| Records |
| Author |
Safdel, A.; Zarei-Hanzaki, A.; Abedi, H.R.; Pourbabak, S.; Schryvers, D.; Basu, R. |
| Title |
Asymmetrical superelastic behavior of thermomechanically processed semi-equiatomic NiTi alloy in tensile and compressive modes of deformation |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
| Volume |
878 |
Issue |
|
Pages |
160443 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
In the present work two different cold working and annealing schemes were utilized, and the asymmetric superelastic response of thermomechanically processed materials were then assessed through cyclic tensile and compressive modes of deformation. The values of transformation stress, transformation strain, and pseudoelastic strain were measured for each treated and solutionized specimens and the asymmetric response was compared. In the solution annealed state, the difference of these parameters at different deformation modes was negligible due to the weak texture of the material, while for thermomechanically treated ones, development of specific deformation and recrystallization texture components was identified to be one of the underlying reasons of intensified asymmetry. The evolved substructure during the thermomechanical processing also played a substantial role in determining the asymmetric response. The presence of fine grains and dense dislocation substructure could hinder the movement of the transformation front, thus limiting the range of transformation. In tensile mode, the transformation stress was lower, but higher transformation strain was achieved, which was discussed relying on the slip activity in specified oriented grains. The lower transformation strain in compression mode led to lower pseudoelastic strain due to the narrow transformation range which finally degraded superelastic response of the material. (C) 2021 Elsevier B.V. All rights reserved. |
| 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 |
|
Wos |
000660477400005 |
Publication Date |
2021-05-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor  |
3.133 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.133 |
| Call Number |
UA @ admin @ c:irua:179564 |
Serial |
6855 |
| Permanent link to this record |
| |
|
| |
| Author |
Admasu, W.F.; Van Passel, S.; Nyssen, J.; Minale, A.S.; Tsegaye, E.A. |
| Title |
Eliciting farmers' preferences and willingness to pay for land use attributes in Northwest Ethiopia : a discrete choice experiment study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Land Use Policy |
Abbreviated Journal |
Land Use Policy |
| Volume |
109 |
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
| Abstract |
This study investigates farmers' preferences and willingness to pay for cropland attributes in Bahir Dar, north-west Ethiopia. A choice experiment is used to elicit farmers' preferences between different land use attributes, including a monetary attribute. The study was conducted in the croplands that are threatened by land expro-priation for urban expansion. A survey was undertaken with 144 farmers in four rural kebeles surrounding the city (Addis Alem, Weramit, Wereb and Zenzelima). In the survey, respondents were provided with hypothetical land purchasing decisions, with three alternatives (i.e., two hypothetical parcels and an opt-out option). A choice experiment was undertaken to measure farmers' interest in different types of croplands, which varies with respect to irrigability, number of trees per ha, soil erosion resistance and water holding capacity of the cropland. Estimation of two mixed logit models was carried out. The estimation results show that, although the farmers did not show strong preferences for each attribute of the cropland, many farmers in the area showed interest in the proposed alternative croplands. Farmers show more interest for the land that is irrigable, gentle slope and with medium water holding capacity. The results also indicate that farmers assign highest marginal willingness to pay (MWTP) (79.01 ETB per square meter) for irrigated land, followed by medium water holding capacity with MWTP of 52.13 ETB per square meter. We believe that the results of this study would help land use policy and decision makers in the study area to consider the various attributes of cropland in land use planning, including land expropriation programs, which assures the sustainability of ecosystem services. |
| 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 |
000702844000009 |
Publication Date |
2021-07-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0264-8377 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.089 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.089 |
| Call Number |
UA @ admin @ c:irua:182489 |
Serial |
6921 |
| Permanent link to this record |
| |
|
| |
| Author |
Li, S.; Ahmed, R.; Yi, Y.; Bogaerts, A. |
| Title |
Methane to Methanol through Heterogeneous Catalysis and Plasma Catalysis |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
| Volume |
11 |
Issue |
5 |
Pages |
590 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Direct oxidation of methane to methanol (DOMTM) is attractive for the increasing industrial demand of feedstock. In this review, the latest advances in heterogeneous catalysis and plasma catalysis for DOMTM are summarized, with the aim to pinpoint the differences between both, and to provide some insights into their reaction mechanisms, as well as the implications for future development of highly selective catalysts for DOMTM. |
| 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 |
|
| Language |
|
Wos |
000653609900001 |
Publication Date |
