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Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
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Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
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Volume |
2 |
Issue |
3 |
Pages |
032006 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
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Wos |
000569868600001 |
Publication Date |
2020-07-16 |
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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 |
2515-7655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.9 |
Times cited |
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Open Access |
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Notes  |
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Approved |
Most recent IF: 6.9; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
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Author |
Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. |
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Title |
Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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Volume |
21 |
Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. |
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Wos |
000697616300009 |
Publication Date |
2020-10-02 |
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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 |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 6.2; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:181685 |
Serial |
7400 |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab initio modeling of few-layer dilute magnetic semiconductors |
Type |
P1 Proceeding |
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Year |
2021 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
141-145 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%. |
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Wos |
000766985400034 |
Publication Date |
2021-11-08 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-6654-0685-7 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
Not_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:187291 |
Serial |
7401 |
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Author |
Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab-initio study of magnetically intercalated Tungsten diselenide |
Type |
P1 Proceeding |
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Year |
2020 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
97-100 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition. |
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Wos |
000636981000025 |
Publication Date |
2020-11-02 |
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Abbreviated Series Title |
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Edition |
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ISSN |
978-4-86348-763-5 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:178345 |
Serial |
7402 |
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Author |
Gielis, J.; Tavkelidze, I.; Ricci, P.E. |
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Title |
About “bulky” links, generated by generalized Möbius-Listing bodies |
Type |
H3 Book chapter |
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Year |
2011 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
115-128
T2 - Proceedings of the International Conf |
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Keywords |
H3 Book chapter; Sustainable Energy, Air and Water Technology (DuEL) |
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ISBN |
978-9941-0-3727-6 |
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 |
no |
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Call Number |
UA @ admin @ c:irua:97753 |
Serial |
7403 |
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Author |
Gielis, J.; Tavkhelidze, I.; Ricci, P.E. |
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Title |
About “bulky” links generated by generalized Möbius-Listing bodies GML2n |
Type |
A2 Journal article |
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Year |
2013 |
Publication |
Journal of mathematical sciences |
Abbreviated Journal |
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Volume |
193 |
Issue |
3 |
Pages |
449-460 |
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Keywords |
A2 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In this paper, we consider the bulky knots and bulky links, which appear after cutting of a Generalized MöbiusListing GMLn2 body (with the radial cross section a convex plane 2-symmetric figure with two vertices) along a different Generalized MöbiusListing surfaces GMLn2 situated in it. The aim of this report is to investigate the number and geometric structure of the independent objects that appear after such a cutting process of GMLn2 bodies. In most cases we are able to count the indices of the resulting mathematical objects according to the known classification for the standard knots and links. |
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Publication Date |
2013-08-03 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1072-3374; 1573-8795 |
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 |
no |
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Call Number |
UA @ admin @ c:irua:110953 |
Serial |
7404 |
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Author |
Tavkhelidze, I.; Cassisa, C.; Gielis, J.; Ricci, P.E. |
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Title |
About “bulky” links, generated by generalized Möbius Listing's bodies GML3n |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Matematica e applicazioni : atti della Accademia nazionale dei Lincei |
Abbreviated Journal |
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Volume |
24 |
Issue |
1 |
Pages |
11-38 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In the present paper we consider the “bulky knots'' and ”bulky links'', which appear after cutting a Generalized Möbius Listing's GMLn3 body (whose radial cross section is a plane 3-symmetric figure with three vertices) along different Generalized Möbius Listing's surfaces GMLn2 situated in it. This article is aimed to investigate the number and geometric structure of the independent objects appearing after such a cutting process of GMLn3 bodies. In most cases we are able to count the indices of the resulting mathematical objects according to the known tabulation for Knots and Links of small complexity. |
