuned from one in the K valley to another one in the K' valley by varying the Rashba parameter lambda(R). Therefore, by changing lambda(R) we can turn the sign of the spin polarization and Im sigma(xy) (omega) from positive to negative. Moreover, we find that the dominant contribution of the selection rules to sigma(xx)(omega) is from electrons in the K valley and to sigma(xy) (omega) is from electrons in the K' valley. These important and interesting theoretical findings can be helpful to experimental observation of the optical Hall effect in valleytronic systems using linearly polarized THz radiation fields. |
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Wos |
000538715500011 |
Publication Date |
2020-06-09 |
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Abbreviated Series Title |
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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 |
8 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. U1930116, No. U1832153, and No. 11574319) and the Center of Science and Technology of Hefei Academy of Science (Grant No. 2016FXZY002). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:170206 |
Serial |
6622 |
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Author |
Conti, S.; Van der Donck, M.; Perali, A.; Peeters, F.M.; Neilson, D. |
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Title |
Doping-dependent switch from one- to two-component superfluidity in coupled electron-hole van der Waals heterostructures |
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 |
22 |
Pages |
220504-220506 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The hunt for high-temperature superfluidity has received new impetus from the discovery of atomically thin stable materials. Electron-hole superfluidity in coupled MoSe2-WSe2 monolayers is investigated using a mean-field multiband model that includes band splitting caused by strong spin-orbit coupling. This splitting leads to a large energy misalignment of the electron and hole bands which is strongly modified by interchanging the doping of the monolayers. The choice of doping determines if the superfluidity is tunable from one to two components. |
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Wos |
000538941900002 |
Publication Date |
2020-06-09 |
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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 |
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 |
12 |
Open Access |
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Notes |
; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation, and the FLAG-ERA project TRANS2DTMD. We thank A. R. Hamilton and A. Vargas-Paredes for useful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:170201 |
Serial |
6489 |
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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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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 |
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 |
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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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 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 |
Tunca, B.; Lapauw, T.; Callaert, C.; Hadermann, J.; Delville, R.; Caspi, E.'ad N.; Dahlqvist, M.; Rosen, J.; Marshal, A.; Pradeep, K.G.; Schneider, J.M.; Vleugels, J.; Lambrinou, K. |
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Title |
Compatibility of Zr₂AlC MAX phase-based ceramics with oxygen-poor, static liquid lead-bismuth eutectic |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Corrosion Science |
Abbreviated Journal |
Corros Sci |
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Volume |
171 |
Issue |
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Pages |
108704-108719 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
This work investigates the compatibility of Zr2AlC MAX phase-based ceramics with liquid LBE, and proposes a mechanism to explain the observed local Zr2AlC/LBE interaction. The ceramics were exposed to oxygen-poor (C-O <= 2.2 x 10(-10) mass%), static liquid LBE at 500 degrees C for 1000 h. A new Zr-2(Al,Bi,Pb)C MAX phase solid solution formed in-situ in the LBE-affected Zr2AlC grains. Out-of-plane ordering was favorable in the new solid solution, whereby A-layers with high and low-Bi/Pb contents alternated in the crystal structure, in agreement with first-principles calculations. Bulk Zr-2(Al,Bi,Pb)C was synthesized by reactive hot pressing to study the crystal structure of the solid solution by neutron diffraction. |
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Wos |
000537624600005 |
Publication Date |
2020-04-27 |
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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 |
0010-938x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.3 |
Times cited |
3 |
Open Access |
Not_Open_Access |
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Notes |
; B.T. acknowledges the financial support of the SCK CEN Academy for Nuclear Science and Technology (Belgium). This research was partly funded by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/ 2007-2013 under Grant Agreement No. 604862 (FP7 MatISSE), the MYRRHA project (SCK CEN, Belgium), as well as by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). The performed research falls within the framework of the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials (JPNM). The authors gratefully acknowledge the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM)) and the Knut and Alice Wallenberg (KAW) foundation. The calculations were carried out using supercomputer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the High Performance Computing Center North (HPC2N) and the PDC Center for High Performance Computing. E.N.C. thanks Offir Ozeri for his help in NPD data acquiring. ; |
Approved |
Most recent IF: 8.3; 2020 IF: 5.245 |
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Call Number |
UA @ admin @ c:irua:170157 |
Serial |
6475 |
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Author |
Byrnes, I.; Lind, O.C.; Hansen, E.L.; Janssens, K.; Salbu, B. |
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Title |
Characterization of radioactive particles from the Dounreay nuclear reprocessing facility |
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A1 Journal article |
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Year |
2020 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
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Volume |
727 |
Issue |
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Pages |