2021-05-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2073-4344 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.082 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Fundamental Research Funds for the Central Universities of China, DUT18JC42 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; TOP-BOF research project of the Research Council of the University of Antwerp, 32249 ; This research was funded by the Fundamental Research Funds for the Central Universities of China (DUT18JC42), the National Natural Science Foundation of China (21503032) PetroChina Innovation Foundation (2018D-5007-0501) and the TOP-BOF research project of the Research Council of the University of Antwerp (grant ID 32249). This research was supported by the China Scholarship Council (CSC). The authors warmly acknowledge CSC for their support. |
Approved |
Most recent IF: 3.082 |
| Call Number |
PLASMANT @ plasmant @c:irua:177851 |
Serial |
6753 |
| Permanent link to this record |
| |
|
| |
| Author |
Gorbanev, Y.; Engelmann, Y.; van’t Veer, K.; Vlasov, E.; Ndayirinde, C.; Yi, Y.; Bals, S.; Bogaerts, A. |
| Title |
Al2O3-Supported Transition Metals for Plasma-Catalytic NH3 Synthesis in a DBD Plasma: Metal Activity and Insights into Mechanisms |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Catalysts |
Abbreviated Journal |
Catalysts |
| Volume |
11 |
Issue |
10 |
Pages |
1230 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
| Abstract |
N2 fixation into NH3 is one of the main processes in the chemical industry. Plasma catalysis is among the environmentally friendly alternatives to the industrial energy-intensive Haber-Bosch process. However, many questions remain open, such as the applicability of the conventional catalytic knowledge to plasma. In this work, we studied the performance of Al2O3-supported Fe, Ru, Co and Cu catalysts in plasma-catalytic NH3 synthesis in a DBD reactor. We investigated the effects of different active metals, and different ratios of the feed gas components, on the concentration and production rate of NH3, and the energy consumption of the plasma system. The results show that the trend of the metal activity (common for thermal catalysis) does not appear in the case of plasma catalysis: here, all metals exhibited similar performance. These findings are in good agreement with our recently published microkinetic model. This highlights the virtual independence of NH3 production on the metal catalyst material, thus validating the model and indicating the potential contribution of radical adsorption and Eley-Rideal reactions to the plasma-catalytic mechanism of NH3 synthesis. |
| 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 |
|
| Language |
|
Wos |
000715656300001 |
Publication Date |
2021-10-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2073-4344 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.082 |
Times cited |
19 |
Open Access |
OpenAccess |
| Notes |
Catalisti, Moonshot P2C ; Research Foundation – Flanders, GoF9618n ; European Research Council, 810182 SCOPE 815128 REALNANO ; sygmaSB |
Approved |
Most recent IF: 3.082 |
| Call Number |
EMAT @ emat @c:irua:183279 |
Serial |
6815 |
| Permanent link to this record |
| |
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| |
| Author |
Alvarez-Martin, A.; Kavich, G. |
| Title |
SPME-GC–MS for the off-gassing analysis of a complex museum object |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Microchemical Journal |
Abbreviated Journal |
Microchem J |
| Volume |
167 |
Issue |
|
Pages |
106276 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
The identification of volatile organic compounds (VOCs) emitted by a complex museum object, composed of materials of different nature, has been optimized by solid-phase microextraction coupled to gas chromatography-mass spectrometry (SPME-GC–MS). The performance of two fiber coatings and four sampling times were tested and compared in order to define the best sampling conditions. The method allowed a fair extraction of volatile and semivolatile compounds emitted naturally by the object, without any type of accelerating aging. In addition, on-fiber derivatization was applied to improve the extraction efficiency and reduce the sampling time of harmful carboxylic acids emitted by the object. The results obtained are of prime importance to show the off-gassing activity of a valuable museum object in order to take further decisions related with its storage and display conditions. |
| 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 |
000662640500001 |
Publication Date |
2021-04-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0026-265x; 0026-265x |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.034 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.034 |
| Call Number |
UA @ admin @ c:irua:181924 |
Serial |
8577 |
| Permanent link to this record |
| |
|
| |
| Author |
Ortiz-Aguayo, D.; De Wael, K.; del Valle, M. |
| Title |
Voltammetric sensing using an array of modified SPCE coupled with machine learning strategies for the improved identification of opioids in presence of cutting agents |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Electroanalytical Chemistry |
Abbreviated Journal |
J Electroanal Chem |
| Volume |
902 |
Issue |
|
Pages |
115770 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
This work reports the use of modified screen-printed carbon electrodes (SPCEs) for the identification of three drugs of abuse and two habitual cutting agents, caffeine and paracetamol, combining voltammetric sensing and chemometrics. In order to achieve this goal, codeine, heroin and morphine were subjected to Square Wave Voltammetry (SWV) at pH 7, in order to elucidate their electrochemical fingerprints. The optimized SPCEs electrode array, which have a differentiated response for the three oxidizable compounds, was derived from Carbon, Prussian blue, Cobalt (II) phthalocyanine, Copper (II) oxide, Polypyrrole and Palladium nanoparticles ink-modified carbon electrodes. Finally, Principal Component Analysis (PCA) coupled with Silhouette parameter assessment was used to select the most suitable combination of sensors for identification of drugs of abuse in presence of cutting agents. |
