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Author |
Vanschoenwinkel, J.; Van Passel, S. |
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Title |
Climate response of rainfed versus irrigated farms: the bias of farm heterogeneity in irrigation |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Climatic Change |
Abbreviated Journal  |
Climatic Change |
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Volume |
147 |
Issue |
1-2 |
Pages |
225-234 |
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Keywords |
A1 Journal article; Engineering Management (ENM) |
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Abstract |
Researchers who do not take into account farm heterogeneity in implementing specific climate change adaptation options might significantly bias their findings. To prove this point, this paper focusses on irrigation as an adaptation option to climate change and highlights the fact that there is no such thing as “irrigation.” Instead, different farms consider water management options across a spectrum that ranges from purely rainfed farms to purely irrigated farms with in between the extreme practices such as supplemental irrigation, water conservation practices, and different irrigation techniques. Accounting for such differences is necessary, yet difficult due to a lack of farm-specific data on water management and irrigation. This paper uses unique Farm Accountancy Data Network data of Western European farmers on the proportion of farmland that each farm irrigates. Unlike previous work, this allows taking into account some within-irrigation heterogeneity instead of simply categorizing farms as being “irrigated.” We estimate and compare climate response models based on the Ricardian cross-sectional method for a large range of irrigation categories. The results give insights into how the farm irrigation climate response can be significantly different depending on how irrigation is defined. This proves that ignoring within-adaptation differences when comparing non-adaptation with adaptation (in this case, rainfed versus irrigated agriculture) might lead to biased conclusions with regard to effectiveness of adaptation strategies. We therefore argue that it might be more relevant to understand at which point and under which circumstances irrigated agriculture is more or less beneficial than rainfed agriculture. |
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Wos |
000425959700017 |
Publication Date |
2018-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0165-0009 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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Impact Factor |
3.496 |
Times cited |
1 |
Open Access |
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Notes |
; This paper was supported by the Horizon 2020 project SUFISA (Grant Agreement No. 635577). ; |
Approved |
Most recent IF: 3.496 |
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Call Number |
UA @ admin @ c:irua:149895 |
Serial |
6166 |
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Author |
Fabri, C.; Moretti, M.; Van Passel, S. |
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Title |
On the (ir)relevance of heatwaves in climate change impacts on European agriculture |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Climatic Change |
Abbreviated Journal |
Climatic Change |
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Volume |
174 |
Issue |
1-2 |
Pages |
16-20 |
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Keywords |
A1 Journal article; Engineering Management (ENM) |
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Abstract |
The Ricardian model is a widely used approach based on cross-sectional regression analysis to estimate climate change impacts on agricultural productivity. Up until now, researchers have focused on the impacts of gradual changes in temperature and precipitation, even though climate change is known to encompass also changes in the severity and frequency of extreme weather events. This research investigates the impact of heatwaves on European agriculture, additional to the impact of average climate change. Using a dataset of more than 60,000 European farms, the study examines whether adding a measure for heatwaves to the Ricardian model influences its results. We find that heatwaves have a minor impact on agricultural productivity and that this impact is moderated by average temperature. In colder regions, farm productivity increases with the number of heatwave days. For warmer regions, land values decrease with heatwave frequency. Despite the moderating effect, the marginal effect of heatwave frequency, i.e. the percentage change in agricultural land values caused by one more heatwave day per year, is small in comparison to the effect of average temperature increases. Non-marginal effects are found to be relevant, but only in the case of increased heatwave frequency. According to our results, farms are not expected to suffer more from extreme weather than from mean climate change, as was claimed by several previous studies. |
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Wos |
000861873100002 |
Publication Date |
2022-09-29 |
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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 |
0165-0009; 1573-1480 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
4.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.8 |
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Call Number |
UA @ admin @ c:irua:191483 |
Serial |
7364 |
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Author |
Ivanova, N.; Löfgren, A.; Tournev, I.; Rousev, R.; Andreeva, A.; Jordanova, A.; Georgieva, V.; Deconinck, T.; Timmerman, V.; Kremensky, I.; De Jonghe, P.; Mitev, V. |
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Title |
Spastin gene mutations in Bulgarian patients with hereditary spastic paraplegia |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Clinical genetics |
Abbreviated Journal |
Clin Genet |
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Volume |
70 |
Issue |
6 |
Pages |
490-495 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Neurogenetics Group; Peripheral Neuropathies Group |
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Abstract |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
000242407200007 |
Publication Date |
2006-10-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-9163; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.326 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.326; 2006 IF: 3.140 |
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Call Number |
UA @ lucian @ c:irua:61393 |
Serial |
3060 |
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Author |
Bagherpour, A.; Baral, P.; Colla, M.-S.; Orekhov, A.; Idrissi, H.; Haye, E.; Pardoen, T.; Lucas, S. |
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Title |
Tailoring Mechanical Properties of a-C:H:Cr Coatings |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Coatings |