138488-12 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Radioactive particles originating from nuclear fuel reprocessing at the United Kingdom Atomic Energy Authority's Dounreay Facility were inadvertently released to the environment in the late 1950s to 1970s and have subsequently been found on site grounds and local beaches. Previous assessments of risk associated with encountering a particle have been based on conservative assumptions related to particle composition and speciation. To reduce uncertainties associated with environmental impact assessments from Dounreay particles, further characterization is relevant. Results of particles available for this study showed variation between Dounreay Fast Reactor (DFR) and Materials Test Reactor (MTR) particles, reflecting differences in fuel design, release scenarios, and subsequent environmental influence. Analyses of DFR particles showed they are small (100-300 mu m) and contain spatially correlated U and Nb. Molybdenum, part of the DFR fuel, was identified at atomic concentrations below 1%. Based on SR-based micrometer-scale X-ray Absorption Near Edge Structure spectroscopy (mu-XANES), U may be present as U (IV), and, based on a measured Nb/U atom ratio of similar to 2, stoichiometric considerations are commensurable with the presence of UNb2O7. The MTR particles were larger (740-2000 mu m) and contained U and Al inhomogeneously distributed. Neodymium (Nd) was identified in atomic concentrations of around 1-2%, suggesting it was part of the fuel design. The presence of U(IV) in MTR particles, as indicated by mu-XANES analysis, may be related to oxidation of particle surfaces, as could be expected due to corrosion of UAlx fuel particles in air. High U-235/U-238 atom ratios in individual DFR (3.2 +/- 0.8) and MTR (2.6 +/- 0.4) particles reflected the presence of highly enriched uranium. The DFR particles featured lower Cs-137 activity levels (2.00-9.58 kBq/particle) than the MTR (43.2-641 kBq Cs-137/particle) particles. The activities of the dose contributing radionuclides Sr-90/Y-90 were proportional to Cs-137 (Sr-90/Cs-137 activity ratio approximate to 0.8) and particle activities were roughly proportional to the size. Based on direct beta measurements, gamma spectrometry, and the VARSKIN6 model, contact dose rates were calculated to be approximately 74 mGy/h for the highest activity MTR particle, in agreement with previously published estimates. (C) 2020 The Authors. Published by Elsevier B.V. |
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Wos |
000537414400014 |
Publication Date |
2020-04-07 |
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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 |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
1 |
Open Access |
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Notes |
; This study has been funded by the Research Council of Norway through its Centre of Excellence (CoE) funding scheme (Project No. 223268/F50). The authors are grateful to the Scottish Environmental Protection Agency for providing the samples examined in this study and Deutsches Elektronen-Synchrotron (DESY) for granting beamtime at HASYLAB BL. The authors would like to thank Prof. D.H. Oughton for fruitful discussions on dosimetry, Dr. K. Proost for assistance with micro-XANES measurements, Dr. T. Gavfert for assistance with calibration of the Canberra SPAB15 instrument, and Dr. E. Reinoso-Maset for support on the Bruker M4 Tornado mu-XRF. The authors also thank Karl Andreas Jensen for guidance and support on ICP-MS. Finally, the authors express gratitude to Dr. D. Hamby and the RAMP organization for providing access to the VARSKIN6 code. ; |
Approved |
Most recent IF: 9.8; 2020 IF: 4.9 |
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Call Number |
UA @ admin @ c:irua:170154 |
Serial |
6467 |
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Author |
Van De Vijver, E.; Delbecque, N.; Verdoodt, A.; Seuntjens, P. |
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Title |
Estimating the urban soil information gap using exhaustive land cover data: The example of Flanders, Belgium |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Geoderma |
Abbreviated Journal |
Geoderma |
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Volume |
372 |
Issue |
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Pages |
114371 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Human activities related to urbanization and industrialization have established a vast territory of urban soil worldwide. On traditional soil maps, urban and industrial areas usually appear as blind spots as they were beyond the interest of national soil survey campaigns. Furthermore, these soil maps are likely already outdated with respect to urban soil due to rapid urban expansion in recent decades. This research aims to evaluate the use of land cover data to estimate the urban soil information gap considering the highly urbanized region of Flanders, Belgium, as a case study. The current extent and spatial distribution of anthropogenic urban soil (1) was estimated through reclassification of recently acquired (2012) exhaustive land cover data, discriminating three qualitative likelihood levels (high-intermediate-low) of anthropogenic influence by urbanization, and (2) compared with its occurrence as represented by the 'Technosols/Not Surveyed area' in the legacy soil map of Belgium, as this map unit best matches with the likelihood for anthropogenic urban soil at the time of the National Soil Survey conducted between end 1940s and mid 1970s. The proposed reclassification of the land cover map resulted in 16.3% and 16.7% of Flanders' total area that corresponds with a high and intermediate likelihood for anthropogenic urban soil, which highlights the underestimation of the anthropogenic urban soil extent as represented by the 'Technosol/Not Surveyed' unit in the legacy soil map (only 13.7%). Moreover, a more realistic spatial pattern of anthropogenic urban soil occurrence was obtained, providing an improved basis for urban soil spatial analysis studies. The produced anthropogenic urban soil likelihood map therefore presents a useful supporting tool for coordinating future soil surveys in urban environments. |
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Wos |
000535713600006 |
Publication Date |
2020-04-21 |
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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 |
0016-7061 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.1 |
Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.1; 2020 IF: 4.036 |
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Call Number |
UA @ admin @ c:irua:170153 |
Serial |
6510 |
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| Permanent link to this record |
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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 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 |