| 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 |
000714415500006 |
Publication Date |
2021-10-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1572-6657; 1873-2569 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.012 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.012 |
| Call Number |
UA @ admin @ c:irua:184018 |
Serial |
8745 |
| Permanent link to this record |
| |
|
| |
| Author |
Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. |
| Title |
Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
154 |
Issue |
4 |
Pages |
044702 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
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| Language |
|
Wos |
000630495600001 |
Publication Date |
2021-01-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. |
Approved |
Most recent IF: 2.965 |
| Call Number |
EMAT @ emat @c:irua:177566 |
Serial |
6748 |
| Permanent link to this record |
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| |
| Author |
Moretti, M.; Vanschoenwinkel, J.; Van Passel, S. |
| Title |
Accounting for externalities in cross-sectional economic models of climate change impacts |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Ecological Economics |
Abbreviated Journal |
Ecol Econ |
| Volume |
185 |
Issue |
|
Pages |
107058 |
| Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
| Abstract |
Environmental effects and natural resources depletion associated with agriculture production affect the agriculture response to climate change. Traditional cross-sectional climate response models ignore this requirement. This research estimates the impact of climate on European agriculture using a continental scale Ricardian analysis. We correct farm income by accounting for resources (energy, fertilisers, pesticides, and water) use intensity and calculate the sustainable value for a sample of 9497 specialized field crop farms. Compared with the traditional Ricardian method, the marginal effects of temperature remain positive (but less positive) in Northern countries, while it leads to less damages in Southern countries when net revenue and farms? sustainable values are used as dependent variables. Accounting for the environmental effects and depletion of natural capital improves the ability of the Ricardian method to estimate agriculture climate response functions in the long run. |
| 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 |
|
Wos |
000647544700012 |
Publication Date |
2021-04-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-8009; 1873-6106 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:178955 |
Serial |
6911 |
| Permanent link to this record |
| |
|
| |
| Author |
Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M. |
| Title |
Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
154 |
Issue |
11 |
Pages |
114503 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems. |
| 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 |
|
| Language |
|
Wos |
000629831900001 |
Publication Date |
2021-03-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
9 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:177579 |
Serial |
6967 |
| Permanent link to this record |
| |
|
| |
| Author |
Bal, K.M. |
| Title |
Nucleation rates from small scale atomistic simulations and transition state theory |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
155 |
Issue |
14 |
Pages |
144111 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems. |
| 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 |
000755502100008 |
Publication Date |
2021-09-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ admin @ c:irua:184937 |
Serial |
8320 |
| Permanent link to this record |
| |
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| |
| Author |
Zhang, Q.‐Z.; Zhang, L.; Yang, D.‐Z.; Schulze, J.; Wang, Y.‐N.; Bogaerts, A. |
| Title |
Positive and negative streamer propagation in volume dielectric barrier discharges with planar and porous electrodes |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Plasma Processes And Polymers |
Abbreviated Journal |
Plasma Process Polym |
| Volume |
18 |
Issue |
4 |
Pages |
2000234 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The spatiotemporal dynamics of volume and surface positive and negative streamers in a pintoplate volume dielectric barrier discharge is investigated in this study. The discharge characteristics are found to be completely different for positive and negative streamers. First, the spatial propagation of a positive streamer is found to rely on electron avalanches caused by photo-electrons in front of the streamer head, whereas this is not the case for negative streamers. Second, our simulations reveal an interesting phenomenon of floating positive surface discharges, which develop when a positive streamer reaches a dielectric wall and which explain the experimentally observed branching characteristics. Third, we report for the first time, the interactions between a positive streamer and dielectric pores, in which both the pore diameter and depth affect the evolution of a positive streamer. |
| 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 |
000617876700001 |
Publication Date |
2021-02-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.846 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Dalian University of Technology, DUT19RC(3)045 ; National Natural Science Foundation of China, 12020101005 ; Deutsche Forschungsgemeinschaft, SFB 1316 project A5 ; Universiteit Antwerpen, TOP‐BOF ; The authors acknowledge financial support from the TOP-BOF project of the University of Antwerp. This study was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. Funding by the German Research Foundation (DFG) in the frame of the Collaborative Research Center SFB 1316, project A5, National Natural Science Foundation of China (No. 12020101005), and the Scientific Research Foundation from Dalian University of Technology (DUT19RC(3)045) is also acknowledged. |
