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Records |
Links |
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Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
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Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
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| |
Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. |
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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 |
000955986000006 |
Publication Date |
2023-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2470-0053 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.4 |
Times cited |
1 |
Open Access  |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.4; 2023 IF: 2.366 |
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| |
Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
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| Permanent link to this record |
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Author |
Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. |
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Title |
Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Analytical Chemistry |
Abbreviated Journal |
Anal Chem |
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| |
Volume |
93 |
Issue |
4 |
Pages |
2394-2402 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
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Abstract |
The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products. |
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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 |
000618089100063 |
Publication Date |
2021-01-04 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0003-2700; 5206-882x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.32 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.32 |
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| |
Call Number |
UA @ admin @ c:irua:176206 |
Serial |
7864 |
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| Permanent link to this record |
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Author |
Chernozem, R., V; Romanyuk, K.N.; Grubova, I.; Chernozem, P., V.; Surmeneva, M.A.; Mukhortova, Y.R.; Wilhelm, M.; Ludwig, T.; Mathur, S.; Kholkin, A.L.; Neyts, E.; Parakhonskiy, B.; Skirtach, A.G.; Surmenev, R.A. |
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Title |
Enhanced piezoresponse and surface electric potential of hybrid biodegradable polyhydroxybutyrate scaffolds functionalized with reduced graphene oxide for tissue engineering |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nano Energy |
Abbreviated Journal |
Nano Energy |
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| |
Volume |
89 |
Issue |
B |
Pages |
106473 |
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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 |
Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering 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 |
000703592700002 |
Publication Date |
2021-08-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2211-2855 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
12.343 |
Times cited |
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Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 12.343 |
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| |
Call Number |
UA @ admin @ c:irua:182579 |
Serial |
7914 |
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| Permanent link to this record |
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Author |
Gonzalez-Quiroga, A.; Shtern, V.; Perreault, P.; Vandewalle, L.; Marin, G.B.; Van Geem, K.M. |
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Title |
Intensifying mass and heat transfer using a high-g stator-rotor vortex chamber |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Chemical Engineering And Processing |
Abbreviated Journal |
Chem Eng Process |
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| |
Volume |
169 |
Issue |
|
Pages |
108638-11 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Vortex reactors take advantage of the synergy between enhanced heat and mass transfer rates and multifunctional phenomena at different temporal and spatial scales. Proof-of-concept experiments with our novel and innovative STAtor-Rotor VOrtex Chamber (STARVOC) confirm its advantageous features for the sustainable production of chemicals and fuels. STARVOC is a high-g contactor that uses carrier flow (gas or liquid) tangential injection to drive a rotor attached to low-friction bearings. The vortex chamber inside the rotor contains a secondary phase or phases, such as a solids bed, a liquid layer, or a suspension. Carrier fluid passes through the perforated rotor wall and contacts a densely and uniformly distributed secondary phase with enhanced slip velocities. Experiments focused on pressure profiles, rotor angular velocity, and solids azimuthal velocity. With air as the carrier fluid and different solid particle beds as the secondary phase, STARVOC reached bed azimuthal velocities up to four-fold compared to those reached in Gas-Solid Vortex Units with fully static geometry. These results show its potential to improve interfacial heat and mass transfer rates and take advantage of flow energy and angular momentum. Due to its process intensification capabilities, STARVOC is a promising alternative for the state-of-the-art chemical industry. |
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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 |
000704946900008 |
Publication Date |
2021-09-17 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0255-2701 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.234 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 2.234 |
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| |
Call Number |
UA @ admin @ c:irua:181062 |
Serial |
8111 |
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| Permanent link to this record |
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Author |
Alvarez-Martin, A.; Wilcop, M.; Anderson, R.; Wendt, D.; Barden, R.; Kavich, G.M. |
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Title |
Investigation of volatile organic compounds in museum storage areas |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Air Quality Atmosphere And Health |
Abbreviated Journal |
Air Qual Atmos Hlth |
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| |
Volume |
14 |
Issue |
11 |
Pages |
1797-1809 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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Abstract |
This study investigates the complex mixture of volatile organic compounds (VOCs) released by and accumulated within a collection of historic medicinal, pharmaceutical, and cosmetic artifacts housed at the National Museum of American History (Smithsonian Institution). In recent years, staff have become concerned, both for the safety of the objects and for personnel working in the collection, about strong unremediated odors accumulating within several storage cabinets. Museum staff also wondered if non-odorous off-gassing might need remediation. Solid-phase microextraction combined with gas chromatography–mass spectrometry analysis (SPME–GC–MS) was used to identify VOCs present in the storage room housing the collection. Over 160 compounds were detected and identified overall. Among these, 49 appeared to be directly related to ingredients used in the manufacture of many collection items. The results of the study suggest that SPME–GC–MS can be a strong tool for the rapid screening of multicomponent museum collections exhibiting off-gassing problems, before the pursuit of other more tedious analytical approaches. Additionally, the study reveals valuable insight into the characteristic volatile emission of historic medicinal, pharmaceutical, and cosmetic artifacts, increasing understanding of, and decision-making for, similar collections of objects. Eventually, it is hoped that this information can be used to inform mitigation strategies for the capture and reduction of VOCs in collections storage areas. |
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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 |
000659058300001 |
Publication Date |
2021-06-08 |
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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 |