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 |
Ben Abdallah, M.A.; Bacchi, A.; Parisini, A.; Canossa, S.; Bergamonti, L.; Balestri, D.; Kamoun, S. |
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Title |
Crystal structure, vibrational, electrical, optical and DFT study of C₂H₁0N₂(IO₃)₂.HIO₃ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Molecular Structure |
Abbreviated Journal |
J Mol Struct |
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Volume |
1215 |
Issue |
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Pages |
128254-12 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The reinvestigation of the EDA-HIO3-H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)(2 center dot)HIO3 denoted as EBIMIA. In this study, we reported the structural properties of ethylenediammonium bis iodate mono iodic acid using X-ray powder and single crystal diffraction at room temperature. The Hirshfeld and the potential energy surface analysis reveal that I center dot center dot center dot O and N-H center dot center dot center dot O are the most noticeable interactions that took place inside the crystal and contribute to the cohesion and stability of the synthesized compound. The DSC measurement shows that this iodate salt undergoes two structural phase transitions, the first occurs at T = 290 K while the second occurs at T = 363 K. However, the dielectric analysis confirms only the second transition because it lies in the studied temperature domain 338-413K. Besides, the impedance data obey a circuit model consisting of a parallel combination of a bulk resistance and CPE. The frequency dispersion of the conductivity follows Jonscher's law and the charge carrier transport may be interpreted using the correlation barrier hopping mechanism (CBH). Finally, the electronic properties and the vibrational analysis of this novel iodate salt are studied using DFT and compared to the experimental data given by the FT-IR, Raman and UV-visible spectroscopies. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000537221300012 |
Publication Date |
2020-04-16 |
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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 |
0022-2860 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.8 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
; The authors are grateful to Pr. Giovani Predieri, Pr. Pier Paolo Lottici, and Pr. Danilo Bersani, for their help with the vibrational measurement. Moreover, authors wish to thank, Pr. Salvatore Vantaggio and Dr. Silvio Scaravonati for their contribution in carrying out the impedance spectroscopy measurements. The authors acknowledge also the Analytical Chemistry, Cultural Heritage, Inorganic Chemistry and Crystallography Unit (SCVSA department, university of Parma, Italy) and the Tunisian Ministry of Higher Education and Scientific Research (LR11ES46) for their support. ; |
Approved |
Most recent IF: 3.8; 2020 IF: 1.753 |
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Call Number |
UA @ admin @ c:irua:170148 |
Serial |
6480 |
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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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Wos |
000548456600013 |
Publication Date |
2020-07-06 |
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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 |
2168-0485 |
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 |
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 |
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 |
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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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Wos |
000545264600040 |
Publication Date |
2020-06-26 |
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Abbreviated Series Title |
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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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Author |
Bogaerts, A.; Centi, G. |
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Title |
Plasma Technology for CO2 Conversion: A Personal Perspective on Prospects and Gaps |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Frontiers in energy research |
Abbreviated Journal |
Front. Energy Res. |
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Volume |
8 |
Issue |
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Pages |
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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 |
There is increasing interest in plasma technology for CO2 conversion because it can operate at mild conditions and it can store fluctuating renewable electricity into
value-added compounds and renewable fuels. This perspective paper aims to provide a view on the future for non-specialists who want to understand the role of plasma
technology in the new scenario for sustainable and low-carbon energy and chemistry. Thus, it is prepared to give a personal view on future opportunities and challenges. First, we introduce the current state-of-the-art and the potential of plasma-based CO2 conversion. Subsequently, we discuss the challenges to overcome the current limitations and to apply plasma technology on a large scale. The final section discusses the general context and the potential benefits of plasma-based CO2 conversion for our life and the impact on climate change. It also includes a brief analysis on the future scenario for energy and chemical production, and how plasma technology may realize new paths for CO2 utilization. |
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Wos |
000553392300001 |
Publication Date |
2020-07-07 |
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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 |
2296-598X |
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 |
OpenAccess |
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Notes |
We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 810182 – SCOPE ERC Synergy project). We thank A. Berthelot, M. Ramakers, R. Snoeckx, G. Trenchev, and V. Vermeiren for providing the figures used in this article. |
Approved |
Most recent IF: 3.4; 2020 IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:170136 |
Serial |
6390 |
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Author |
Thomassen, G.; Van Passel, S.; Dewulf, J. |
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Title |
A review on learning effects in prospective technology assessment |
Type |
A1 journal article |
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Year |
2020 |
Publication |
Renewable & Sustainable Energy Reviews |
Abbreviated Journal |
Renew Sust Energ Rev |