Approved |
Most recent IF: 2.846 |
| Call Number |
PLASMANT @ plasmant @c:irua:176565 |
Serial |
6744 |
| Permanent link to this record |
| |
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| |
| Author |
Vanrompay, H.; Skorikov, A.; Bladt, E.; Béché, A.; Freitag, B.; Verbeeck, J.; Bals, S. |
| Title |
Fast versus conventional HAADF-STEM tomography of nanoparticles: advantages and challenges |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
| Volume |
221 |
Issue |
|
Pages |
113191 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
HAADF-STEM tomography is a widely used experimental technique for analyzing nanometer-scale crystalline structures of a large variety of materials in three dimensions. Unfortunately, the acquisition of conventional HAADF-STEM tilt series can easily take up one hour or more, depending on the complexity of the experiment. It is therefore far from straightforward to investigate samples that do not withstand long acquisition or to acquire large amounts of tilt series during a single TEM experiment. The latter would lead to the ability to obtain statistically meaningful 3D data, or to perform in situ 3D characterizations with a much shorter time resolution. Various HAADF-STEM acquisition strategies have been proposed to accelerate the tomographic acquisition and reduce the required electron dose. These methods include tilting the holder continuously while acquiring a projection “movie” and a hybrid, incremental, methodology which combines the benefits of the conventional and continuous technique. However, until now an experimental evaluation has been lacking. In this paper, the different acquisition strategies will be experimentally compared in terms of speed, resolution and electron dose. This evaluation will be performed based on experimental tilt series acquired for various metallic nanoparticles with different shapes and sizes. We discuss the data processing involved with the fast HAADF-STEM tilt series and provide a general guideline when which acquisition strategy should be preferentially used. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000612539600003 |
Publication Date |
2020-12-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.843 |
Times cited |
15 |
Open Access |
OpenAccess |
| Notes |
We acknowledge Prof. Luis M. Liz-Marzán and co-workers of the Bionanoplasmonics Laboratory, CIC biomaGUNE, Spain for providing the Au@Ag nanoparticles, Prof. Sara. E. Skrabalak and co-workers of Indiana University, United States for the provision of the Au octopods and Prof. Teri W. Odom of Northwestern University, United States for the provision of the Au nanostars. H.V. acknowledges financial support by the Research Foundation Flanders (FWO grant 1S32617N). S.B acknowledges financial support by the Research Foundation Flanders (FWO grant G.0381.16N). This project received funding as well from the European Union’s Horizon 2020 research and innovation program under grant agreement No 731019 (EUSMI) and No 815128 (REALNANO). The authors acknowledge the entire EMAT technical staff for their support.; sygma |
Approved |
Most recent IF: 2.843 |
| Call Number |
EMAT @ emat @c:irua:174551 |
Serial |
6660 |
| Permanent link to this record |
| |
|
| |
| Author |
Li, C.; Tardajos, A.P.; Wang, D.; Choukroun, D.; Van Daele, K.; Breugelmans, T.; Bals, S. |
| Title |
A simple method to clean ligand contamination on TEM grids |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
| Volume |
221 |
Issue |
|
Pages |
113195 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
Colloidal nanoparticles (NPs) including nanowires and nanosheets made by chemical methods involve many organic ligands. When the structure of NPs is investigated via transmission electron microscopy (TEM), the organic ligands act as a source for e-beam induced deposition and this causes substantial build-up of carbon layers in the investigated areas, which is typically referred to as “contamination” in the eld of electron mi- croscopy. This contamination is often more severe for scanning TEM, a technique that is based on a focused electron beam and hence higher electron dose rate. In this paper, we report a simple and effective method to clean drop-cast TEM grids that contain NPs with ligands. Using a combination of activated carbon and ethanol, this method effectively reduces the amount of ligands on TEM grids, and therefore greatly improves the quality of electron microscopy images and subsequent analytical measurements. This ef cient and facile method can be helpful during electron microscopy investigation of different kinds of nanomaterials that suffer from ligand- induced contamination. |
| 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 |
|
Wos |
000612539600002 |
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.843 |
Times cited |
10 |
Open Access |
OpenAccess |
| Notes |
This research was funded by the University Antwerp GOA project (ID 33928). DW acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom). |
Approved |
Most recent IF: 2.843 |
| Call Number |
EMAT @ emat @c:irua:174947 |
Serial |
6666 |
| Permanent link to this record |
| |
|
| |
| Author |
De wael, A.; De Backer, A.; Lobato, I.; Van Aert, S. |
| Title |
Modelling ADF STEM images using elliptical Gaussian peaks and its effects on the quantification of structure parameters in the presence of sample tilt |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
| Volume |
|
Issue |
|
Pages |
113391 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