1873-9318 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.184 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 3.184 |
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Call Number |
UA @ admin @ c:irua:181923 |
Serial |
8129 |
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| Permanent link to this record |
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Author |
Baly, L.; Quesada, I.; Murray, A.S.; Martin, G.; van Espen, P.; Arteche, R.; Jain, M. |
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Title |
Modeling the charge deposition in quartz grains during natural irradiation and its influence on the optically stimulated luminescence signal |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Radiation Measurements |
Abbreviated Journal |
Radiat Meas |
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| |
Volume |
142 |
Issue |
|
Pages |
106564 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
The rate of charge deposition in quartz grains irradiated in natural conditions is computed by radiation transport modeling. Quartz luminescence models are modified with the addition of the resulting charge deposition term, and the influence of this process on the optically stimulated luminescence (OSL) signal is analyzed. The results indicate that the charge deposition occurring in the quartz grain during the time of residence within rock could lead to the depletion of trapped holes in the recombination centres. For the two different quartz models investigated here, complete depletion is expected to occur for rock ages between 500 Ma and 1100 Ma. It is predicted that for sedimentary quartz derived from such rocks, the OSL signal is dominated by the slow component. It was also found that the shape and saturation level of the natural sensitivity-corrected dose response curve (DRC) of quartz is affected by the charge deposition; specifically, a linear reduction of the saturation level with the age of the rock is observed. |
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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 |
000639160300003 |
Publication Date |
2021-03-18 |
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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 |
|
Series Issue |
|
Edition |
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| |
ISSN |
1350-4487 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.442 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 1.442 |
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Call Number |
UA @ admin @ c:irua:178307 |
Serial |
8265 |
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| Permanent link to this record |
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Author |
Maso, L.; Trande, M.; Liberi, S.; Moro, G.; Daems, E.; Linciano, S.; Sobott, F.; Covaceuszach, S.; Cassetta, A.; Fasolato, S.; Moretto, L.M.; De Wael, K.; Cendron, L.; Angelini, A. |
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Title |
Unveiling the binding mode of perfluorooctanoic acid to human serum albumin |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Protein Science |
Abbreviated Journal |
Protein Sci |
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| |
Volume |
30 |
Issue |
4 |
Pages |
830-841 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Perfluorooctanoic acid (PFOA) is a toxic compound that is absorbed and distributed throughout the body by noncovalent binding to serum proteins such as human serum albumin (hSA). Though the interaction between PFOA and hSA has been already assessed using various analytical techniques, a high resolution and detailed analysis of the binding mode is still lacking. We report here the crystal structure of hSA in complex with PFOA and a medium-chain saturated fatty acid (FA). A total of eight distinct binding sites, four occupied by PFOAs and four by FAs, have been identified. In solution binding studies confirmed the 4:1 PFOA-hSA stoichiometry and revealed the presence of one high and three low affinity binding sites. Competition experiments with known hSA-binding drugs allowed locating the high affinity binding site in sub-domain IIIA. The elucidation of the molecular basis of the interaction between PFOA and hSA might provide not only a better assessment of the absorption and elimination mechanisms of these compounds in vivo but also have implications for the development of novel molecular receptors for diagnostic and biotechnological 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 |
000625392600001 |
Publication Date |
2021-02-08 |
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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 |
0961-8368 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.523 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.523 |
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Call Number |
UA @ admin @ c:irua:176725 |
Serial |
8714 |
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| Permanent link to this record |
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Author |
Zheng, J.; Zhang, H.; Lv, J.; Zhang, M.; Wan, J.; Gerrits, N.; Wu, A.; Lan, B.; Wang, W.; Wang, S.; Tu, X.; Bogaerts, A.; Li, X. |
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Title |
Enhanced NH3Synthesis from Air in a Plasma Tandem-Electrocatalysis System Using Plasma-Engraved N-Doped Defective MoS2 |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
JACS Au |
Abbreviated Journal |
JACS Au |
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| |
Volume |
3 |
Issue |
5 |
Pages |
1328-1336 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
We have developed a sustainable method to produce NH3 directly from air using a plasma tandem-electrocatalysis system that operates via the N2−NOx−NH3 pathway. To efficiently reduce NO2− to NH3, we propose a novel electrocatalyst consisting of defective N-doped molybdenum sulfide nanosheets on vertical graphene arrays (N-MoS2/VGs). We used a plasma engraving process to form the metallic 1T phase, N doping, and S vacancies in the electrocatalyst simultaneously. Our system exhibited a remarkable NH3 production rate of 7.3 mg h−1 cm−2 at −0.53 V vs RHE, which is almost 100 times higher than the state-of-the-art electrochemical nitrogen reduction reaction and more than double that of other hybrid systems. Moreover, a low energy consumption of only 2.4 MJ molNH3−1 was achieved in this study. Density functional theory calculations revealed that S vacancies and doped N atoms play a dominant role in the selective reduction of NO2− to NH3. This study opens up new avenues for efficient NH3 production using cascade systems. |
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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 |
000981779300001 |
Publication Date |
2023-05-22 |
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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 |
2691-3704 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (51976191, 5227060056, 52276214) and the National Key Technologies R&D Program of China (2018YFE0117300). N.G. was financially supported through an NWO Rubicon Grant (019.202EN.012). X.T. acknowl- edges the support of the Engineering and Physical Sciences Research Council (EP/X002713/1). |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:196761 |
Serial |
8792 |
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| Permanent link to this record |
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Author |
Tampieri, F.; Espona-Noguera, A.; Labay, C.; Ginebra, M.-P.; Yusupov, M.; Bogaerts, A.; Canal, C. |
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Title |
Does non-thermal plasma modify biopolymers in solution? A chemical and mechanistic study for alginate |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
Biomaterials Science |
Abbreviated Journal |
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| |
Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