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Volume |
130 |
Issue |
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Pages |
109937 |
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Keywords |
A1 journal article; Learning effects; Life cycle assessment; Techno-economic assessment; Prospective technology assessment; Learning-by-doing; Learning curve; Progress rate; Experience curve; Engineering Management (ENM) ; |
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Abstract |
Global environmental problems have urged the need for developing sustainable technologies. However, new technologies that enter the market have often higher economic costs and potentially higher environmental impacts than conventional technologies. This can be explained by learning effects: a production process that is performed for the first time runs less smooth than a production process that has been in operation for years. To obtain a fair estimation of the potential of a new technology, learning effects need to be included. A review on the current literature on learning effects was conducted in order to provide guidelines on how to include learning effects in prospective technology assessment. Based on the results of this review, five recommendations have been formulated and an integration of learning effects in the structure of prospective technology assessment has been proposed. These five recommendations include the combined use of learning effects on the component level and on the end product level; the combined use of learning effects on the technical, economic and environmental level; the combined use of extrapolated values and expert estimates; the combined use of learning-by-doing and learning-by-searching effects and; a tier-based method, including quality criteria, to calculate the learning effect. These five complementary strategies could lead to a clearer perspective on the environmental impact and cost structure of the new technology and a fairer comparison base with conventional technologies, potentially resulting in a faster adoption and a shorter time-to-market for sustainable technologies. |
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Wos |
000548790900008 |
Publication Date |
2020-06-10 |
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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 |
1364-0321 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.9 |
Times cited |
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Open Access |
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Notes |
The authors acknowledge the full financial support received from the Flemish administration via the Steunpunt Circulaire Economie (Policy Research Centre Circular Economy). We would also like to thank the SDEWES conference for the best paper award which was granted to the current paper. The authors declare no competing financial interests. This publication contains the opinions of the authors, not that of the Flemish administration. The Flemish administration will not carry any liability with respect to the use that can be made of the produced data or conclusions. |
Approved |
Most recent IF: 15.9; 2020 IF: 8.05 |
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Call Number |
ENM @ enm @c:irua:170076 |
Serial |
6389 |
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Author |
Finizola e Silva, M.; Van Passel, S. |
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Title |
Climate-Smart Agriculture in the Northeast of Brazil: An Integrated Assessment of the Aquaponics Technology |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Sustainability |
Abbreviated Journal |
Sustainability-Basel |
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Volume |
12 |
Issue |
9 |
Pages |
3734 |
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Keywords |
A1 Journal Article; aquaponics; Aquaponova; Brazil; semi-arid region; food insecurity; cost–benefit analysis; socio-economic approach; climate-smart agriculture; Engineering Management (ENM) ; |
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Abstract |
The purpose of this study is to determine if aquaponic systems can reduce food insecurity in the semi-arid regions of Brazil and generate income for the beneficiaries. Aquaponics is a potentially sustainable way to produce food based on gardening, hydroponics and aquaculture. A case study, based on a project called Aquaponova, was developed. The aquaponic systems currently used in the project are non-commercial and designed for households with limited resources. The data based on six existing systems within this project were used to compare the costs and the benefits. The cost–benefit analysis covers four scenarios and three financing options. The results show that aquaponic systems have a large potential and can reduce food insecurity in semi-arid regions while generating income for the beneficiaries. Even if the system only produces 40% of the total estimated production, the system will still be feasible. However, the low opportunity cost of labour is an essential factor for obtaining these positive results. Moreover, the social benefits, such as a community spirit and the health benefits of the system, should not be underestimated. |
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Wos |
000537476200232 |
Publication Date |
2020-05-05 |
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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 |
2071-1050 |
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 |
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Open Access |
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Notes |
We would like to express our gratitude to Francisco Fechine Borges who introduced Maíra Finizola e Silva the basics of aquaponics and gave her the opportunity to base her research on the data from the Aquaponova project. We would also like to thank the participants of the 2nd LA SDEWES conference in Buenos Aires (9–12 February 2020) for the useful comments and suggestions. |
Approved |
Most recent IF: 3.9; 2020 IF: 1.789 |
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Call Number |
ENM @ enm @c:irua:170074 |
Serial |
6382 |
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Author |
Sebhatu, K.T.; Gezahegn, T.W.; Berhanu, T.; Maertens, M.; Van Passel, S.; D’Haese, M. |
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Title |
Conflict, fraud, and distrust in Ethiopian agricultural cooperatives |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Journal of Co-operative Organization and Management |
Abbreviated Journal |
Journal of Co-operative Organization and Management |
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Volume |
8 |
Issue |
1 |
Pages |
100106 |
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Keywords |