Abbreviated Journal |
Coatings |
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Volume |
13 |
Issue |
12 |
Pages |
2084 |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
The development of coatings with tunable performances is critical to meet a wide range of technological applications each one with different requirements. Using the plasma-enhanced chemical vapor deposition (PECVD) process, scientists can create hydrogenated amorphous carbon coatings doped with metal (a-C:H:Me) with a broad range of mechanical properties, varying from those resembling polymers to ones resembling diamond. These diverse properties, without clear relations between the different families, make the material selection and optimization difficult but also very rich. An innovative approach is proposed here based on projected performance indices related to fracture energy, strength, and stiffness in order to classify and optimize a-C:H:Me coatings. Four different a-C:H:Cr coatings deposited by PECVD with Ar/C2H2 discharge under different bias voltage and pressures are investigated. A path is found to produce coatings with a selective critical energy release rate between 5–125 J/m2 without compromising yield strength (1.6–2.7 GPa) and elastic limit (≈0.05). Finally, fine-tuned coatings are categorized to meet desired applications under different testing conditions. |
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Wos |
001136013600001 |
Publication Date |
2023-12-14 |
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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 |
2079-6412 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
Walloon region under the PDR FNRS, C 62/5—PDR/OL 33677636 ; Belgian National Fund for Scientific Research, CDR—J.0113.20 ; National Fund for Scientific Reaserch; |
Approved |
Most recent IF: NA |
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Call Number |
EMAT @ emat @c:irua:202390 |
Serial |
8982 |
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Author |
Mudronja, D.; Vanmeert, F.; Fazinic, S.; Janssens, K.; Tibljas, D.; Desnica, V. |
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Title |
Protection of stone monuments using a brushing treatment with ammonium oxalate |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Coatings |
Abbreviated Journal |
Coatings |
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Volume |
11 |
Issue |
4 |
Pages |
379 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Stone monuments and buildings are susceptible to weathering. Carbonate-based stones are especially vulnerable in acidic environments, whereas magmatic acidic stones are more susceptible to chemical weathering in basic environments. To slow down surface corrosion of limestone and marble artworks/buildings, protective coatings which inhibit calcite dissolution have been proposed. In this work, samples from two stone types with different porosity were treated with ammonium oxalate (AmOx) to create a protective layer of calcium oxalate (CaOx) using the previously developed brushing method. Two different synchrotron microscopy experiments were performed to determine its protective capability. X-ray powder diffraction (SR-mu-XRPD) in transmission geometry allowed visualization of the distributions of calcium carbonate and oxalates along the sample depths. In a second step, X-ray fluorescence (SR-mu-XRF) was used to check the efficiency/integrity of the protective surface coating layer. This was done by measuring the sulfur distribution on the stone surface after exposing the protected stones to sulfuric acid. XRPD showed the formation of a protective oxalate layer with a thickness of 5-15 mu m on the less porous stone, while a 20-30 mu m thick layer formed on the more porous stone. The XRF study showed that the optimal treatment time depends on the stone porosity. Increasing the treatment time from 1 to 3 h resulted in a decreased efficiency of the protective layer for the low porosity stone. We assume that this is due to the formation of vertical channels (cracks) in the protective layer. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Wos |
000642940900001 |
Publication Date |
2021-03-25 |
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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 |
2079-6412 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.175 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.175 |
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Call Number |
UA @ admin @ c:irua:178271 |
Serial |
8428 |
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Author |
Borah, R.; Verbruggen, S.W. |
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Title |
Effect of size distribution, skewness and roughness on the optical properties of colloidal plasmonic nanoparticles |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Colloids and surfaces: A: physicochemical and engineering aspects |
Abbreviated Journal |
Colloid Surface A |
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Volume |
640 |
Issue |
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Pages |
128521 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
It is a generally accepted idea that the particle size distribution strongly affects the optical spectra of colloidal plasmonic nanoparticles. It is often quoted as one of the main reasons while explaining the mismatch between the theoretical and experimental optical spectra of such nanoparticles. In this work, these aspects are critically analyzed by means of a bottom up statistical approach that considers variables such as mean, standard deviation and skewness of the nanoparticle size distribution independently from one another. By assuming normal and log-normal distributions of the particle size, the effect of the statistical parameters on the Mie analytical optical spectra of colloidal nanoparticles was studied. The effect of morphology was also studied numerically in order to understand to what extent it can play a role. It is our finding that the particle polydispersity, skewness and surface morphology in fact only weakly impact the optical spectra. While, the selection of suitable optical constants with regard to the crystallinity of the nanoparticles is a far more influential factor for correctly predicting both the plasmon band position and the plasmon bandwidth in theoretical simulations of the optical spectra. It is shown that the mean particle size can be correctly estimated directly from the plasmon band position, as it is the mean that determines the resonance wavelength. The standard deviation can on the other hand be estimated from the intensity distribution data obtained from dynamic light scattering experiments. The results reported herein clear the ambiguity around particle size distribution and optical response of colloidal plasmonic nanoparticles. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Elservier |
Place of Publication |
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Editor |