In the last decades, non-thermal plasma has been extensively investigated as a relevant tool for various biomedical applications, ranging from tissue decontamination to regeneration and from skin treatment to tumor therapies. This high versatility is due to the different kinds and amount of reactive oxygen and nitrogen species that can be generated during a plasma treatment and put in contact with the biological target. Some recent studies report that solutions of biopolymers with the ability to generate hydrogels, when treated with plasma, can enhance the generation of reactive species and influence their stability, resulting thus in the ideal media for indirect treatments of biological targets. The direct effects of the plasma treatment on the structure of biopolymers in water solution, as well as the chemical mechanisms responsible for the enhanced generation of RONS, are not yet fully understood. In this study, we aim at filling this gap by investigating, on the one hand, the nature and extent of the modifications induced by plasma treatment in alginate solutions, and, on the other hand, at using this information to explain the mechanisms responsible for the enhanced generation of reactive species as a consequence of the treatment. The approach we use is twofold: (i) investigating the effects of plasma treatment on alginate solutions, by size exclusion chromatography, rheology and scanning electron microscopy and (ii) study of a molecular model (glucuronate) sharing its chemical structure, by chromatography coupled with mass spectrometry and by molecular dynamics simulations. Our results point out the active role of the biopolymer chemistry during direct plasma treatment. Short-lived reactive species, such as OH radicals and O atoms, can modify the polymer structure, affecting its functional groups and causing partial fragmentation. Some of these chemical modifications, like the generation of organic peroxide, are likely responsible for the secondary generation of long-lived reactive species such as hydrogen peroxide and nitrite ions. This is relevant in view of using biocompatible hydrogels as vehicles for storage and delivery reactive species for targeted therapies. |
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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 |
000973699000001 |
Publication Date |
2023-04-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2047-4830 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
Agència de Gestió d’Ajuts Universitaris i de Recerca, SGR2022-1368 ; H2020 European Research Council, 714793 ; European Cooperation in Science and Technology, CA19110 CA20114 ; Secretaría de Estado de Investigación, Desarrollo e Innovación, PID2019-103892RB-I00/AEI/10.13039/501100011033 ; We thank Gonzalo Rodríguez Cañada and Xavier Solé-Martí (Universitat Politècnica de Catalunya) for help in collecting some of the experimental data and for the useful discussions. This work has been primarily funded by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. 714793). The authors acknowledge MINECO for PID2019103892RB-I00/AEI/10.13039/501100011033 project (CC). The authors belong to SGR2022-1368 (FT, AEN, CL, MPG, CC) and acknowledge Generalitat de Catalunya for the ICREA Academia Award for Excellence in Research of CC. We thank also COST Actions CA20114 (Therapeutical Applications of Cold Plasmas) and CA19110 (Plasma Applications for Smart and Sustainable Agriculture) for the stimulating environment provided. |
Approved |
Most recent IF: 6.6; 2023 IF: 4.21 |
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Call Number |
PLASMANT @ plasmant @c:irua:196773 |
Serial |
8794 |
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| Permanent link to this record |
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Author |
Wang, J.; Zhang, K.; Mertens, M.; Bogaerts, A.; Meynen, V. |
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Title |
Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
APPLIED CATALYSIS B-ENVIRONMENTAL |
Abbreviated Journal |
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| |
Volume |
337 |
Issue |
|
Pages |
122977 |
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| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
This study presents new insights on the effect of (sub)micrometer particle sized materials in plasma-based CO2-
CH4 reforming by investigating the performance of SiO2 spheres (with/without supported metal) of varying
particle sizes. (Sub)micron particles synthesized through the St¨ober method were used instead of (sub)millimeter
particles employed in previous studies. Increasing particle size (from 120 nm to 2390 nm) was found to first
increase and then decrease conversion and energy yield, with optimal performance achieved using 740 nm 5 wt%
Ni loaded SiO2, which improved CO2 and CH4 conversion, and energy yield to 44%, 55%, and 0.271 mmol/kJ,
respectively, compared to 20%, 27%, and 0.116 mmol/kJ in an empty reactor at the same flow rate. This is the
first to achieve significant performance improvement in a fully packed reactor, highlighting the importance of
selecting a suitable particle size. The findings can offer guidance towards rational design of catalysts for plasmabased
reactions. |
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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 |
001056527600001 |
Publication Date |
2023-06-09 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
22.1 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
This work is supported by the China Scholarship Council (No. 201806060123); and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). |
Approved |
Most recent IF: 22.1; 2023 IF: 9.446 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:196955 |
Serial |
8797 |
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| Permanent link to this record |
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| |
|
Author |
Wang, J.; Zhang, K.; Mertens, M.; Bogaerts, A.; Meynen, V. |
|
| |
Title |
Plasma-based dry reforming of methane in a dielectric barrier discharge reactor: Importance of uniform (sub)micron packings/catalysts to enhance the performance |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
APPLIED CATALYSIS B-ENVIRONMENTAL |
Abbreviated Journal |
|
|
| |
Volume |
337 |
Issue |
|
Pages |
122977 |
|
| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
|
| |
Abstract |
This study presents new insights on the effect of (sub)micrometer particle sized materials in plasma-based CO2-
CH4 reforming by investigating the performance of SiO2 spheres (with/without supported metal) of varying
particle sizes. (Sub)micron particles synthesized through the St¨ober method were used instead of (sub)millimeter
particles employed in previous studies. Increasing particle size (from 120 nm to 2390 nm) was found to first
increase and then decrease conversion and energy yield, with optimal performance achieved using 740 nm 5 wt%
Ni loaded SiO2, which improved CO2 and CH4 conversion, and energy yield to 44%, 55%, and 0.271 mmol/kJ,
respectively, compared to 20%, 27%, and 0.116 mmol/kJ in an empty reactor at the same flow rate. This is the
first to achieve significant performance improvement in a fully packed reactor, highlighting the importance of
selecting a suitable particle size. The findings can offer guidance towards rational design of catalysts for plasmabased
reactions. |
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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 |
001056527600001 |
Publication Date |
2023-06-09 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
22.1 |
Times cited |
|
Open Access |
Not_Open_Access |
|
| |
Notes |
This work is supported by the China Scholarship Council (No. 201806060123); and the VLAIO Catalisti transition project CO2PERATE (HBC.2017.0692). K.Z acknowledges the EASiCHEM project funded by the Flemish Strategic Basic Research Program of the Catalisti cluster and Flanders Innovation & Entrepreneurship (HBC.2018.0484). |
Approved |
Most recent IF: 22.1; 2023 IF: 9.446 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:196955 |
Serial |
8798 |
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| Permanent link to this record |
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| |
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Author |
Adhami Sayad Mahaleh, M.; Narimisa, M.; Nikiforov, A.; Gromov, M.; Gorbanev, Y.; Bitar, R.; Morent, R.; De Geyter, N. |
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| |
Title |
Nitrogen Oxidation in a Multi-Pin Plasma System in the Presence and Absence of a Plasma/Liquid Interface |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
Applied Sciences |
Abbreviated Journal |
Applied Sciences |
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| |
Volume |
13 |
Issue |
13 |
Pages |
7619 |
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| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