A1 Journal Article; Agricultural cooperatives; Cooperative size; Conflict; Fraud; Distrust; Ethiopia; Engineering Management (ENM) ; |
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Abstract |
Agricultural cooperatives are seen as an efficient way for smallholder farmers to create bargaining power in order to achieve poverty reduction and food security. However, the success of these cooperatives depends on their ability to maintain their social capital, which is at the core of collective action. A few studies have addressed issues of member participation, commitment, and trust, yet less is known about rural cooperatives in developing countries as a social organization. It is also unclear whether a relationship exists between cooperative size and the incidence of conflict, fraud, and distrust. Using unique data collected from 511 agricultural cooperatives in 12 districts of Tigray region in northern Ethiopia, this paper examines the effects of cooperative size on conflict, fraud, and distrust. We used instrumental variables (IV) probit estimation techniques, accounting for endogeneity of membership size, to confirm that cooperative size does affect the occurrence of conflict, fraud, and trust. The results also indicate that other influencing factors include: cooperative age, number of employees, payment of dividends based on transaction volume, and heterogeneity of member goals. |
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Wos |
000536594400001 |
Publication Date |
2020-04-28 |
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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 |
2213297X |
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 |
The authors would like to thank the office of the twelve districts, facilitators and Cooperative Promotion Agency staff for their collaboration in facilitating the field survey, most of all the chair- and vice-chairpersons of the study Agricultural Cooperatives who had to respond to all our questions with seriousness and patience. |
Approved |
Most recent IF: NA |
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Call Number |
ENM @ enm @c:irua:170073 |
Serial |
6379 |
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Author |
Sharafi, L.; Zarafshani, K.; Keshavarz, M.; Azadi, H.; Van Passel, S. |
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Title |
Drought risk assessment: Towards drought early warning system and sustainable environment in western Iran |
Type |
A1 Journal Article |
| |
Year |
2020 |
Publication |
Ecological Indicators |
Abbreviated Journal |
Ecological Indicators |
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| |
Volume |
114 |
Issue |
|
Pages |
106276 |
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Keywords |
A1 Journal Article; Drought; Early warning system; Risk management; Vulnerability; Environmental risk; Resilient farming; Engineering Management (ENM) ; |
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Abstract |
Prolonged drought is considered as a creeping natural hazard, which has created a financial burden and unsustainable environment in Iran. Moreover, the effect of drought phenomenon in rural areas is more extensive, causing significant challenges to the rural economy in general and agricultural production in particular. A common strategy to manage drought is based on crisis management (ex-ante). However, for effective drought management, risk management seems to be more in line with drought early warning systems. This quantitative study used risk assessment, which is the function of two elements such as hazard (SPI and SDI indices) and vulnerability (exposure, sensitivity, and adaptive capacity). This study aims to build the foundations for drought early warning systems in limited resource areas such as Kermanshah Township in the northwestern part of Iran. The population of this study comprised of wheat farmers in which 293 farmers were selected using multistage cluster sampling method. In the next step, the drought risk map for Kermanshah Township was developed, which revealed that the majority of villages are at intense environmental risk. The result of this study has implications for drought management practitioners. For example, the results can aid policymakers in the design of an early warning system in order to reduce risk and thus empower farmers toward resilient farming. |
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Place of Publication |
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Wos |
000559966500006 |
Publication Date |
2020-04-09 |
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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 |
1470160X |
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 |
Most recent IF: NA |
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Call Number |
ENM @ enm @c:irua:170071 |
Serial |
6380 |
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| Permanent link to this record |
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Author |
Tschulkow, M.; Compernolle, T.; Van den Bosch, S.; Van Aelst, J.; Storms, I.; Van Dael, M.; Van den Bossche, G.; Sels, B.; Van Passel, S. |
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Title |
Integrated techno-economic assessment of a biorefinery process: The high-end valorization of the lignocellulosic fraction in wood streams |
Type |
A1 Journal Article |
| |
Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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| |
Volume |
266 |
Issue |
|
Pages |
122022 |
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| |
Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
A new lignin-first biorefinery with a reductive catalytic fractionation process, which targets the valorization of the lignin and the carbohydrate fraction into higher value end-products, is currently being designed. To identify the various R&D drivers for projects with a low technology readiness level (TRL), we developed an integrated techno-economic assessment (TEA) that directly integrates the results of lab studies with economic costs and benefits. Furthermore, different linkages are made to upstream wood availability and downstream demand to understand its fit into existing wood value chains. By making the relations across the wood value chain explicit within the integrated TEA, we find that the scale of the plant, the feedstock-specific output quantities, and output prices highly determine the economic feasibility. Furthermore, this detailed analysis reveals the importance of assessing different types of feedstock. If only virgin wood is available as feedstock, minimum capacity levels between 190 and 234 kilotons per year are needed for the investment to be profitable. Waste wood proves to be the most profitable feedstock with an NPV of M€ 59 and an IRR of 26%. Using only waste wood as feedstock makes the investment profitable at a lower capacity level of 80 kilotons per year and economic shocks can be absorbed. Based on these results we show that an integrated and detailed TEA is indispensable to define future development paths for early-stage, innovative technologies. |