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Language |
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Wos |
000765946900002 |
Publication Date |
2022-02-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-7757 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.2 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.2 |
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Call Number |
DuEL @ duel @c:irua:185704 |
Serial |
6908 |
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Author |
Djoković, V.; Krsmanović, R.; Božanić, D.K.; McPherson, M.; Van Tendeloo, G.; Nair, P.S.; Georges, M.K.; Radhakrishnan, T. |
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Title |
Adsorption of sulfur onto a surface of silver nanoparticles stabilized with sago starch biopolymer |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Colloids and surfaces: B : biointerfaces |
Abbreviated Journal |
Colloid Surface B |
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Volume |
73 |
Issue |
1 |
Pages |
30-35 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Adsorption of sulfide ions onto a surface of starch capped silver nanoparticles upon addition of thioacetamide was investigated. UVvis absorption spectroscopy revealed that the adsorption of the sulfide ion on the surface of the silver nanoparticles induced damping as well as blue shift of the silver surface plasmon resonance band. Further increase in thioacetamide concentration led to shift of the resonance band toward higher wavelengths indicating the formation of the continuous Ag2S layer on the silver surface. Thus fabricated nanoparticles were investigated using electron microscopy techniques (TEM, HRTEM, and HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), which confirmed their coreshell structure. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000268657500005 |
Publication Date |
2009-05-05 |
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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 |
0927-7765; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.887 |
Times cited |
41 |
Open Access |
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Notes |
Esteem 026019 |
Approved |
Most recent IF: 3.887; 2009 IF: 2.600 |
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Call Number |
UA @ lucian @ c:irua:77972 |
Serial |
66 |
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Author |
Semkina, A.; Abakumov, M.; Grinenko, N.; Abakumov, A.; Skorikov, A.; Mironova, E.; Davydova, G.; Majouga, A.G.; Nukolova, N.; Kabanov, A.; Chekhonin, V.; |
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Title |
Core-shell-corona doxorubicin-loaded superparamagnetic Fe3O4 nanoparticles for cancer theranostics |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Colloids and surfaces: B : biointerfaces |
Abbreviated Journal |
Colloid Surface B |
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Volume |
136 |
Issue |
136 |
Pages |
1073-1080 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Superparamagnetic iron oxide magnetic nanoparticles (MNPs) are successfully used as contrast agents in magnetic-resonance imaging. They can be easily functionalized for drug delivery functions, demonstrating great potential for both imaging and therapeutic applications. Here we developed new pH-responsive theranostic core-shell-corona nanoparticles consisting of superparamagentic Fe3O4 core that displays high T2 relaxivity, bovine serum albumin (BSA) shell that binds anticancer drug, doxorubicin (Dox) and poly(ethylene glycol) (PEG) corona that increases stability and biocompatibility. The nanoparticles were produced by adsorption of the BSA shell onto the Fe3O4 core followed by crosslinking of the protein layer and subsequent grafting of the PEG corona using monoamino-terminated PEG via carbodiimide chemistry. The hydrodynamic diameter, zeta-potential, composition and T2 relaxivity of the resulting nanoparticles were characterized using transmission electron microscopy, dynamic light scattering, thermogravimetric analysis and T2-relaxometry. Nanoparticles were shown to absorb Dox molecules, possibly through a combination of electrostatic and hydrophobic interactions. The loading capacity (LC) of the nanoparticles was 8 wt.%. The Dox loaded nanoparticles release the drug at a higher rate at pH 5.5 compared to pH 7.4 and display similar cytotoxicity against C6 and HEK293 cells as the free Dox. (C) 2015 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 |
Amsterdam |
Editor |
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Language |
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Wos |
000367408100131 |
Publication Date |
2015-11-10 |
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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 |
0927-7765 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.887 |
Times cited |
37 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.887; 2015 IF: 4.152 |
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Call Number |
UA @ lucian @ c:irua:131075 |
Serial |
4157 |
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Author |
Kirchner, E.; van der Lans, I.; Ligterink, F.; Geldof, M.; Gaibor, A.N.P.; Hendriks, E.; Janssens, K.; Delaney, J. |
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Title |
Digitally reconstructing Van Gogh's Field with Irises near Arles. Part 2: Pigment concentration maps |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Color research and application |
Abbreviated Journal |
Color Res Appl |
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Volume |
43 |
Issue |
2 |
Pages |
158-176 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Colors in many paintings of great art historical value have changed over time, due to the combined effects of natural ageing, accumulated surface grime, and materials added during later conservation treatments. The physical restoration of the colors in such paintings is not possible. This article describes one part of work done to digitally restore the colors of Van Gogh's painting Field with Irises near Arles, dating from May 1888. We have used multispectral reflectance data to estimate absorption K and backscattering S parameters of Kubelka-Munk 2-constant theory. This was done for all 13 pigments known to have been used by Van Gogh in this painting, and based on this the concentration maps for each of these pigments were calculated. We validated the calculated concentration maps in several ways. For some pigments, we were able to predict spots on the painting where the pigment is expected to occur in unmixed form based on visual examination. For several other pigments, the concentration maps could be shown to agree with XRF data. Finally, for some other pigments the concentration maps were supported by additional evidence from microscopic examinations, remarks in Van Gogh's letters and from early color reproductions. For the 1.7 million pixels for which multispectral data is available, the average color difference between the calculated and measured spectral reflectance curves is CIEDE2000 = 1.05. This further confirms that the Kubelka-Munk calculations are well suited to describe the variety of spectral reflectance on the painting. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000424763100003 |