The recent energy crisis revealed that there is a strong need to replace hydrocarbon-fueled industrial nitrogen fixation processes by alternative, more sustainable methods. In light of this, plasma-based nitrogen fixation remains one of the most promising options, considering both theoretical and experimental aspects. Lately, plasma interacting with water has received considerable attention in nitrogen fixation applications as it can trigger a unique gas- and liquid-phase chemistry. Within this context, a critical exploration of plasma-assisted nitrogen fixation with or without water presence is of great interest with an emphasis on energy costs, particularly in plasma reactors which have potential for large-scale industrial application. In this work, the presence of water in a multi-pin plasma system on nitrogen oxidation is experimentally investigated by comparing two pulsed negative DC voltage plasmas in metal–metal and metal–liquid electrode configurations. The plasma setups are designed to create similar plasma properties, including plasma power and discharge regime in both configurations. The system energy cost is calculated, considering nitrogen-containing species generated in gas and liquid phases as measured by a gas analyzer, nitrate sensor, and a colorimetry method. The energy cost profile as a function of specific energy input showed a strong dependency on the plasma operational frequency and the gas flow rate, as a result of different plasma operation regimes and initiated reverse processes. More importantly, the presence of the plasma/liquid interface increased the energy cost up to 14 ± 8%. Overall, the results showed that the presence of water in the reaction zone has a negative impact on the nitrogen fixation process. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001031217300001 |
Publication Date |
2023-06-28 |
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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 |
|
Series Issue |
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Edition |
|
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| |
ISSN |
2076-3417 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
NITROPLASM FWO-FNRS Excellence of Science, 30505023 ; European Union-NextGenerationEU, G0G2322N ; |
Approved |
Most recent IF: 2.7; 2023 IF: 1.679 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:198153 |
Serial |
8802 |
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| Permanent link to this record |
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Author |
Abduvokhidov, D.; Yusupov, M.; Shahzad, A.; Attri, P.; Shiratani, M.; Oliveira, M.C.; Razzokov, J. |
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| |
Title |
Unraveling the Transport Properties of RONS across Nitro-Oxidized Membranes |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
Biomolecules |
Abbreviated Journal |
Biomolecules |
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| |
Volume |
13 |
Issue |
7 |
Pages |
1043 |
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| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
The potential of cold atmospheric plasma (CAP) in biomedical applications has received significant interest, due to its ability to generate reactive oxygen and nitrogen species (RONS). Upon exposure to living cells, CAP triggers alterations in various cellular components, such as the cell membrane. However, the permeation of RONS across nitrated and oxidized membranes remains understudied. To address this gap, we conducted molecular dynamics simulations, to investigate the permeation capabilities of RONS across modified cell membranes. This computational study investigated the translocation processes of less hydrophilic and hydrophilic RONS across the phospholipid bilayer (PLB), with various degrees of oxidation and nitration, and elucidated the impact of RONS on PLB permeability. The simulation results showed that less hydrophilic species, i.e., NO, NO2, N2O4, and O3, have a higher penetration ability through nitro-oxidized PLB compared to hydrophilic RONS, i.e., HNO3, s-cis-HONO, s-trans-HONO, H2O2, HO2, and OH. In particular, nitro-oxidation of PLB, induced by, e.g., cold atmospheric plasma, has minimal impact on the penetration of free energy barriers of less hydrophilic species, while it lowers these barriers for hydrophilic RONS, thereby enhancing their translocation across nitro-oxidized PLB. This research contributes to a better understanding of the translocation abilities of RONS in the field of plasma biomedical applications and highlights the need for further analysis of their role in intracellular signaling pathways. |
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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 |
001035160000001 |
Publication Date |
2023-06-27 |
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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 |
2218-273X |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
This research was funded by the Innovative Development Agency of the Republic of Uzbekistan, grant number FZ-2020092817. |
Approved |
Most recent IF: NA |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:198154 |
Serial |
8803 |
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| Permanent link to this record |
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Author |
Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A. |
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| |
Title |
Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling |
Type |
A1 Journal Article |
| |
Year |
2023 |
Publication |
Plasma Sources Science and Technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
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| |
Volume |
32 |
Issue |
6 |
Pages |
064004 |
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| |
Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research. |
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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 |
001021250100001 |
Publication Date |
2023-06-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.8 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. |
Approved |
Most recent IF: 3.8; 2023 IF: 3.302 |
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Call Number |
PLASMANT @ plasmant @c:irua:197760 |
Serial |
8811 |
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| Permanent link to this record |
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Author |
Conti, S.; Perali, A.; Hamilton, A.R.; Milošević, M.V.; Peeters, F.M.; Neilson, D. |
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Title |
Chester supersolid of spatially indirect excitons in double-layer semiconductor heterostructures |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Physical review letters |
Abbreviated Journal |
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| |
Volume |
130 |
Issue |
5 |
Pages |
057001-57006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A supersolid, a counterintuitive quantum state in which a rigid lattice of particles flows without resistance, has to date not been unambiguously realized. Here we reveal a supersolid ground state of excitons in a double-layer semiconductor heterostructure over a wide range of layer separations outside the focus of recent experiments. This supersolid conforms to the original Chester supersolid with one exciton per supersolid site, as distinct from the alternative version reported in cold-atom systems of a periodic density modulation or clustering of the superfluid. We provide the phase diagram augmented by the supersolid. This new phase appears at layer separations much smaller than the predicted exciton normal solid, and it persists up to a solid-solid transition where the quantum phase coherence collapses. The ranges of layer separations and exciton densities in our phase diagram are well within reach of the current experimental capabilities. |
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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 |
000968650900001 |
Publication Date |
2023-02-01 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
|
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ISSN |
0031-9007; 1079-7114 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.6 |
Times cited |
7 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 8.6; 2023 IF: 8.462 |
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Call Number |
UA @ admin @ c:irua:196742 |
Serial |
8817 |