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Place of Publication |
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Editor |
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Wos |
000573461000008 |
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 |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
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Notes |
This project has received funding from the Research FoundationFlanders (FWO)-SBO BIOWOOD project. Tine Compernolle thanksthe (FWO) for funding her postdoctoral mandate with Grantnumber 12M7417N. G. V.d.B. acknowledges funding from FISCH-ICON project MAIA. J.V.A. and S.V.d.B acknowledge Flanders Inno-vation&Entrepreneurship (VLAIO) for their innovation mandate. |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
ENM @ enm @c:irua:170069 |
Serial |
6383 |
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Author |
Seuntjens, D.; Carvajal Arroyo, J.M.; Van Tendeloo, M.; Chatzigiannidou, I.; Molina, J.; Nop, S.; Boon, N.; Vlaeminck, S.E. |
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Title |
Mainstream partial nitritation/anammox with integrated fixed-film activated sludge : combined aeration and floc retention time control strategies limit nitrate production |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
314 |
Issue |
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Pages |
123711-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Implementation of mainstream partial nitritation/anammox (PN/A) can lead to more sustainable and cost-effective sewage treatment. For mainstream PN/A reactor, an integrated fixed-film activated sludge (IFAS) was operated (26 °C). The effects of floccular aerobic sludge retention time (AerSRT_floc), a novel aeration strategy, and N-loading rate were tested to optimize the operational strategy. The best performance was observed with a low, but sufficient AerSRTfloc (~7d) and continuous aeration with two alternating dissolved oxygen setpoints: 10 min at 0.07–0.13 mg O2 L−1 and 5 min at 0.27–0.43 mg O2 L−1. Nitrogen removal rates were 122 ± 23 mg N L−1 d−1, and removal efficiencies 73 ± 13%. These conditions enabled flocs to act as nitrite sources while the carriers were nitrite sinks, with low abundance of nitrite oxidizing bacteria. The operational strategies in the source-sink framework can serve as a guideline for successful operation of mainstream PN/A reactors. |
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Place of Publication |
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Wos |
000558601200004 |
Publication Date |
2020-06-24 |
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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 |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
3 |
Open Access |
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Notes |
; D.S. was supported by a Ph.D. grant from the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWTVlaanderen, SB-131769). M.V.T. was supported by a Ph.D. SB Fellowship from the Research Foundation -Flanders (FWO-Vlaanderen, 1S03218N). ; |
Approved |
Most recent IF: 11.4; 2020 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:170054 |
Serial |
6559 |
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Author |
Milagres de Oliveira, T. |
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Title |
Three-dimensional characterisation of nanomaterials : from model-like systems to real nanostructures |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
230 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Abstract |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170020 |
Serial |
6627 |
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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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Place of Publication |
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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 |
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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 |
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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 |
Larrain, M.; Van Passel, S.; Thomassen, G.; Kresovic, U.; Alderweireldt, N.; Moerman, E.; Billen, P. |
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Title |
Economic performance of pyrolysis of mixed plastic waste: Open-loop versus closed-loop recycling |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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Volume |
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Issue |
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Pages |
122442 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
In recent decades new recycling technologies for mixed plastic waste have emerged. In pyrolysis, the polymer chains are thermally broken (pyrolyzed) to obtain hydrocarbon materials of different molecular weights such as naphtha, oil or waxes, whose yields can be controlled by varying the reaction parameters. Naphtha represents a closed-loop recycling process as it is a feedstock for (poly)olefins; while the co-production of waxes, having several applications in e.g. the construction industry, exemplifies an open-loop recycling process. This paper compares the economic performance of the pyrolysis of mixed polyolefin waste in a closed-loop and open-loop scheme, including a probabilistic approach to the most important variables. From an economic perspective, open-loop pyrolysis as presented outperforms closed-loop recycling, due to the high prices of wax. However, the results present a high dispersion caused by the volatility of the prices of crude oil and its derivates. Considering the current oil price projections, our case study analysis showed that for open-loop recycling there is a future probability of almost a 98 % of observing positive results and around 57 % of probability in the case of closed-loop recycling, under the assumptions made. Yet, in a future scenario where decarbonized electricity would decrease oil prices, the probability of a positive outcome reduces to 57 % for the open-loop case and to less than 8 % in the case of closed-loop recycling. To make these pathways attractive to investors, the nameplate capacity should be at least 70 kt/year for open-loop recycling and 115 kt/year for closed-loop recycling. A 120 kt/year plant should operate minimally at 80 % of its capacity for open-loop recycling, while closed-loop recycling would demand running close to maximum capacity. Security of feedstock supply therefore is required. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000579071300078 |