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Wos |
000316567700002 |
Publication Date |
2013-03-13 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1120-6357 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:107174 |
Serial |
7405 |
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Author |
Tavkhelidze, I.; Gielis, J.; Pinelas, S. |
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Title |
About some methods of analytic representation and classification of a wide set of geometric figures with “complex” configuration |
Type |
A3 Journal article |
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Year |
2020 |
Publication |
Sn – 1512-0066 |
Abbreviated Journal |
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Volume |
34 |
Issue |
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Pages |
81-84 |
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Keywords |
A3 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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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:174475 |
Serial |
7406 |
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| Permanent link to this record |
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Author |
Tavkhelidze, I.; Gielis, J.; Pinelas, S. |
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Title |
About some methods of analytic representation and classification of a wide set of geometric figures with “complex” configuration |
Type |
H1 Book chapter |
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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 |
347-359
T2 - Differential and difference equations |
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Keywords |
H1 Book chapter; Sustainable Energy, Air and Water Technology (DuEL) |
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Wos |
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Publication Date |
2020-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Edition |
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ISSN |
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ISBN |
978-3-030-56322-6 |
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:174479 |
Serial |
7407 |
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Author |
Adams, F.C.; Van Grieken, R.E. |
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Title |
Absorption correction for X-ray-fluorescence analysis of aerosol loaded filters |
Type |
A1 Journal article |
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Year |
1975 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
47 |
Issue |
11 |
Pages |
1767-1773 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Wos |
A1975AN45700013 |
Publication Date |
2005-03-08 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:113639 |
Serial |
7408 |
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Author |
Markowicz, A.A.; Storms, H.M.; Van Grieken, R.E. |
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Title |
Absorption correction in electron probe x-ray microanalysis of thin samples |
Type |
A1 Journal article |
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Year |
1986 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
58 |
Issue |
7 |
Pages |
1282-1285 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Wos |
A1986C594100007 |
Publication Date |
2005-03-08 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:116524 |
Serial |
7409 |
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Author |
Van Dyck, P.M.; Van Grieken, R.E. |
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Title |
Absorption correction via scattered radiation in energy-dispersive X-ray fluorescence analysis for samples of variable composition and thickness |
Type |
A1 Journal article |
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Year |
1980 |
Publication |
Analytical chemistry |
Abbreviated Journal |
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Volume |
52 |
Issue |
12 |
Pages |
1859-1864 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Wos |
A1980KJ65700021 |
Publication Date |
2005-03-08 |
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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 |
0003-2700; 5206-882x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:116516 |
Serial |
7410 |
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Author |
Moropoulou, A.; Cakmak, A.; Labropoulos, K.C.; Van Grieken, R.; Torfs, K. |
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Title |
Accelerated microstructural evolution of a calcium-silicate-hydrate (C-S-H) phase in pozzolanic pastes using fine siliceous sources: comparison with historic pozzolanic mortars |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Cement and concrete research |
Abbreviated Journal |
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Volume |
34 |
Issue |
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Pages |
1-6 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Wos |
000224016100001 |
Publication Date |
2003-06-20 |
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ISSN |
0008-8846 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:49510 |
Serial |
7411 |
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| Permanent link to this record |
| |
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| |
|
Author |
Beames, A.; Broekx, S.; Heijungs, R.; Lookman, R.; Boonen, K.; Van Geert, Y.; Dendoncker, K.; Seuntjens, P. |
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| |
Title |
Accounting for land-use efficiency and temporal variations between brownfield remediation alternatives in life-cycle assessment |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Journal of cleaner production |
Abbreviated Journal |
|
|
| |
Volume |
101 |
Issue |
|
Pages |
109-117 |
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| |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