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| Permanent link to this record |
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Author |
Pandey, T.; Peeters, F.M.; Milošević, M.V. |
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Title |
High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
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| |
Volume |
11 |
Issue |
33 |
Pages |
11185-11194 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics. |
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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 |
001041124900001 |
Publication Date |
2023-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
6.4 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: 5.256 |
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Call Number |
UA @ admin @ c:irua:198296 |
Serial |
8821 |
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| Permanent link to this record |
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Author |
Wang, Y.-T.; Wu, S.-M.; Luo, G.-Q.; Tian, G.; Wang, L.-Y.; Xiao, S.-T.; Wu, J.-X.; Wu, A.; Wu, K.-J.; Lenaerts, S.; Yang, X.-Y. |
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Title |
A core-shell confined Pd@TS-1 @meso-SiO2 catalyst and its synergy effect on styrene oxidation |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Applied catalysis : A : general |
Abbreviated Journal |
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| |
Volume |
650 |
Issue |
|
Pages |
119016-6 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Dual active sites from acidic zeolite and Pd are not only capable of catalyzing multiple type of reactions, but could also generate unique functions owing to the synergy between metals and acidic sites. However, there are only a few reports on the investigation of the synergy of acid/Pd dual sites in TS-1. Herein, TS-1 confined Pd catalyst with mesoporous silica shell (Pd@TS-1 @meso-SiO2) has been successfully synthesized and its synergy effect contributes to the enhanced conversion rate (19.2%) and selectivity (74.7%) on styrene oxidation. The interaction between Pd and TS-1 has been investigated by EPR and 1H NMR techniques, the experimental measurements show an obvious change in the signal distribution of weakly acidic terminal hydroxyls and hydrogen-bonding silanols. The schematic illustration of selective styrene oxidation in the model of Pd@TS-1 @meso-SiO2 is proposed to clarify the synergistic effect on styrene oxidation between TS-1 and Pd nanoparticles at an atomic-/nanoscale. |
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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 |
001015700000001 |
Publication Date |
2022-12-28 |
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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 |
0926-860x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.5 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 5.5; 2023 IF: 4.339 |
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Call Number |
UA @ admin @ c:irua:197805 |
Serial |
8826 |
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| Permanent link to this record |
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Author |
Zhu, W.; Van Tendeloo, M.; Alloul, A.; Vlaeminck, S.E. |
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Title |
Feasibility of a return-sludge nursery concept for mainstream anammox biostimulation : creating optimal conditions for anammox to recover and grow in a parallel tank |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Bioresource technology |
Abbreviated Journal |
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| |
Volume |
385 |
Issue |
|
Pages |
129359-12 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
To overcome limiting anammox activity under sewage treatment conditions, a return-sludge nursery concept is proposed. This concept involves blending sludge reject water treated with partial nitritation with mainstream effluent to increase the temperature, N levels, and electrical conductivity (EC) of the anammox nursery reactor, which sludge periodically passes through the return sludge line of the mainstream system. Various nursery frequencies were tested in two 2.5 L reactors, including 0.5-2 days of nursery treatment per 3.5-14 days of the total operation. Bioreactor experiments showed that nursery increased nitrogen removal rates during mainstream operation by 33-38%. The increased anammox activity can be partly (35-60%) explained by higher temperatures. Elevated EC, higher nitrogen concentrations, and a putative synergy and/or unknown factor were responsible for 15-16%, 12-14%, and 10-36%, respectively. A relatively stable microbial community was observed, dominated by a “Candidatus Brocadia” member. This new concept boosted activity and sludge growth, which may facilitate mainstream anammox implementations based on partial nitritation/anammox or partial nitrification/denitratation/anammox. |
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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 |
001031586400001 |
Publication Date |
2023-06-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0960-8524 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
11.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 11.4; 2023 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:198259 |
Serial |
8866 |
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| Permanent link to this record |
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Author |
Ying, J.; Xiao, Y.; Chen, J.; Hu, Z.-Y.; Tian, G.; Van Tendeloo, G.; Zhang, Y.; Symes, M.D.D.; Janiak, C.; Yang, X.-Y. |
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Title |
Fractal design of hierarchical PtPd with enhanced exposed surface atoms for highly catalytic activity and stability |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nano letters |
Abbreviated Journal |
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| |
Volume |
23 |
Issue |
16 |
Pages |
7371-7378 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Hierarchicalassembly of arc-like fractal nanostructures not onlyhas its unique self-similarity feature for stability enhancement butalso possesses the structural advantages of highly exposed surface-activesites for activity enhancement, remaining a great challenge for high-performancemetallic nanocatalyst design. Herein, we report a facile strategyto synthesize a novel arc-like hierarchical fractal structure of PtPdbimetallic nanoparticles (h-PtPd) by using pyridinium-type ionic liquidsas the structure-directing agent. Growth mechanisms of the arc-likenanostructured PtPd nanoparticles have been fully studied, and precisecontrol of the particle sizes and pore sizes has been achieved. Dueto the structural features, such as size control by self-similaritygrowth of subunits, structural stability by nanofusion of subunits,and increased numbers of exposed active atoms by the curved homoepitaxialgrowth, h-PtPd displays outstanding electrocatalytic activity towardoxygen reduction reaction and excellent stability during hydrothermaltreatment and catalytic process. |
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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 |
001042181100001 |
Publication Date |
2023-08-03 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
10.8 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 10.8; 2023 IF: 12.712 |
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| |
Call Number |
UA @ admin @ c:irua:198408 |
Serial |
8870 |
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| Permanent link to this record |
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|
Author |
Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
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| |
Title |
Gaussian approximation potentials for accurate thermal properties of two-dimensional materials |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nanoscale |
Abbreviated Journal |
|
|
| |
Volume |
15 |
Issue |
19 |
Pages |
8772-8780 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. In this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations. |
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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 |
000976615200001 |
Publication Date |
2023-04-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2040-3364; 2040-3372 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 7.367 |