Publication Date |
2017-08-25 |
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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 |
0361-2317 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.798 |
Times cited |
4 |
Open Access |
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Notes |
; Netherlands Organisation for Scientific Research, Grant/Award Number: 323.54.004; GOA project SolarPaint of the University of Antwerp Research Council and from the Fund Baillet Latour (Brussels) ; |
Approved |
Most recent IF: 0.798 |
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Call Number |
UA @ admin @ c:irua:149231 |
Serial |
5576 |
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Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
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Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
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Volume |
17 |
Issue |
17 |
Pages |
850-866 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
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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 |
000353695400010 |
Publication Date |
2015-03-24 |
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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 |
1815-2406;1991-7120; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.004 |
Times cited |
24 |
Open Access |
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Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
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Call Number |
c:irua:126028 |
Serial |
3593 |
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Author |
Kamminga, M.E.; Batuk, M.; Hadermann, J.; Clarke, S.J. |
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| |
Title |
Misfit phase (BiSe)1.10NbSe2 as the origin of superconductivity in niobium-doped bismuth selenide |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Communications Materials |
Abbreviated Journal |
Commun Mater |
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| |
Volume |
1 |
Issue |
1 |
Pages |
82 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Topological superconductivity is of great contemporary interest and has been proposed in doped Bi<sub>2</sub>Se<sub>3</sub>, in which electron-donating atoms such as Cu, Sr or Nb have been intercalated into the Bi<sub>2</sub>Se<sub>3</sub>structure. For Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>, with<italic>T</italic><sub>c</sub> ~ 3 K, it is assumed in the literature that Nb is inserted in the van der Waals gap. However, in this work an alternative origin for the superconductivity in Nb-doped Bi<sub>2</sub>Se<sub>3</sub>is established. In contrast to previous reports, it is deduced that Nb intercalation in Bi<sub>2</sub>Se<sub>3</sub>does not take place. Instead, the superconducting behaviour in samples of nominal composition Nb<sub><italic>x</italic></sub>Bi<sub>2</sub>Se<sub>3</sub>results from the (BiSe)<sub>1.10</sub>NbSe<sub>2</sub>misfit phase that is present in the sample as an impurity phase for small<italic>x</italic>(0.01 ≤ <italic>x</italic> ≤ 0.10) and as a main phase for large<italic>x</italic>(<italic>x</italic> = 0.50). The structure of this misfit phase is studied in detail using a combination of X-ray diffraction and transmission electron microscopy techniques. |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610580800001 |
Publication Date |
2020-11-10 |
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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 |
2662-4443 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
M.E.K. was supported by the Netherlands Organisation for Scientific Research (NWO, grant code 019.181EN.003). We also acknowledge support from the EPSRC (EP/ R042594/1, EP/P018874/1, EP/M020517/1) and the Leverhulme Trust (RPG-2018-377). J.H. acknowledges support from the University of Antwerp through BOF Grant No. 31445. We thank DLS Ltd for beam time (EE18786), Dr Clare Murray for assistance on I11 and Dr Jon Wade from the Department of Earth Sciences, University of Oxford for performing the SEM measurements. We also thank Dr Michal Dušak and Dr Václav Petřiček for their advice concerning the use of the Jana2006 software. |
Approved |
Most recent IF: NA |
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| |
Call Number |
EMAT @ emat @c:irua:176116 |
Serial |
6705 |
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| Permanent link to this record |
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Author |
Topalovic, D.B.; Arsoski, V.V.; Pavlovic, S.; Cukaric, N.A.; Tadic, M.Z.; Peeters, F.M. |
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| |
Title |
On improving accuracy of finite-element solutions of the effective-mass Schrodinger equation for interdiffused quantum wells and quantum wires |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Communications in theoretical physics |
Abbreviated Journal |
Commun Theor Phys |
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| |
Volume |
65 |
Issue |
1 |
Pages |
105-113 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
We use the Galerkin approach and the finite-element method to numerically solve the effective-mass Schrodinger equation. The accuracy of the solution is explored as it varies with the range of the numerical domain. The model potentials are those of interdiffused semiconductor quantum wells and axially symmetric quantum wires. Also, the model of a linear harmonic oscillator is considered for comparison reasons. It is demonstrated that the absolute error of the electron ground state energy level exhibits a minimum at a certain domain range, which is thus considered to be optimal. This range is found to depend on the number of mesh nodes N approximately as alpha(0) log(e)(alpha 1) (alpha N-2), where the values of the constants alpha(0), alpha(1), and alpha(2) are determined by fitting the numerical data. And the optimal range is found to be a weak function of the diffusion length. Moreover, it was demonstrated that a domain range adaptation to the optimal value leads to substantial improvement of accuracy of the solution of the Schrodinger equation. |
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Corporate Author |
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Publisher |
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Place of Publication |
Wallingford |
Editor |
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Language |
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Wos |
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Publication Date |
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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 |