A small sample tilt away from a main zone axis orientation results in an elongation of the atomic columns in ADF STEM images. An often posed research question is therefore whether the ADF STEM image intensities of tilted nanomaterials should be quantified using a parametric imaging model consisting of elliptical rather than the currently used symmetrical peaks. To this purpose, simulated ADF STEM images corresponding to different amounts of sample tilt are studied using a parametric imaging model that consists of superimposed 2D elliptical Gaussian peaks on the one hand and symmetrical Gaussian peaks on the other hand. We investigate the quantification of structural parameters such as atomic column positions and scattering cross sections using both parametric imaging models. In this manner, we quantitatively study what can be gained from this elliptical model for quantitative ADF STEM, despite the increased parameter space and computational effort. Although a qualitative improvement can be achieved, no significant quantitative improvement in the estimated structure parameters is achieved by the elliptical model as compared to the symmetrical model. The decrease in scattering cross sections with increasing sample tilt is even identical for both types of parametric imaging models. This impedes direct comparison with zone axis image simulations. Nonetheless, we demonstrate how reliable atom-counting can still be achieved in the presence of small sample tilt. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000704334200001 |
Publication Date |
2021-09-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.843 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 770887 and No. 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through grants to A.D.w. and A.D.B. and projects G.0502.18N, G.0267.18N, and EOS 30489208. S.V.A. acknowledges TOP BOF funding from the University of Antwerp.; esteem3JRA; esteem3reported |
Approved |
Most recent IF: 2.843 |
| Call Number |
EMAT @ emat @c:irua:181462 |
Serial |
6810 |
| Permanent link to this record |
| |
|
| |
| Author |
Koo, J.; Dahl, A.B.; Bærentzen, J.A.; Chen, Q.; Bals, S.; Dahl, V.A. |
| Title |
Shape from projections via differentiable forward projector for computed tomography |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
| Volume |
224 |
Issue |
|
Pages |
113239 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
In computed tomography, the reconstruction is typically obtained on a voxel grid. In this work, however, we propose a mesh-based reconstruction method. For tomographic problems, 3D meshes have mostly been studied to simulate data acquisition, but not for reconstruction, for which a 3D mesh means the inverse process of estimating shapes from projections. In this paper, we propose a differentiable forward model for 3D meshes that bridge the gap between the forward model for 3D surfaces and optimization. We view the forward projection as a rendering process, and make it differentiable by extending recent work in differentiable rendering. We use the proposed forward model to reconstruct 3D shapes directly from projections. Experimental results for single-object problems show that the proposed method outperforms traditional voxel-based methods on noisy simulated data. We also apply the proposed method on electron tomography images of nanoparticles to demonstrate the applicability of the method on real data. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000744576800008 |
Publication Date |
2021-03-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.843 |
Times cited |
3 |
Open Access |
OpenAccess |
| Notes |
EU Horizon 2020 MSCA Innovative Training Network MUMMERING Grant Number 765604. |
Approved |
Most recent IF: 2.843 |
| Call Number |
EMAT @ emat @c:irua:183267 |
Serial |
6825 |
| Permanent link to this record |
| |
|
| |
| Author |
Madsen, J.; Pennycook, T.J.; Susi, T. |
| Title |
ab initio description of bonding for transmission electron microscopy |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
| Volume |
231 |
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of materials, but electron scattering simulations based on atomistic models are widely used in materials science and structural biology. Since electron scattering is dominated by the nuclear cores, the scattering potential is typically described by the widely applied independent atom model. This approximation is fast and fairly accurate, especially for scanning TEM (STEM) annular dark-field contrast, but it completely neglects valence bonding and its effect on the transmitting electrons. However, an emerging trend in electron microscopy is to use new instrumentation and methods to extract the maximum amount of information from each electron. This is evident in the increasing popularity of techniques such as 4D-STEM combined with ptychography in materials science, and cryogenic microcrystal electron diffraction in structural biology, where subtle differences in the scattering potential may be both measurable and contain additional insights. Thus, there is increasing interest in electron scattering simulations based on electrostatic potentials obtained from first principles, mainly via density functional theory, which was previously mainly required for holography. In this Review, we discuss the motivation and basis for these developments, survey the pioneering work that has been published thus far, and give our outlook for the future. We argue that a physically better justified ab initio description of the scattering potential is both useful and viable for an increasing number of systems, and we expect such simulations to steadily gain in popularity and importance. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000744190300006 |
Publication Date |
2021-03-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.843 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.843 |
| Call Number |
UA @ admin @ c:irua:183955 |
Serial |
6850 |
| Permanent link to this record |
| |
|
| |
| Author |
Kummamuru, N.B.; Perreault, P.; Lenaerts, S. |
| Title |