The latest life-cycle assessment methods account for land use, due to the production, use and disposal of products and services, in terms of ecosystem damage. The process of brownfield remediation converts otherwise idle urban space into productive space. The value to ecosystems in this context is of course limited since the brownfield site remains urban. When evaluating brownfield remediation technologies, the availability of space on-site is dependent on the duration of time required by the remediation technology to reach the remediation target. Remediation technology alternatives tend to vary largely in terms of duration. Comparative life-cycle assessments of remediation technologies, to date, present the large variations between alternatives in terms of remediation duration but do not translate this into an impact or parameter. The restored subsurface zone is often defined as a functional unit, when in fact the surface area is the resource restored by the remediation service. The economic benefits of making land resources available are particularly important considerations in the context of brownfield remediation. The research proposes an innovative impact assessment approach that allows land to be considered as a finite resource. The method is applied in a comparative life-cycle assessment of two potential remediation scenarios for an idle brownfield in the Brussels region of Belgium. The results show that there is a trade-off between greenhouse gas emissions and land availability and that both are largely dependent on the efficiency of the contaminant extraction mechanism. The results also raise the question as to whether the economic valuation of land, like precious metals and fossil fuels, provides an accurate reflection of the true value of the resource. Considering land as a resource at the midpoint level is also relevant in other urban contexts where competition exists between different land-uses, where urban sprawl is detrimental to undeveloped areas and where urban intensification is a policy objective. (C) 2015 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000356988200010 |
Publication Date |
2015-04-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0959-6526 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:127010 |
Serial |
7412 |
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| Permanent link to this record |
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Author |
Gerrits, N. |
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| |
Title |
Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
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| |
Volume |
12 |
Issue |
51 |
Pages |
12157-12164 |
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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 |
Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000734045900001 |
Publication Date |
2021-12-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.353 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 9.353 |
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| |
Call Number |
UA @ admin @ c:irua:184717 |
Serial |
7413 |
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| Permanent link to this record |
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Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D. |
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Title |
Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
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| |
Volume |
2 |
Issue |
2 |
Pages |
1251-1258 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000459948900037 |
Publication Date |
2019-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193759 |
Serial |
7414 |
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| Permanent link to this record |
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Author |
Scolfaro, D.; Finamor, M.; Trinchao, L.O.; Rosa, B.L.T.; Chaves, A.; Santos, P., V.; Iikawa, F.; Couto, O.D.D., Jr. |
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| |
Title |
Acoustically driven stark effect in transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
15 |
Issue |
9 |
Pages |
15371-15380 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
The Stark effect is one of the most efficient mechanisms to manipulate many-body states in nanostructured systems. In mono- and few-layer transition metal dichalcogenides, it has been successfully induced by optical and electric field means. Here, we tune the optical emission energies and dissociate excitonic states in MoSe2 monolayers employing the 220 MHz in-plane piezoelectric field carried by surface acoustic waves. We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions. A model for the acoustically induced Stark effect yields neutral exciton and trion in-plane polarizabilities of 530 and 630 x 10(-5) meV/(kV/cm)(2), respectively, which are considerably larger than those reported for monolayers encapsulated in hexagonal boron nitride. Large in-plane polarizabilities are an attractive ingredient to manipulate and modulate multiexciton interactions in two-dimensional semiconductor nanostructures for optoelectronic applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000703553600129 |
Publication Date |
2021-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
13.942 |
Times cited |
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Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 13.942 |
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| |
Call Number |
UA @ admin @ c:irua:182545 |
Serial |
7415 |
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| Permanent link to this record |
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Author |
Jochems, P.; Mueller, T.; Satyawali, Y.; Diels, L.; Dejonghe, W.; Hanefeld, U. |
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Title |
Active site titration of immobilized beta-galactosidase for the determination of active enzymes |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Biochemical engineering journal |
Abbreviated Journal |
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Volume |
93 |
Issue |
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Pages |