0253-6102; 1572-9494 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
0.989 |
Times cited |
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Open Access |
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| |
Notes |
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Approved |
Most recent IF: 0.989 |
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| |
Call Number |
UA @ lucian @ c:irua:133213 |
Serial |
4216 |
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| Permanent link to this record |
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Author |
Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
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| |
Title |
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
95 |
Issue |
|
Pages |
579-591 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT). |
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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 |
000343781700077 |
Publication Date |
2014-09-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0927-0256; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.292 |
Times cited |
15 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.292; 2014 IF: 2.131 |
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| |
Call Number |
UA @ lucian @ c:irua:119409 |
Serial |
682 |
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| Permanent link to this record |
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Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
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Title |
Stability and structures of the CFCC-TmC phases : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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| |
Volume |
51 |
Issue |
1 |
Pages |
146-150 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed. |
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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 |
000296214300020 |
Publication Date |
2011-08-29 |
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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 |
0927-0256; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.292 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.292; 2012 IF: 1.878 |
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| |
Call Number |
UA @ lucian @ c:irua:93277 |
Serial |
3119 |
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| Permanent link to this record |
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Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Rivera-Julio, J.; Peeters, F.M.; Mendoza-Estrada, V.; Gonzalez-Hernandez, R. |
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Title |
Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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| |
Volume |
144 |
Issue |
144 |
Pages |
285-293 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved. |
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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 |
000424902300036 |
Publication Date |
2017-12-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
3 |
Open Access |
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Notes |
; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712 – Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. ; |
Approved |
Most recent IF: 2.292 |
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| |
Call Number |
UA @ lucian @ c:irua:149897UA @ admin @ c:irua:149897 |
Serial |
4949 |
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| Permanent link to this record |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
159 |
Issue |
159 |
Pages |
228-234 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. |
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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 |
000457856900023 |
Publication Date |
2018-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.292 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:157480 |
Serial |
5272 |
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Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
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Title |
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
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Volume |
177 |
Issue |
|
Pages |
109581 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. |
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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 |
000519576300001 |
Publication Date |
2020-02-08 |
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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 |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
|
Open Access |
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Notes |
JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. |
Approved |
Most recent IF: 3.3; 2020 IF: 2.292 |
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Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
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Author |
Zhao, L.; Ding, L.; Soete, J.; Idrissi, H.; Kerckhofs, G.; Simar, A. |
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Title |
Fostering crack deviation via local internal stresses in Al/NiTi composites and its correlation with fracture toughness |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Composites: part A: applied science and manufacturing |
Abbreviated Journal |
Compos Part A-Appl S |
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Volume |
126 |
Issue |
126 |
Pages |
105617 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In the framework of metal matrix composites, a research gap exists regarding tailoring damage mechanisms. The present work aims at developing an Al/NiTi composite incorporating internal stresses in the vicinity of reinforcements. The composite is manufactured by friction stir processing which allows a homogenous NiTi distribution and a good Al/NiTi interface bonding. The internal stresses are introduced via shape memory effect of the embedded NiTi particles. The induced internal strain field is confirmed by digital image correlation and the corresponding stress field is evaluated by finite element simulation. It is found that the damage mechanism is modified in the presence of internal stresses. The consequent enhancement of fracture toughness arises by the fact that the internal stresses foster discrete damages shifted from the fracture ligament line. These damages release the stress concentration at the main crack tip and lead to a deviated crack path when coalescing to accommodate fracture propagation. |
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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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Language |
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Wos |
000489350600025 |
Publication Date |
2019-09-05 |
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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 |