A new generalized empirical correlation for predicting methane hydrate equilibrium conditions in pure water |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Industrial & Engineering Chemistry Research |
Abbreviated Journal |
Ind Eng Chem Res |
| Volume |
60 |
Issue |
8 |
Pages |
3474-3483 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
This work contributes to a new generalized empirical correlation for predicting methane (CH4) hydrate equilibrium conditions in pure water. Unlike the conventional thermodynamic approach that involves complex reckoning, the proposed empirical equation is developed by regressing 215 experimental data points from the literature and validating with 45 data points for predicting methane hydrate equilibrium conditions in pure water. The new correlation is proposed for a temperature and pressure range of 273.2–303.48 K and 2.63–72.26 MPa, respectively. The accuracy and performance of the proposed correlation is quantitatively evaluated using statistical error analysis. The proposed correlation was able to estimate CH4 hydrate equilibrium conditions satisfactorily with an R2 of 0.99987. The overall error analysis for the proposed correlation shows fair agreement with the experimental data reported within the literature. Concurrently, the new correlation showed better performance in predicting equilibrium conditions compared to those calculated by other empirical correlations available in the literature within the investigated range. In addition, the proposed empirical equation is also checked to evaluate its efficacy in fitting each set of experimental binary/ternary methane hydrates (BTMH) and binary hydrogen hydrates (BHH) for an accurate representation of equilibrium data over a wide range of composition, pressure, and temperature conditions. A maximum percentage deviation of 0.58% and 0.24% was observed between experimental and calculated equilibrium conditions for BTMH and BHH, respectively. |
| 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 |
|
Wos |
000626326200017 |
Publication Date |
2021-02-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0888-5885; 1520-5045 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.843 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.843 |
| Call Number |
UA @ admin @ c:irua:175862 |
Serial |
7394 |
| Permanent link to this record |
| |
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| |
| Author |
Van Tendeloo, M.; Bundervoet, B.; Carlier, N.; Van Beeck, W.; Mollen, H.; Lebeer, S.; Colsen, J.; Vlaeminck, S.E. |
| Title |
Piloting carbon-lean nitrogen removal for energy-autonomous sewage treatment |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Environmental Science-Water Research & Technology |
Abbreviated Journal |
Environ Sci-Wat Res |
| Volume |
7 |
Issue |
12 |
Pages |
2268-2281 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Energy-autonomous sewage treatment can be achieved if nitrogen (N) removal does not rely on organic carbon (∼chemical oxygen demand, COD), so that a maximum of the COD can be redirected to energy recovery. Shortcut N removal technologies such as partial nitritation/anammox and nitritation/denitritation are therefore essential, enabling carbon- and energy-lean nitrogen removal. In this study, a novel three-reactor pilot design was tested and consisted of a denitrification, an intermittent aeration, and an anammox tank. A vibrating sieve was added for differential sludge retention time (SRT) control. The 13 m3 pilot was operated on pre-treated sewage (A-stage effluent) at 12–24 °C. Selective suppression of unwanted nitrite-oxidizing bacteria over aerobic ammonium-oxidizing bacteria was achieved with strict floccular SRT management combined with innovative aeration control, resulting in a minimal nitrate production ratio of 17 ± 10%. Additionally, anoxic ammonium-oxidizing bacteria (AnAOB) activity could be maintained in the reactor for at least 150 days because of long granular SRT management and the anammox tank. Consequently, the COD/N removal ratio of 2.3 ± 0.7 demonstrated shortcut N removal almost three times lower than the currently applied nitrification/denitrification technology. The effluent total N concentrations of 17 ± 3 mg TN per L (at 21 ± 1 °C) and 17 ± 6 mg TN per L (at 15 ± 1 °C) were however too high for application at the sewage treatment plant Nieuwveer (Breda, The Netherlands). Corresponding N removal efficiencies were 52 ± 12% and 37 ± 21%, respectively. Further development should focus on redirecting more nitrite to AnAOB in the B-stage, exploring effluent-polishing options, or cycling nitrate for increased A-stage denitrification. |
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000714159900001 |
Publication Date |
2021-10-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1400 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.817 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.817 |
| Call Number |
UA @ admin @ c:irua:183347 |
Serial |
8383 |
| Permanent link to this record |
| |
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| |
| Author |
Castanheiro, A.; Wuyts, K.; Hofman, J.; Nuyts, G.; De Wael, K.; Samson, R. |
| Title |
Morphological and elemental characterization of leaf-deposited particulate matter from different source types : a microscopic investigation |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Environmental Science And Pollution Research |
Abbreviated Journal |
Environ Sci Pollut R |
| Volume |
28 |
Issue |
20 |
Pages |