137-141 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In the present study, an active site titration method is demonstrated, to determine the amount of active enzyme (beta-galactosidase), immobilized on a support. Two types of supports were investigated, viz, amino acrylic resin and a mixed matrix membrane. Furthermore, 2',4'-dinitrophenyl 2-deoxy-2-fluoro-beta-D-galactopyranoside was used as an inhibitor for the active site titration of immobilized beta-galactosidase obtained from Kluyveromyces lactis. Using the active site titration, approximately 8.3 mg of active enzyme was found on 1 g of dried commercially available SPRIN imibond, which is an amino acrylic resin with covalently bound beta-galactosidase obtained from K. lactis. However, this method, in its present form, was not effective on the mixed matrix membranes due to the irreversible partial adsorption of the leaving group (2',4'-dinitrophenolate) by the membrane. This observation implied that it is important to investigate interactions between the support and the used inhibitor and leaving group. (C) 2014 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000347362100018 |
Publication Date |
2014-10-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1369-703x; 1873-295x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:123763 |
Serial |
7417 |
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| Permanent link to this record |
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Author |
Jacobs, L.; Buczyńska, A.; Walgraeve, C.; Potgieter-Vermaak, S.; Van Grieken, R.; et al. |
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Title |
Acute changes in pulse pressure in relation to constituents of particulate air pollution in elderly persons |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Environmental research |
Abbreviated Journal |
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Volume |
117 |
Issue |
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Pages |
60-67 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
An increased pulse pressure (difference between systolic and diastolic blood pressure) suggests aortic stiffening. The objective of this study was to examine the acute effects of both particulate matter (PM) mass and composition on blood pressure, among elderly persons. We carried out a panel study in persons living in elderly homes in Antwerp, Belgium. We recruited 88 non-smoking persons, 70% women with a mean age of 83 years (standard deviation: 5.2). Blood pressure was measured and a blood sample was collected on two time points, which were chosen so that there was an exposure contrast in ambient PM exposure. The elemental content of the collected indoor and outdoor PM2.5 (particulate matter with an aerodynamic diameter <2.5 μm) mass concentration was measured. Oxygenated polycyclic aromatic hydrocarbons (oxy-PAHs) on outdoor PM10 (particulate matter with an aerodynamic diameter <10 μm) were measured. Each interquartile range increase of 20.8 μg/m³ in 24-h mean outdoor PM2.5 was associated with an increase in pulse pressure of 4.0 mmHg (95% confidence interval: 1.86.2), in persons taking antihypertensive medication (n=57), but not in persons not using antihypertensive medication (n=31) (p for interaction: 0.02). Vanadium, iron and nickel contents of PM2.5 were significantly associated with systolic blood pressure and pulse pressure, among persons on antihypertensive medication. Similar results were found for indoor concentrations. Of the oxy-PAHs, chrysene-5,6-dione and benzo[a]pyrene-3,6-dione were significantly associated with increases in systolic blood pressure and pulse pressure. In elderly, pulse pressure was positively associated with acute increases in outdoor and indoor air pollution, among persons taking antihypertensive medication. These results might form a mechanistic pathway linking air pollution as a trigger of cardiovascular events. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000307912900008 |
Publication Date |
2012-06-18 |
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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 |
0013-9351; 1096-0953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:102569 |
Serial |
7418 |
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| Permanent link to this record |
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Author |
Satyawali, Y.; Seuntjens, P.; Van Roy, S.; Joris, I.; Vangeel, S.; Dejonghe, W.; Vanbroekhoven, K. |
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Title |
The addition of organic carbon and nitrate affects reactive transport of heavy metals in sandy aquifers |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Journal of contaminant hydrology |
Abbreviated Journal |
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Volume |
123 |
Issue |
3/4 |
Pages |
83-93 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Organic carbon introduction in the soil to initiate remedial measures, nitrate infiltration due to agricultural practices or sulphate intrusion owing to industrial usage can influence the redox conditions and pH, thus affecting the mobility of heavy metals in soil and groundwater. This study reports the fate of Zn and Cd in sandy aquifers under a variety of plausible in-situ redox conditions that were induced by introduction of carbon and various electron acceptors in column experiments. Up to 100% Zn and Cd removal (from the liquid phase) was observed in all the four columns, however the mechanisms were different. Metal removal in column K1 (containing sulphate), was attributed to biological sulphate reduction and subsequent metal precipitation (as sulphides). In the presence of both nitrate and sulphate (K2), the former dominated the process, precipitating the heavy metals as hydroxides and/or carbonates. In the presence of sulphate, nitrate and supplemental iron (Fe(OH)(3)) (K3), metal removal was also due to precipitation as hydroxides and/or carbonates. In abiotic column, K4, (with supplemental iron (Fe(OH)(3)), but no nitrate), cation exchange with soil led to metal removal. The results obtained were modeled using the reactive transport model PHREEQC-2 to elucidate governing processes and to evaluate scenarios of organic carbon, sulphate and nitrate inputs. (C) 2010 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000288979100001 |
Publication Date |
2010-12-29 |
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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 |
0169-7722 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:105591 |
Serial |
7419 |
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| Permanent link to this record |
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Author |