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 |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
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Notes |
This work was supported by the VLAIO Catalisti-ICON project MATTER (Mechanical and Thermochemical Recycling of mixed plastic waste; project HBC.2018.0262). |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
ENM @ enm @c:irua:170005 |
Serial |
6385 |
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Author |
Larrain, M.; Van Passel, S.; Thomassen, G.; Kresovic, U.; Alderweireldt, N.; Moerman, E.; Billen, P. |
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Title |
Economic performance of pyrolysis of mixed plastic waste: Open-loop versus closed-loop recycling |
Type |
A1 Journal Article |
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Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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Volume |
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Issue |
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Pages |
122442 |
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Keywords |
A1 Journal Article; Engineering Management (ENM) ; |
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Abstract |
In recent decades new recycling technologies for mixed plastic waste have emerged. In pyrolysis, the polymer chains are thermally broken (pyrolyzed) to obtain hydrocarbon materials of different molecular weights such as naphtha, oil or waxes, whose yields can be controlled by varying the reaction parameters. Naphtha represents a closed-loop recycling process as it is a feedstock for (poly)olefins; while the co-production of waxes, having several applications in e.g. the construction industry, exemplifies an open-loop recycling process. This paper compares the economic performance of the pyrolysis of mixed polyolefin waste in a closed-loop and open-loop scheme, including a probabilistic approach to the most important variables. From an economic perspective, open-loop pyrolysis as presented outperforms closed-loop recycling, due to the high prices of wax. However, the results present a high dispersion caused by the volatility of the prices of crude oil and its derivates. Considering the current oil price projections, our case study analysis showed that for open-loop recycling there is a future probability of almost a 98 % of observing positive results and around 57 % of probability in the case of closed-loop recycling, under the assumptions made. Yet, in a future scenario where decarbonized electricity would decrease oil prices, the probability of a positive outcome reduces to 57 % for the open-loop case and to less than 8 % in the case of closed-loop recycling. To make these pathways attractive to investors, the nameplate capacity should be at least 70 kt/year for open-loop recycling and 115 kt/year for closed-loop recycling. A 120 kt/year plant should operate minimally at 80 % of its capacity for open-loop recycling, while closed-loop recycling would demand running close to maximum capacity. Security of feedstock supply therefore is required. |
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Wos |
000579071300078 |
Publication Date |
2020-05-28 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
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Notes |
This work was supported by the VLAIO Catalisti-ICON project MATTER (Mechanical and Thermochemical Recycling of mixed plastic waste; project HBC.2018.0262). |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
ENM @ enm @c:irua:170005 |
Serial |
6386 |
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Author |
Mendonça, C.D.; Rahemi, V.; Hereijgers, J.; Breugelmans, T.; Machado, S.A.S.; De Wael, K. |
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Title |
Integration of a photoelectrochemical cell in a flow system for quantification of 4-aminophenol with titanium dioxide |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Electrochemistry Communications |
Abbreviated Journal |
Electrochem Commun |
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Volume |
117 |
Issue |
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Pages |
106767-5 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
The photoelectrochemical quantification of phenolic compounds such as hydroquinone (HQ) and 4-aminophenol (4-AP) is accomplished by integrating a photoelectrochemical cell into a flow injection analysis (FIA) setup. It is a well-known fact that during the electroanalysis of phenolic compounds, the electrode surface is susceptible to poisoning. However, electrode fouling can be reduced significantly by using the FIA system with periodic washing of the electrode. Reactive oxygen species (ROS), which are generated on the surface of TiO2 under UV light, can oxidize phenolic compounds such as 4-AP. The oxidized form of 4-AP is reduced back at the electrode surface, generating a measurable signal proportional to its concentration. The factors influencing the perfor-mance of the sensor, such as flow rate, applied potential for back reduction and pH, are investigated in detail. In the concentration range 0.0125-1.0 mu M, a linear correlation between the photocurrent and the concentration of 4-AP was observed with a sensitivity of 0.6 A M-1 cm(-2) and a limit of detection of 18 nM. A straightforward analytical methodology for the on-site, highly sensitive and low-cost quantification of phenolic compounds is presented, based on the use of TiO2 in a photoelectrochemical flow cell. |
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Wos |
000552618700004 |
Publication Date |
2020-06-13 |
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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 |
1388-2481; 1873-1902 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.4 |
Times cited |
1 |
Open Access |
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Notes |
; The authors thank FAPESP funding for the fellowship to Camila D. Mendonca (Grant #2018/13724-0) and FWO funding (grant 12T4219N and 28761) for the postdoctoral fellowship to Dr. Vanoushe Rahemi and Dr. Jonas Hereijgers. ; |
Approved |
Most recent IF: 5.4; 2020 IF: 4.396 |
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Call Number |
UA @ admin @ c:irua:169924 |
Serial |
6547 |
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Author |
Van Loon, J.; De Jong, M.; De Wael, K.; Du Bois, E. |
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Title |
Transposing testing from lab to on-site environment : a case of cocaine powder sampling |
Type |
P3 Proceeding |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development |