1359-835x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.075 |
Times cited |
|
Open Access |
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Notes |
; This research work has been exclusively supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement no 716678). The X-ray computed,tomography facilities of the Department of Materials Engineering of the KU Leuven are financed by the Hercules Foundation. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). The authors acknowledge Professor F. Delannay from UCLouvain for fruitful discussions. ; |
Approved |
Most recent IF: 4.075 |
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Call Number |
UA @ admin @ c:irua:163706 |
Serial |
5387 |
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Author |
Ranjbar, S.; Shahmansouri, M.; Attri, P.; Bogaerts, A. |
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Title |
Effect of plasma-induced oxidative stress on the glycolysis pathway of Escherichia coli |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computers In Biology And Medicine |
Abbreviated Journal |
Comput Biol Med |
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Volume |
127 |
Issue |
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Pages |
104064 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Antibiotic resistance is one of the world’s most urgent public health problems. Due to its antibacterial properties, cold atmospheric plasma (CAP) may serve as an alternative method to antibiotics. It is claimed that oxidative stress caused by CAP is the main reason of bacteria inactivation. In this work, we computationally investigated the effect of plasma-induced oxidation on various glycolysis metabolites, by monitoring the production of the biomass. We observed that in addition to the significant reduction in biomass production, the rate of some reactions has increased. These reactions produce anti-oxidant products, showing the bacterial defense mechanism to escape the oxidative damage. Nevertheless, the simulations show that the plasma-induced oxidation effect is much stronger than the defense mechanism, causing killing of the bacteria. |
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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 |
000603362700001 |
Publication Date |
2020-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4825 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.7 |
Times cited |
|
Open Access |
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Notes |
Ministry of Science and Technology of Iran; Hercules Foundation; Flemish Government; EWI; S. R. acknowledges funding from the Ministry of Science and Technology of Iran. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the universitteit Antwerpen. We also would like to thank Dr. Charlotta Bengtson for her suggestions in writing this paper. |
Approved |
Most recent IF: 7.7; 2020 IF: 1.836 |
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Call Number |
PLASMANT @ plasmant @c:irua:173860 |
Serial |
6437 |
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Author |
Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. |
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Title |
Unraveling the permeation of reactive species across nitrated membranes by computer simulations |
Type |
A1 Journal Article;Reactive oxygen and nitrogen species |
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Year |
2021 |
Publication |
Computers In Biology And Medicine |
Abbreviated Journal |
Comput Biol Med |
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Volume |
136 |
Issue |
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Pages |
104768 |
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Keywords |
A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies. |
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Wos |
000696938800003 |
Publication Date |
2021-08-17 |
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Edition |
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ISSN |
0010-4825 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.836 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. |
Approved |
Most recent IF: 1.836 |
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Call Number |
PLASMANT @ plasmant @c:irua:181082 |
Serial |
6807 |
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Author |
Ercolani, G.; Gorle, C.; Garcia Sánchez, C.; Corbari, C.; Mancini, M. |
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Title |
RAMS and WRF sensitivity to grid spacing in large-eddy simulations of the dry convective boundary layer |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Computers and fluids |
Abbreviated Journal |
Comput Fluids |
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Volume |
123 |
Issue |
123 |
Pages |
54-71 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Large-eddy simulations (LESS) are frequently used to model the planetary boundary layer, and the choice of the grid cell size, numerical schemes and sub grid model can significantly influence the simulation results. In the present paper the impact of grid spacing on LES of an idealized atmospheric convective boundary layer (CBL), for which the statistics and flow structures are well understood, is assessed for two mesoscale models: the Regional Atmospheric Modeling System (RAMS) and the Weather Research and Forecasting model (WRF). Nine simulations are performed on a fixed computational domain (6 x 6 x 2 km), combining three different horizontal (120, 60, 30 m) and vertical (20, 10, 5 m) spacings. The impact of the cell size on the CBL is investigated by comparing turbulence statistics and velocity spectra. The results demonstrate that both WRF and RAMS can perform LES of the CBL under consideration without requiring extremely high computational loads, but they also indicate the importance of adopting a computational grid that is adequate for the numerical schemes and subgrid models used. In both RAMS and WRF a horizontal cell size of 30 m is required to obtain a suitable turbulence reproduction throughout the CBL height. Considering the vertical grid spacing, WRF produced similar results for all the three tested values, while in RAMS it should be ensured that the aspect ratio of the cells does not exceed a value of 3. The two models were found to behave differently in function of the grid resolution, and they have different shortcomings in their prediction of CBL turbulence. WRF exhibits enhanced damping at the smallest scales, while RAMS is prone to the appearance of spurious fluctuations in the flow when the grid aspect ratio is too high. (C) 2015 Elsevier Ltd. All rights reserved. |
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Place of Publication |
Oxford |
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Wos |
000365367500006 |
Publication Date |
2015-10-08 |
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Edition |
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ISSN |