Legrand, S. |
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Title |
Advanced chemical imaging of artworks |
Type |
Doctoral thesis |
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Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
315 p. |
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Keywords |
Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Last century the field of heritage sciences expanded beyond imagination. The inventions of X-ray radiography and infrared reflectography allowed experts to investigate paintings below the surface as well. More recent developments led to the advent of the field of hyperspectral imaging, to which the advanced chemical imaging methods, used in this thesis work, belong. These techniques not only allow to identify the components present in artworks, but also to visualize their distribution over these objects. The resulting distribution maps permit a broader public to interpret the scientific data and to relate these results with the artwork itself. During this thesis work a range of flat artworks were investigated in a non-destructive manner using mainly two macroscopic imaging techniques: macroscopic X-ray fluorescence scanning and macroscopic Fourier transformed mid-infrared scanning in reflectance mode. The resulting images were sometimes supplemented with microscopic techniques on a minute selection of samples to fully understand the layer build-up, composition and distribution of these materials over the stratigraphy. Illuminated manuscripts pushed the interpretation of the macroscopic imaging techniques: due to the impossibility of sampling, all answers had to be obtained non-destructively. Documenting masterpieces such as the Ghent Altarpiece by means of chemical imaging techniques, helped the restoration team, assisted by the international commission to make the daring decision of manually removing the non-original paint layers. Scanning stained-glass windows allowed experts to document the panels, create situation reports, identify later infills and guide the restoration process in a more efficient manner. By initially applying non-destructive imaging techniques, many of the research/conservation questions could already be answered. Based on the resulting distribution maps, only a very limited amount of sampling was required to obtain a representative set to answer the remaining questions. In most cases the combination of multiple methods was necessary to fully understand the situation. A similar trend could be seen in the research field: the collaboration between divergent disciples was often required in order to explain all observations. In order to completely break through, the scanning speed of these techniques has to increase even more in order to cover an acceptable surface in one workday. Parallel with the operational speed, the (basic) data treatment should also be streamlined more in order to allow a broader user group to access the results. Once these two improvements are carried out, these techniques become accessible to a larger public. |
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Edition |
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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:176342 |
Serial |
7420 |
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| Permanent link to this record |
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Author |
Koch, K.; Samson, R.; Denys, S. |
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Title |
Aerodynamic characterisation of green wall vegetation based on plant morphology : an experimental and computational fluid dynamics approach |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Biosystems engineering |
Abbreviated Journal |
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Volume |
178 |
Issue |
|
Pages |
34-51 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The installation of urban green infrastructure, particularly green walls, has proven to be an effective strategy for the mitigation of particulate matter (PM) pollution and the urban heat island effect. For the interaction between vegetation, PM and the local microclimate, wind flow is the main driving force. In order to investigate these interactions in detail, it is important to know how air flows through vegetation. This study proposes a method based on the DarcyForchheimer equation, where vegetation is considered as a porous medium and several plant species and the effects of plant morphological characteristics are examined both experimentally and using computer simulations. Results showed that the DarcyForchheimer model is a simple and robust way to describe air flow through vegetation regardless of its morphology. This research provides a new vision on studying aerodynamic properties of vegetation in relation to their morphology and provides opportunities for model the interaction between vegetation and its environment. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000456902300003 |
Publication Date |
2018-11-22 |
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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 |
1537-5110 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:155994 |
Serial |
7421 |
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| Permanent link to this record |
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Author |
Artaxo, P.; Maenhaut, W.; Storms, H.; Van Grieken, R. |
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Title |
Aerosol characteristics and sources for the Amazon Basin during the wet season |
Type |
A1 Journal article |
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Year |
1990 |
Publication |
Journal of geophysical research |
Abbreviated Journal |
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Volume |
95 |
Issue |
10 |
Pages |
16971-16985 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