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Abstract |
This paper reports on the transition process to convert a specific lab technique to the on-site, real-life environment. Bringing a lab test to an on-site environment involves many difficulties regarding to the context, people skills and environmental support. Within this project, a case about sampling for an electrochemical measurement, was investigated as a basis to reason upon some general conclusions related to the process of transposing lab-tests to an on-site environment. The current lab test was analysed and compared with a focus group discussion with future users. Based on the findings, assumptions for the new sampling technique in the specific case were formulated. New low-tech methods to achieve the sampling were extensively tested and verified. Starting from this chosen case an argumentation was set up to generalise the conclusions, by reasoning on other cases of products that already passed this transition to the field. Based on a comparison, we could discuss that the selected parameters related to impact of the context environment, of the people that should handle the tests, related to the reasons for transposing the technology, and related to the technology that will be transposed to the on-site environment, were of importance of almost all cases and can therefore be considered as context-independent and related to the transfer to on-site testing. |
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ISBN |
978-94-6384-131-3 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169896 |
Serial |
6637 |
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Author |
Do, M.T.; Gauquelin, N.; Nguyen, M.D.; Wang, J.; Verbeeck, J.; Blom, F.; Koster, G.; Houwman, E.P.; Rijnders, G. |
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Title |
Interfacial dielectric layer as an origin of polarization fatigue in ferroelectric capacitors |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
10 |
Issue |
1 |
Pages |
7310 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Origins of polarization fatigue in ferroelectric capacitors under electric field cycling still remain unclear. Here, we experimentally identify origins of polarization fatigue in ferroelectric PbZr0.52Ti0.48O3 (PZT) thin-film capacitors by investigating their fatigue behaviours and interface structures. The PZT layers are epitaxially grown on SrRuO3-buffered SrTiO3 substrates by a pulsed laser deposition (PLD), and the capacitor top-electrodes are various, including SrRuO3 (SRO) made by in-situ PLD, Pt by in-situ PLD (Pt-inPLD) and ex-situ sputtering (Pt-sputtered). We found that fatigue behaviour of the capacitor is directly related to the top-electrode/PZT interface structure. The Pt-sputtered/PZT/SRO capacitor has a thin defective layer at the top interface and shows early fatigue while the Pt-inPLD/PZT/SRO and SRO/PZT/SRO capacitor have clean top-interfaces and show much more fatigue resistance. The defective dielectric layer at the Pt-sputtered/PZT interface mainly contains carbon contaminants, which form during the capacitor ex-situ fabrication. Removal of this dielectric layer significantly delays the fatigue onset. Our results clearly indicate that dielectric layer at ferroelectric capacitor interfaces is the main origin of polarization fatigue, as previously proposed in the charge injection model. |
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Wos |
000559953800003 |
Publication Date |
2020-04-30 |
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ISSN |
2045-2322 |
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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 |
18 |
Open Access |
OpenAccess |
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Notes |
; The authors acknowledge the financial support of the Nederlandse Organisatie voor Wetenschappelijk Onderzoek through Grant No. F62.3.15559. ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.259 |
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Call Number |
EMAT @ emat @c:irua:169865 |
Serial |
6374 |
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Author |
Vanrompay, H. |
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Title |
Toward fast and dose efficient electron tomography |
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Doctoral thesis |
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Year |
2020 |
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207 p. |
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Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169852 |
Serial |
6632 |
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Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M. |
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Title |
Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap |
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A1 Journal article |
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2020 |
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Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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32 |
Issue |
35 |
Pages |
355504-355508 |
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A1 Journal article; Condensed Matter Theory (CMT) |
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Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices. |
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000539375800001 |
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2020-04-29 |
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ISSN |
0953-8984 |
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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 |
45 |
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Notes |
; This work was supported by the National Research Foundation of Korea(NRF) Grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). In addition, this work was supported by the Flemish Science Foundation (FW0-Vl). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:169756 |
Serial |
6616 |
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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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8 |
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26 |
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13248-13260 |
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A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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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000546391600032 |
Publication Date |
2020-05-28 |
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2050-7488; 2050-7496 |
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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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