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| |
Call Number |
UA @ admin @ c:irua:196722 |
Serial |
8873 |
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| Permanent link to this record |
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Author |
Moro, G.; Foumthuim, C.J.D.; Spinaci, M.; Martini, E.; Cimino, D.; Balliana, E.; Lieberzeit, P.; Romano, F.; Giacometti, A.; Campos, R.; De Wael, K.; Moretto, L.M. |
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| |
Title |
How perfluoroalkyl substances modify fluorinated self-assembled monolayer architectures : an electrochemical and computational study |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Analytica chimica acta |
Abbreviated Journal |
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| |
Volume |
1204 |
Issue |
|
Pages |
339740-12 |
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| |
Keywords |
A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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| |
Abstract |
There is an urgent need for sensing strategies to screen perfluoroalkyl substances (PFAS) in aqueous matrices. These strategies must be applicable in large-scale monitoring plans to face the ubiquitous use of PFAS, their wide global spread, and their fast evolution towards short-chain, branched molecules. To this aim, the changes in fluorinated self-assembled monolayers (SAM) with different architectures (pinholes/defects-free and with randomized pinholes/defects) were studied upon exposure to both long and short-chain PFAS. The applicability of fluorinated SAM in PFAS sensing was evaluated. Changes in the SAM structures were characterised combining electrochemical impedance spectroscopy and voltam-metric techniques. The experimental data interpretation was supported by molecular dynamics simu-lations to gain a more in-depth understanding of the interaction mechanisms involved. Pinhole/defect-free fluorinated SAM were found to be applicable to long-chain PFAS screening within switch-on sensing strategy, while a switch-off sensing strategy was reported for screening of both short/long-chain PFAS. These strategies confirmed the possibility to play on fluorophilic interactions when designing PFAS screening methods.(c) 2022 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 |
000789493000010 |
Publication Date |
2022-03-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0003-2670; 1873-4324 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:188658 |
Serial |
8880 |
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| Permanent link to this record |
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Author |
Gamon, J.; Bassat, J.-M.; Villesuzanne, A.; Duttine, M.; Batuk, M.; Vandemeulebroucke, D.; Hadermann, J.; Alassani, F.; Weill, F.; Durand, E.; Demourgues, A. |
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Title |
Impact of anionic ordering on the iron site distribution and valence states in oxyfluoride Sr2FeO3+xF1-x(x=0.08, 0.2) with a layered Perovskite network |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Inorganic chemistry |
Abbreviated Journal |
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| |
Volume |
62 |
Issue |
27 |
Pages |
10822-10832 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Sr2FeO3+x F1-x (x = 0.08, 0.2), an n = 1 Ruddlesden-Popperphase, was synthesized from the oxidationof Sr2FeO3F in air at high temperature followinga fluorine for oxygen substitution and Fe3+ to Fe4+ oxidation. A structural investigation of both compounds was performedusing complementary and high-resolution techniques (Synchrotron X-rayand electron diffraction, Mo''ssbauer spectroscopy, HR-STEM)coupled to DFT calculation. This study reveals that oxidation leadsto a high degree of apical anion disorder coupled to antiphase boundaries. Sr2FeO3F, an oxyfluoride compoundwith an n = 1 Ruddlesden-Popper structure,was identifiedas a potential interesting mixed ionic and electronic conductor (MIEC).The phase can be synthesized under a range of different pO(2) atmospheres, leading to various degrees of fluorinefor oxygen substitution and Fe4+ content. A structuralinvestigation and thorough comparison of both argon- and air-synthesizedcompounds were performed by combining high-resolution X-ray and electrondiffraction, high-resolution scanning transmission electron microscopy,Mo''ssbauer spectroscopy, and DFT calculations. While the argon-synthesizedphase shows a well-behaved O/F ordered structure, this study revealedthat oxidation leads to averaged large-scale anionic disorder on theapical site. In the more oxidized Sr2FeO3.2F0.8 oxyfluoride, containing 20% of Fe4+, two differentFe positions can be identified with a 32%/68% occupancy (P4/nmm space group). This originates due to the presenceof antiphase boundaries between ordered domains within the grains.Relations between site distortion and valence states as well as stabilityof apical anionic sites (O vs F) are discussed. This study paves theway for further studies on both ionic and electronic transport propertiesof Sr2FeO3.2F0.8 and its use in MIEC-baseddevices, such as solid oxide fuel cells. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001018974700001 |
Publication Date |
2023-06-29 |
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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 |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
4.6 |
Times cited |
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Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 4.6; 2023 IF: 4.857 |
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| |
Call Number |
UA @ admin @ c:irua:197789 |
Serial |
8881 |
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| Permanent link to this record |
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Author |
Drăgan, A.-M.; Parrilla, M.; Sleegers, N.; Slosse, A.; Van Durme, F.; van Nuijs, A.; Oprean, R.; Cristea, C.; De Wael, K. |
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Title |
Investigating the electrochemical profile of methamphetamine to enable fast on-site detection in forensic analysis |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Talanta : the international journal of pure and applied analytical chemistry |
Abbreviated Journal |
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| |
Volume |
255 |
Issue |
|
Pages |
124208-124211 |
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| |
Keywords |
A1 Journal article; Toxicological Centre; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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| |
Abstract |
Methamphetamine (MA) is a synthetic psychoactive drug which is consumed both licitly and illicitly. In some countries it is prescribed for attention-deficit and hyperactivity disorder, and short-term treatment of obesity. More often though, it is abused for its psychostimulant properties. Unfortunately, the spread and abuse of this synthetic drug have increased globally, being reported as the most widely consumed synthetic psychoactive drug in the world in 2019. Attempting to overcome the shortcomings of the currently used on-site methods for MA detection in suspected cargos, the present study explores the potential of electrochemical identification of MA by means of square wave voltammetry on disposable graphite screen-printed electrodes. Hence, the analytical characterization of the method was evaluated under optimal conditions exhibiting a linear range between 50 mu M and 2.5 mM MA, a LOD of 16.7 mu M, a LOQ of 50.0 mu M and a sensitivity of 5.3 mu A mM-1. Interestingly, two zones in the potential window were identified for the detection of MA, depending on its concentration in solution. Furthermore, the oxidative pathway of MA was elucidated employing liquid chromatography – mass spectrometry to understand the change in the electrochemical profile. Thereafter, the selectivity of the method towards MA in mixtures with other drugs of abuse as well as common adulterants/cutting agents was evaluated. Finally, the described method was employed for the analysis of MA in confiscated samples and compared with forensic methods, displaying its potential as a fast and easy-to-use method for on-site analysis. |
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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 |
000925076200001 |
Publication Date |
2023-01-05 |
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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 |