As a part of the NASA Global Tropospheric Experiment (GTE), aerosols were sampled in the tropical rain forest of the Amazon Basin during the Amazon Boundary Layer Experiment (ABLE 2B) in April and May 1987, in the wet season, when no forest burning occurs. Fine (dp < 2.0 μm) and coarse (2.0 < dp < 15 μm) aerosol fractions were collected using stacked filter units, at three sites under the forest canopy and at three levels of a tower inside the jungle. Particle-induced X ray emission (PIXE) was used to measure concentrations of 22 elements (Na, Mg, Al, Si, P, S, Cl, K, Ca, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn, Br, Rb, Sr, Zr, and Pb). Morphological and trace element measurements of individual particles were carried out by automated electron probe X ray microanalysis. Gravimetric analysis was performed to obtain the fine and coarse aerosol mass concentration. Absolute factor analysis was used to interpret the large data set of the trace element concentrations and to obtain elemental source profiles. Hierarchical cluster analysis was used to derive groups of individual particles. The concentrations of soil dust related elements (Al, Si, Ti, Fe, Mn) were 5 times larger in the wet season compared to the 1985 ABLE 2A dry season experiment. Biogenic aerosol related elements in the fine fraction showed lower concentrations in the wet season. Fine aerosol mass concentration averaged only 2.1±0.7 μg m−3, while the average coarse mass concentration was 6.1±1.8 μg m −3. Sulphur concentrations averaged 76±14 ng m −3 in the fine fraction and 37±9 ng m −3 in the coarse fraction. Biogenic aerosol-related elements were dominant under the forest canopy, while soil dust dominated at the top of the forest canopy. Only two factors explained about 90% of the data variability for the fine and coarse aerosol fractions. These were soil dust (represented mainly by Al, Si, Ti, Mn, and Fe) and biogenic aerosol (represented by K, P, Cl, S, Zn, and the aerosol mass concentration). Source profiles showed a homogeneous aerosol distribution with similar elemental compositions at the different sampling sites. Enrichment factor calculations revealed a soil dust elemental profile similar to the average bulk soil composition, and a biogenic component similar to the plant bulk elemental composition. Total aerosol mass source apportionment showed that biogenic particles account for 5595% of the airborne concentrations. The analysis of individual aerosol particles showed that the biogenic particles consist of leaf fragments, pollen grains, fungi, algae, and other types of particles. Several groups of particles with K, Cl, P, S, and Ca as minor elements could easily be identified as biogenic particles on the basis of their morphology. Considering the vast area of tropical rain forests and the concentrations measured in this work, it is possible that biogenic particles can play an important role in the global aerosol budget and in the global biogeochemical cycles of various elements. |
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A1990EB20200051 |
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2008-02-06 |
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0148-0227; 2156-2202; 0022-1406; 0196-6928; 0196-6936; 0885-3401; 8755-8556; 0196-2256; 0747-7309; 1 |
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Call Number |
UA @ admin @ c:irua:116931 |
Serial |
7422 |
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Author |
Koleleni, Y.I.A.; Van Grieken, R. |
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Title |
Aerosol composition as a function of particle size |
Type |
A3 Journal article |
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Year |
1993 |
Publication |
Tanzanian journal of science |
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Volume |
19 |
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49-61 |
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A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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UA @ admin @ c:irua:55572 |
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7423 |
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Van Grieken, R. |
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Title |
Aerosol composition studies using accelerator proton bombardment |
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P3 Proceeding |
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1974 |
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P3 Proceeding; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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UA @ admin @ c:irua:117458 |
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7424 |
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Author |
Eltayeb, M.A.H.; Van Grieken, R.E.; Maenhaut, W.; Annegarn, H.A.J. |
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Title |
Aerosol-soil fractionation for Namib Desert samples |
Type |
A1 Journal article |
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1993 |
Publication |
Atmospheric environment: part A : general topics |
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27 |
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669-678 |
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A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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A1993KY38100004 |
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2003-08-06 |
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0960-1686; 1878-2124 |
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UA @ admin @ c:irua:6247 |
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7425 |
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Author |
Eltayeb, M.A.H.; Van Grieken, R.E.; Maenhaut, W.; Annegarn, H.A.J. |
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Title |
Aerosol-soil fractionation for Namib desert samples |
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A3 Journal article |
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1992 |
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Journal of aersol science |
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23 |
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S1 |
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983-986 |
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A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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UA @ admin @ c:irua:2843 |
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7426 |
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Author |
Rojas, C.M.; Artaxo, P.; Van Grieken, R. |
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Title |