0045-7930 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.313 |
Times cited |
3 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.313; 2015 IF: 1.619 |
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Call Number |
UA @ lucian @ c:irua:130200 |
Serial |
4236 |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
182 |
Issue |
9 |
Pages |
2029-2031 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
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Place of Publication |
Amsterdam |
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Wos |
000292675100062 |
Publication Date |
2011-02-17 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
18 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
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Call Number |
UA @ lucian @ c:irua:90761 |
Serial |
51 |
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Author |
Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K. |
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Title |
MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
182 |
Issue |
12 |
Pages |
2567-2579 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. |
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Place of Publication |
Amsterdam |
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Wos |
000295769700014 |
Publication Date |
2011-07-28 |
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ISSN |
0010-4655; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
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Call Number |
UA @ lucian @ c:irua:93288 |
Serial |
2208 |
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Author |
Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. |
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Title |
An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires |
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A1 Journal article |
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Year |
2015 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
197 |
Issue |
197 |
Pages |
17-26 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000362919500003 |
Publication Date |
2015-08-08 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.936 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.936; 2015 IF: 3.112 |
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Call Number |
UA @ lucian @ c:irua:129412 |
Serial |
4139 |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
14 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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Author |
Kara De Maeijer, P.; Craeye, B.; Snellings, R.; Kazemi-Kamyab, H.; Loots, M.; Janssens, K.; Nuyts, G. |
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Title |
Effect of ultra-fine fly ash on concrete performance and durability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Construction And Building Materials |
Abbreviated Journal |
Constr Build Mater |
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Volume |
263 |
Issue |
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Pages |
120493-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Energy and Materials in Infrastructure and Buildings (EMIB) |
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Abstract |
In the present study ultra-fine fly ash as a novel by-product obtained by a dry and closed separation process was investigated as cement replacement in concrete. The impact of ultra-fine fly ash on material properties was investigated following an upscaling as an approach considering paste, mortar and concrete properties. Two types of cement, Portland cement (CEMI) and slag cement (CEMIII), two types of ultra-fly ashes, one with particle size d90< 9.3lm (FA1) and second with d90< 4.6lm (FA2) were used.At paste- and mortar- level, cement was replaced at 0%, 15%, 25%, 35% and 50% with FA1 and FA2. At concrete- level, cement was replaced at 0%, 15% and 25% with different ratios of FA1 and FA2. The results at paste- and mortar- level showed that an increased fineness of the fly ash (FA2) contributes to better workability of the mix. For CEMI, the compressive strength of concrete with FA2 at 25% cement replacement was already equal to the reference 0% replacement concrete at the age of 28 days. For CEMIII, the compressive strength of concrete mix with FA1 with 15% and FA2 with 25% cement replacements reached the reference concrete value at the age of 91 days. Regarding the durability, replacing cement with ultra-fine fly ash (FA2) had a positive influence on the resistivity, chloride migration coefficient and alkali-silica reaction (ASR), and a negative influence on the carbonation resistance. |
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Wos |
000582567100093 |
Publication Date |
2020-10-13 |
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Series Issue |
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Edition |
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ISSN |
0950-0618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 3.169 |
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Call Number |
UA @ admin @ c:irua:171815 |
Serial |
6498 |
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Author |
Omranian, S.R.; Geluykens, M.; Van Hal, M.; Hasheminejad, N.; Rocha Segundo, I.; Pipintakos, G.; Denys, S.; Tytgat, T.; Fraga Freitas, E.; Carneiro, J.; Verbruggen, S.; Vuye, C. |
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Assessing the potential of application of titanium dioxide for photocatalytic degradation of deposited soot on asphalt pavement surfaces |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Construction and building materials |
Abbreviated Journal |
Constr Build Mater |
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Volume |
350 |
Issue |
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Pages |
128859-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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It is known that pollutants and their irreparable influence can considerably jeopardize the environment and human health. Such disastrous, growing, hazardous particles urged researchers to find effective ways and diminish their destructive impacts and preserve our planet. This study evaluates the potential of incorporating Titanium Dioxide (TiO2) semiconductor nanoparticles on asphalt pavements to degrade pollutants without compromising bitumen performance. Accordingly, the Response Surface Method (RSM) was employed to develop an experimental matrix based on the central composite design. Image Analysis (IA) was used to determine the rate of soot degradation (as pollutant representative) using MATLAB and ImageJ software. Confocal Laser Scanning Microscopy (CLSM), Fourier Transform Infrared spectroscopy (FTIR), and Dynamic Shear Rheometer (DSR) were finally carried out to estimate the effects of adding different percentages of TiO2 on the micro -structural features and dispersion of the TiO2, chemical fingerprinting, and rheological performance of the bituminous binder. The results showed a promising potential of TiO2 to degrade soot (over 50%) during the conducted experiments. In addition, the RSM outcomes showed that applying a higher amount of TiO2 is more efficient for pollutant degradation. Finally, no negative impact was observed, neither on the rheological behavior nor on the aging susceptibility of the bitumen, even though the homogenous dispersion of the TiO2 was clearly captured via CLSM. |