25716-25732 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Particulate matter (PM) deposition on urban green enables the collection of particulate pollution from a diversity of contexts, and insight into the physico-chemical profiles of PM is key for identifying main polluting sources. This study reports on the morphological and elemental characterization of PM2-10 deposited on ivy leaves from five different environments (forest, rural, roadside, train, industry) in the region of Antwerp, Belgium. Ca. 40,000 leaf-deposited particles were thoroughly investigated by particle-based analysis using scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM/EDX) and their physico-chemical characteristics were explored for PM source apportionment purposes. The size distribution of all deposited particles was biased towards small-sized PM, with 32% of the particles smaller than 2.5 mu m (PM2.5) and median diameters of 2.80-3.09 mu m. The source type influenced both the particles' size and morphology (aspect ratio and shape), with roadside particles being overall the smallest in size and the most spherical. While forest and rural elemental profiles were associated with natural PM, the industry particles revealed the highest anthropogenic metal input. PM2-10 profiles for roadside and train sites were rather comparable and only distinguishable when evaluating the fine (2-2.5 mu m) and coarse (2.5-10 mu m) PM fractions separately, which enabled the identification of a larger contribution of combustion-derived particles (small, circular, Fe-enriched) at the roadside compared to the train. Random forest prediction model classified the source type correctly for 61-85% of the leaf-deposited PM. The still modest classification accuracy denotes the influence of regional background PM and demands for additional fingerprinting techniques to facilitate source apportionment. Nonetheless, the obtained results demonstrate the utility of leaf particle-based analysis to fingerprint and pinpoint source-specific PM, particularly when considering both the composition and size of leaf-deposited particles. |
| 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 |
|
| Language |
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Wos |
000609067300006 |
Publication Date |
2021-01-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0944-1344; 1614-7499 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.741 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.741 |
| Call Number |
UA @ admin @ c:irua:176082 |
Serial |
8282 |
| Permanent link to this record |
| |
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| |
| Author |
Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R. |
| Title |
Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Materials Characterization |
Abbreviated Journal |
Mater Charact |
| Volume |
178 |
Issue |
|
Pages |
111234 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000752582700001 |
Publication Date |
2021-06-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1044-5803 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.714 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.714 |
| Call Number |
UA @ admin @ c:irua:186509 |
Serial |
7061 |
| Permanent link to this record |
| |
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| |
| Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
| Volume |
14 |
Issue |
15 |
Pages |
4167 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000682047700001 |
Publication Date |
2021-07-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1996-1944 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.654 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.654 |
| Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
| Permanent link to this record |
| |
|
| |
| Author |
Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M. |
| Title |
Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
9 |
Pages |
095503 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000599465000001 |
Publication Date |
2020-11-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.649 |
Times cited |
3 |
Open Access |
OpenAccess |
| Notes |
; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; |
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:174953 |
Serial |
6687 |
| Permanent link to this record |
| |
|
| |
| Author |
González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M. |
| Title |
Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
14 |
Pages |
145803 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics. |
| 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 |
000626453600001 |
Publication Date |
2021-04-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.649 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
CMT @ cmt @c:irua:177483 |
Serial |
6755 |
| Permanent link to this record |
| |
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| |
| Author |
Akgenc, B.; Sarikurt, S.; Yagmurcukardes, M.; Ersan, F. |
| Title |
Aluminum and lithium sulfur batteries : a review of recent progress and future directions |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
25 |
Pages |
253002 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected. |
| 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 |
000655281200001 |
Publication Date |
2021-04-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.649 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:179034 |
Serial |
6971 |
| Permanent link to this record |
| |
|
| |
| Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
| Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
32 |
Pages |
325702 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. |
| 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 |
000666698000001 |
Publication Date |
2021-05-28 |
| 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 |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
| Permanent link to this record |
| |
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| |
| Author |
Kocabas, T.; Cakir, D.; Sevik, C. |
| Title |
First-principles discovery of stable two-dimensional materials with high-level piezoelectric response |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
11 |
Pages |
115705 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds. |
| 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 |
000605852800001 |
Publication Date |
2020-12-15 |