Aerosols in Santiago de Chile : a study using receptor modeling with X-ray fluorescence and single particle analysis |
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A1 Journal article |
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1990 |
Publication |
Atmospheric environment: part B : urban atmosphere |
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24 |
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2 |
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227-241 |
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A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Between 15 January and 26 February 1987, 51 fine and coarse mode aerosol samples were collected at the Universidad de Santiago de Chile Planetarium using a dichotomous sampler. The samples were analyzed by X-ray fluorescence for up to 17 elements (Mg, Al, Si, P, S, K, Ca, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn, Br and Pb). Aerosol particles were individually studied by Electron Probe Microanalysis (EPMA) and Laser Microprobe Mass Analysis (LAMMA). The data set consisting of aerosol elemental concentrations and meteorological variables was subjected to Principal Factor Analysis (PFA), allowing the identification of six fine mode particle source classes (soil, industrial, sulfate particles, traffic, residual oil, wood-burnings), and five coarse mode particle source classes (soil, industrial, traffic, residual oil, sulfate particles). Both PFA solutions explained about 81 and 90% of the total variance in the data set, respectively. The regression of elemental mass concentrations on the Absolute Principal Factor Scores allowed the estimation of the contribution of the different source classes to the Santiago aerosol. Within the fine fraction, secondary SO42− particles were responsible for about 49% of the fine mode aerosol mass concentration, while 26, 13, 6.4 and 5.6% were attributed to wood-burning/car exhausts, residual oil combustion, soil dust/metallurgical, and soil dust/wood-burning releases, respectively. The coarse fraction source apportionment was mainly dominated by soil dust, accounting for 74% of the coarse mode aerosol mass concentration. A composite of soil dust and industrial release accounted for 13%; a composite of secondary sulfates contributed with 9%; a composite of soil dust and automotive emissions, and secondary sulfates were responsible for 4 and 0.03% of the coarse aerosol mass concentration, respectively. EPMA results are in satisfactory agreement with those from the bulk analysis and allowed the identification of eight particle types in both fine and coarse mode aerosols, pertaining to different source classes, namely soil, seaspray, secondary SO42−, metallurgical emissions and biomass burning release. EPMA also evidenced that one of the most abundant particle types corresponded to marine aerosol, having an average diameter of 0.7 μm for the fine mode and 2.2 μm for the coarse mode aerosol. LAMMA results indicate that, in fact, seaspray has been transported into the city of Santiago de Chile airshed, suffering several transformations and a sulfur enrichment. This analytical technique also provided evidence of the abundance of carbon-rich particles, which were not detected by either the bulk X-ray analysis or EPMA; they are probably due to fossil-fuel combustion releases. |
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2003-08-06 |
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0957-1272; 1878-2132 |
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Call Number |
UA @ admin @ c:irua:116456 |
Serial |
7427 |
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Author |
Meerburg, F.A.; Boon, N.; Van Winckel, T.; Pauwels, K.; Vlaeminck, S.E. |
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Title |
The age of wastewater mining : selection for sludge with a maximum capture potential for organics in a high-rate contact stabilization system |
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P3 Proceeding |
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2015 |
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3 p.
T2 - IWA Resource Recovery Conference, 30 Aug |
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P3 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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UA @ admin @ c:irua:151144 |
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7428 |
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Worobiec, A.; Potgieter-Vermaak, S.S.; Berghmans, P.; Winkler, H.; Burger, R.; Van Grieken, R. |
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Title |
Air particulate emissions in developing countries : a case study in South Africa |
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A1 Journal article |
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2011 |
Publication |
Analytical letters |
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44 |
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11 |
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1907-1924 |
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A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP) |
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Atmospheric aerosols were collected during the winter in Bethlehem, South Africa. The particulate mass concentrations, ambient carbon mass concentrations, and chemical composition of various particulate fractions showed that the area is highly polluted. The fine particle mass concentrations peaked at 1000 µg/m3 for PM2.5. Ambient carbon mass concentrations ranged from 20 to 40 µg/m3. Single particle analysis confirmed that the fine particle fraction was dominated by organic particles. The topographical conditions, causing a low inversion, together with the high amounts of emissions from biomass burning, result in unacceptable levels of air pollution and pose a considerable health threat to the population. |
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000294602300006 |
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2011-08-12 |
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0003-2719 |
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Additional Links |
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Call Number |
UA @ admin @ c:irua:91079 |
Serial |
7429 |
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