0039-9140; 1873-3573 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
6.1 |
Times cited |
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Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 6.1; 2023 IF: 4.162 |
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Call Number |
UA @ admin @ c:irua:194314 |
Serial |
8890 |
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| Permanent link to this record |
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Author |
Truta, F.; Cruz, A.G.; Tertis, M.; Zaleski, C.; Adamu, G.; Allcock, N.S.; Suciu, M.; Stefan, M.-G.; Kiss, B.; Piletska, E.; De Wael, K.; Piletsky, S.A.; Cristea, C. |
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Title |
NanoMIPs-based electrochemical sensors for selective detection of amphetamine |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Microchemical journal |
Abbreviated Journal |
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| |
Volume |
191 |
Issue |
|
Pages |
108821-10 |
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Keywords |
A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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| |
Abstract |
A highly sensitive and portable electrochemical sensor based on molecularly imprinted nanoparticles (nanoMIPs) was developed. NanoMIPs were computationally designed for specific recognition of amphetamine, and then synthetized using solid phase synthesis. NanoMIPs were immobilized onto screen-printed carbon electrodes using a composite film comprising chitosan, nanoMIPs, and graphene oxide.Ferrocenylmethyl methacrylate was incorporated in nanoMIPs allowing electrochemical detection. The signal recorded for the electrochemical oxidation of ferrocene has proven to be dependent on the presence of amphetamine interacting with nanMIPs. The sensor was tested successfully with street samples, with high sensitivity and satisfactory recoveries (from 100.9% to 107.6%). These results were validated with UPL-MS/MS. The present technology is suitable for forensic applications in selective determination of amphetamine in street samples. |
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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 |
001008428600001 |
Publication Date |
2023-05-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.8 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.8; 2023 IF: 3.034 |
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Call Number |
UA @ admin @ c:irua:197397 |
Serial |
8903 |
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| Permanent link to this record |
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Author |
Borah, R.; Kumar, A.; Samantaray, M.; Desai, A.; Tseng, F.-G. |
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Title |
Photothermal heating of Au nanorods and nanospheres : temperature characteristics and strength of convective forces |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Plasmonics |
Abbreviated Journal |
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| |
Volume |
18 |
Issue |
4 |
Pages |
1449-1465 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The nanoscale photothermal effect and the optofluidic convection around plasmonic nanoparticles drive the application of such nanoparticles in micro-environment. In this work, heat transfer and fluid flow around Au nanospheres and nanorods in water medium under continuous and pulsed wave laser irradiance was investigated using an FEM based numerical framework. Au nanospheres of a wide range of diameter: 40 nm = Diameter (D) = 180 nm and relatively large nanorods (diameter: 50 nm) with varying aspect ratio (1 = Aspect ratio (A) = 5) and orientation (0 degrees = ? = 90 degrees, ? = 0 degrees, 90 degrees) with respect to the incident EM radiation were investigated for continuous wave (CW) and pulsed wave laser. It was found that although nanorods can attain much higher temperature than nanospheres, orientation of a nanorod is an important factor to be carefully considered in applications. In micro-scale spherical and hemispherical confinements (diameter < 14.4 p.m), the convective velocity fields around nanoparticles is in the order of 10-9 m/s, with only a weak effect of the slip or no-slip boundary condition on the confining walls. Importantly, the size of the confinement has a strong effect leading to an order of magnitude stronger convection for 14.4 p.m (diameter) spherical confinement as compared to 3.6 p.m confinement. Additionally close proximity of the nanoparticles to the confining walls strongly reduces (by an order of magnitude) the convective currents. The results reported herein provides important insights for the use of photothermal nanoparticles in microscale confined space (e.g. cellular environment) for applications such as optical tweezers, photoporation, etc. |
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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 |
000985445100001 |
Publication Date |
2023-05-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
1557-1955; 1557-1963 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3; 2023 IF: 2.139 |
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Call Number |
UA @ admin @ c:irua:197380 |
Serial |
8914 |
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| Permanent link to this record |
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Author |
Foltyn, M.; Norowski, K.; Wyszynski, M.J.; De Arruda, A.S.; Milošević, M.V.; Zgirski, M. |
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Title |
Probing confined vortices with a superconducting nanobridge |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physical review applied |
Abbreviated Journal |
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Volume |
19 |
Issue |
4 |
Pages |
044073-12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We realize a superconducting nanodevice in which vortex traps in the form of an aluminum square are integrated with a Dayem nanobridge. We perform field cooling of the traps arriving to different vortex configurations, dependent on the applied magnetic field, to demonstrate that the switching current of the bridge is highly sensitive to the presence and location of vortices in the trap. Our measurements exhibit unprecedented precision and ability to detect the first and successive vortex entries into all fabricated traps, from few hundred nm to 2 mu m in size. The experimental results are corroborated by Ginzburg-Landau simulations, which reveal the subtle yet crucial changes in the density of the superconducting condensate in the vicinity of the bridge with every additional vortex entry and relocation inside the trap. An ease of integration and simplicity make our design a convenient platform for studying dynamics of vortices in strongly confining geometries, involving a promise to manipulate vortex states electronically with simultaneous in situ control and monitoring. |
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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 |
000980861100007 |
Publication Date |
2023-04-24 |
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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 |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.6; 2023 IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:197356 |
Serial |
8918 |
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| Permanent link to this record |
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Author |
Reyntjens, P.; Van de Put, M.; Vandenberghe, W.G.; Sorée, B. |
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Title |
Ultrascaled graphene-capped interconnects : a quantum mechanical study |
Type |
P1 Proceeding |
| |
Year |
2023 |
Publication |
Proceedings of the IEEE ... International Interconnect Technology Conference
T2 – IEEE International Interconnect Technology Conference (IITC) / IEEE, Materials for Advanced Metallization Conference (MAM), MAY 22-25, 2023, Dresden, Germany |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-3 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
In this theoretical study, we assess the impact of a graphene capping layer on the resistivity of defective, extremely scaled interconnects. We investigate the effect of graphene capping on the electronic transport in ultrascaled interconnects, in the presence of grain boundary defects in the metal layer. We compare the results obtained using our quantum mechanical model to a simple parallel-conductor model and find that the parallel-conductor model does not capture the effect of the graphene cap correctly. At 0.5 nm metal thickness, the parallel-conductor model underestimates the conductivity by 3.0% to 4.0% for single-sided and double sided graphene capping, respectively. |