| 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 |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.649 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:193761 |
Serial |
7971 |
| Permanent link to this record |
| |
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| |
| Author |
Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. |
| Title |
Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
1 |
Pages |
015501 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material. |
| 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 |
000577217600001 |
Publication Date |
2020-09-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.649 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:193762 |
Serial |
8425 |
| Permanent link to this record |
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| |
| Author |
van ‘t Veer, K.; van Alphen, S.; Remy, A.; Gorbanev, Y.; De Geyter, N.; Snyders, R.; Reniers, F.; Bogaerts, A. |
| Title |
Spatially and temporally non-uniform plasmas: microdischarges from the perspective of molecules in a packed bed plasma reactor |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
| Volume |
54 |
Issue |
17 |
Pages |
174002 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Dielectric barrier discharges (DBDs) typically operate in the filamentary regime and thus exhibit great spatial and temporal non-uniformity. In order to optimize DBDs for various applications, such as in plasma catalysis, more fundamental insight is needed. Here, we consider how the millions of microdischarges, characteristic for a DBD, influence individual gas molecules. We use a Monte Carlo approach to determine the number of microdischarges to which a single molecule would be exposed, by means of particle tracing simulations through a full-scale packed bed DBD reactor, as well as an empty DBD reactor. We find that the fraction of microdischarges to which the molecules are exposed can be approximated as the microdischarge volume over the entire reactor gas volume. The use of this concept provides good agreement between a plasma-catalytic kinetics model and experiments for plasma-catalytic NH3 synthesis. We also show that the concept of the fraction of microdischarges indicates the efficiency by which the plasma power is transferred to the gas molecules. This generalised concept is also applicable for other spatially and temporally non-uniform plasmas. |
| 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 |
000618776000001 |
Publication Date |
2021-04-29 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
Excellence of Science FWO-FNRS project, FWO grant ID GoF9618n ; Flemish Government, project P2C (HBC.2019.0108) ; H2020 European Research Council, grant agreement No 810182 – SCOPE ERC Synergy pr ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No 810182—SCOPE ERC Synergy project) and by the Flemish Government through the Moonshot cSBO project P2C (HBC. 2019.0108). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Hamid Ahmadi Eshtehardi for discussions on the plasma-kinetic DBD model and Yannick Engelmann for discussions on the surface kinetics model. |
Approved |
Most recent IF: 2.588 |
| Call Number |
PLASMANT @ plasmant @c:irua:175878 |
Serial |
6674 |
| Permanent link to this record |
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| |
| Author |
Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
| Title |
MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
| Volume |
54 |
Issue |
15 |
Pages |
155303 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties. |
| 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 |
000613849300001 |
Publication Date |
2021-01-14 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.588 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 2.588 |
| Call Number |
UA @ admin @ c:irua:176167 |
Serial |
6693 |
| Permanent link to this record |
| |
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| |
| Author |
Song, C.-H.; Attri, P.; Ku, S.-K.; Han, I.; Bogaerts, A.; Choi, E.H. |
| Title |
Cocktail of reactive species generated by cold atmospheric plasma: oral administration induces non-small cell lung cancer cell death |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
| Volume |
54 |
Issue |
18 |
Pages |
185202 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, with 85% of all lung cancer reported as NSCLC. Moreover, there are no effective treatments in advanced NSCLC. This study shows for the first time that oral administration of plasma-treated water (PTW) can cure advanced NSCLC. The cold plasma in water generates a cocktail of reactive species, and oral administration of this cocktail to mice showed no toxicities even at the highest dose of PTW, after a single dose and repeated doses for 28 d in mice. In vivo studies reveal that PTW showed favorable anticancer effects on chemo-resistant lung cancer, similarly to gefitinib treatment as a reference drug in a chemo-resistant NSCLC model. The anticancer activities of PTW seem to be involved in inhibiting proliferation and angiogenesis and enhancing apoptosis in the cancer cells. Interestingly, the PTW contributes to enhanced immune response and improved cachexia in the model. |
| 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 |
|
Wos |
000621503200001 |
Publication Date |
2021-05-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.588 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
National Research Foundation (NRF) of Korea, NRF-2016K1A4A3914113 ; We gratefully acknowledge financial support from the Leading Foreign Research Institute Recruitment program (Grant # NRF-2016K1A4A3914113) through the Basic Science Research Program of the National Research Foundation (NRF) of Korea and in part by Kwangwoon University. |
Approved |
Most recent IF: 2.588 |
| Call Number |
PLASMANT @ plasmant @c:irua:176649 |
Serial |
6747 |
| Permanent link to this record |