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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 |
001027381700006 |
Publication Date |
2023-06-24 |
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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 |
979-83-503-1097-9 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
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Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:198343 |
Serial |
8949 |
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| Permanent link to this record |
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Author |
Wang, S.; Tian, H.; Sun, M. |
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Title |
Valley-polarized and enhanced transmission in graphene with a smooth strain profile |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
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Volume |
35 |
Issue |
30 |
Pages |
304002-304013 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We explore the influence of strain on the valley-polarized transmission of graphene by employing the wave-function matching and the non-equilibrium Green's function technique. When the transmission is along the armchair direction, we show that the valley polarization and transmission can be improved by increasing the width of the strained region and increasing (decreasing) the extensional strain in the armchair (zigzag) direction. It is noted that the shear strain does not affect transmission and valley polarization. Furthermore, when we consider the smooth strain barrier, the valley-polarized transmission can be enhanced by increasing the smoothness of the strain barrier. We hope that our finding can shed new light on constructing graphene-based valleytronic and quantum computing devices by solely employing strain. |
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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 |
000977124700001 |
Publication Date |
2023-04-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:196718 |
Serial |
8953 |
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| Permanent link to this record |
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Author |
Ghasemitarei, M.; Ghorbi, T.; Yusupov, M.; Zhang, Y.; Zhao, T.; Shali, P.; Bogaerts, A. |
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Title |
Effects of Nitro-Oxidative Stress on Biomolecules: Part 1—Non-Reactive Molecular Dynamics Simulations |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Biomolecules |
Abbreviated Journal |
Biomolecules |
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Volume |
13 |
Issue |
9 |
Pages |
1371 |
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Keywords |
A1 Journal Article; plasma medicine; reactive oxygen and; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Plasma medicine, or the biomedical application of cold atmospheric plasma (CAP), is an expanding field within plasma research. CAP has demonstrated remarkable versatility in diverse biological applications, including cancer treatment, wound healing, microorganism inactivation, and skin disease therapy. However, the precise mechanisms underlying the effects of CAP remain incompletely understood. The therapeutic effects of CAP are largely attributed to the generation of reactive oxygen and nitrogen species (RONS), which play a crucial role in the biological responses induced by CAP. Specifically, RONS produced during CAP treatment have the ability to chemically modify cell membranes and membrane proteins, causing nitro-oxidative stress, thereby leading to changes in membrane permeability and disruption of cellular processes. To gain atomic-level insights into these interactions, non-reactive molecular dynamics (MD) simulations have emerged as a valuable tool. These simulations facilitate the examination of larger-scale system dynamics, including protein-protein and protein-membrane interactions. In this comprehensive review, we focus on the applications of non-reactive MD simulations in studying the effects of CAP on cellular components and interactions at the atomic level, providing a detailed overview of the potential of CAP in medicine. We also review the results of other MD studies that are not related to plasma medicine but explore the effects of nitro-oxidative stress on cellular components and are therefore important for a broader understanding of the underlying processes. |
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Place of Publication |
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Wos |
001071356400001 |
Publication Date |
2023-09-11 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
2218-273X |
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 |
Not_Open_Access |
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Notes |
This research received no external funding. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:200380 |
Serial |
8958 |
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Author |
Meng, S.; Wu, L.; Liu, M.; Cui, Z.; Chen, Q.; Li, S.; Yan, J.; Wang, L.; Wang, X.; Qian, J.; Guo, H.; Niu, J.; Bogaerts, A.; Yi, Y. |
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Title |
Plasma‐driven<scp>CO2</scp>hydrogenation to<scp>CH3OH</scp>over<scp>Fe2O3</scp>/<scp>γ‐Al2O3</scp>catalyst |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
AIChE Journal |
Abbreviated Journal |
AIChE Journal |
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Volume |
69 |
Issue |
10 |
Pages |
e18154 |
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Keywords |
A1 Journal Article; chemisorbed oxygen, CO2 hydrogenation, iron-based catalyst, methanol production, plasma catalysis; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
We report a plasma‐assisted CO<sub>2</sub>hydrogenation to CH<sub>3</sub>OH over Fe<sub>2</sub>O<sub>3</sub>/γ‐Al<sub>2</sub>O<sub>3</sub>catalysts, achieving 12% CO<sub>2</sub>conversion and 58% CH<sub>3</sub>OH selectivity at a temperature of nearly 80°C atm pressure. We investigated the effect of various supports and loadings of the Fe‐based catalysts, as well as optimized reaction conditions. We characterized catalysts by X‐ray powder diffraction (XRD), hydrogen temperature programmed reduction (H<sub>2</sub>‐TPR), CO<sub>2</sub>and CO temperature programmed desorption (CO<sub>2</sub>/CO‐TPD), high‐resolution transmission electron microscopy (HRTEM), scanning transmission electron microscopy (STEM), x‐ray photoelectron spectroscopy (XPS), Mössbauer, and Fourier transform infrared<bold>(</bold>FTIR). The XPS results show that the enhanced CO<sub>2</sub>conversion and CH<sub>3</sub>OH selectivity are attributed to the chemisorbed oxygen species on Fe<sub>2</sub>O<sub>3</sub>/γ‐Al<sub>2</sub>O<sub>3</sub>. Furthermore, the diffuse reflectance infrared Fourier transform spectroscopy (DRIFTs) and TPD results illustrate that the catalysts with stronger CO<sub>2</sub>adsorption capacity exhibit a higher reaction performance.<italic>In situ</italic>DRIFTS gain insight into the specific reaction pathways in the CO<sub>2</sub>/H<sub>2</sub>plasma. This study reveals the role of chemisorbed oxygen species as a key intermediate, and inspires to design highly efficient catalysts and expand the catalytic systems for CO<sub>2</sub>hydrogenation to CH<sub>3</sub>OH. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Wos |
001022420000001 |
Publication Date |
2023-07-07 |
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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 |
0001-1541 |
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 |
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Open Access |
Not_Open_Access |
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Notes |
Fundamental Research Funds for the Central Universities, DUT18JC42 ; National Natural Science Foundation of China, 21908016 21978032 ; |
Approved |
Most recent IF: 3.7; 2023 IF: 2.836 |
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Call Number |
PLASMANT @ plasmant @c:irua:197829 |
Serial |
8959 |
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| Permanent link to this record |