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000848227000001 |
Publication Date |
2022-08-20 |
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Edition |
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ISSN |
0950-0618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
OpenAccess |
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Approved |
Most recent IF: 7.4 |
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Call Number |
UA @ admin @ c:irua:189820 |
Serial |
7128 |
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Author |
Roose, D.; Leroux, F.; de Vocht, N.; Guglielmetti, C.; Pintelon, I.; Adriaensen, D.; Ponsaerts, P.; van der Linden, A.-M.; Bals, S. |
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Title |
Multimodal imaging of micron-sized iron oxide particles following in vitro and in vivo uptake by stem cells: down to the nanometer scale |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Contrast media and molecular imaging |
Abbreviated Journal |
Contrast Media Mol I |
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Volume |
9 |
Issue |
6 |
Pages |
400-408 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Bio-Imaging lab |
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Abstract |
In this study, the interaction between cells and micron-sized paramagnetic iron oxide (MPIO) particles was investigated by characterizing MPIO in their original state, and after cellular uptake in vitro as well as in vivo. Moreover, MPIO in the olfactory bulb were studied 9months after injection. Using various imaging techniques, cell-MPIO interactions were investigated with increasing spatial resolution. Live cell confocal microscopy demonstrated that MPIO co-localize with lysosomes after in vitro cellular uptake. In more detail, a membrane surrounding the MPIO was observed by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). Following MPIO uptake in vivo, the same cell-MPIO interaction was observed by HAADF-STEM in the subventricular zone at 1week and in the olfactory bulb at 9months after MPIO injection. These findings provide proof for the current hypothesis that MPIO are internalized by the cell through endocytosis. The results also show MPIO are not biodegradable, even after 9months in the brain. Moreover, they show the possibility of HAADF-STEM generating information on the labeled cell as well as on the MPIO. In summary, the methodology presented here provides a systematic route to investigate the interaction between cells and nanoparticles from the micrometer level down to the nanometer level and beyond. Copyright (c) 2014 John Wiley Sons, Ltd. |
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Place of Publication |
S.l. |
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Wos |
000346172100001 |
Publication Date |
2014-04-24 |
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ISSN |
1555-4309; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.307 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
; The authors would like to thank Sofie Thys for her technical support. The UltraVIEW VoX spinning disk confocal microscope was purchased with support of the Hercules Foundation (Hercules Type 1: AUHA 09/001 and AUHA 11/01). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative no. 262348 European Soft Matter Infrastructure, ESMI), the Fund for Scientific Research- Flanders and the Flemish Institute for Science and Technology and the Belgian government through the Interuniversity Attraction Pole Program (IAP- PAI). ; |
Approved |
Most recent IF: 3.307; 2014 IF: 2.923 |
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Call Number |
UA @ lucian @ c:irua:122750 |
Serial |
2222 |
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Roose, D.; Leroux, F.; De Vocht, N.; Guglielmetti, C.; Pintelon, I.; Adriaensen, D.; Ponsaerts, P.; Van der Linden, A.; Bals, S. |
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Title |
Multimodal imaging of micron-sized iron oxide particles following in vitro and in vivo uptake by stem cells: down to the nanometer scale |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Contrast Media & Molecular Imaging |
Abbreviated Journal |
Contrast Media Mol I |
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Volume |
9 |
Issue |
6 |
Pages |
400-408 |
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Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
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Abstract |
In this study, the interaction between cells and micron-sized paramagnetic iron oxide (MPIO) particles was investigated by characterizing MPIO in their original state, and after cellular uptake in vitro as well as in vivo. Moreover, MPIO in the olfactory bulb were studied 9 months after injection. Using various imaging techniques, cell-MPIO interactions were investigated with increasing spatial resolution. Live cell confocal microscopy demonstrated that MPIO co-localize with lysosomes after in vitro cellular uptake. In more detail, a membrane surrounding the MPIO was observed by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). Following MPIO uptake in vivo, the same cell-MPIO interaction was observed by HAADF-STEM in the subventricular zone at 1 week and in the olfactory bulb at 9 months after MPIO injection. These findings provide proof for the current hypothesis that MPIO are internalized by the cell through endocytosis. The results also show MPIO are not biodegradable, even after 9 months in the brain. Moreover, they show the possibility of HAADF-STEM generating information on the labeled cell as well as on the MPIO. In summary, the methodology presented here provides a systematic route to investigate the interaction between cells and nanoparticles from the micrometer level down to the nanometer level and beyond. |
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Address |
EMAT, University of Antwerp, Antwerp, Belgium; Bio-Imaging Lab, University of Antwerp, Antwerp, Belgium; Laboratory of Experimental Hematology, University of Antwerp, Antwerp, Belgium |
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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 |
English |
Wos |
000346172100002 |
Publication Date |
2014-04-22 |
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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 |
1555-4309; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.307 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
IAP-PAI; 262348 ESMI; Hercules Type 1: AUHA 09/001 and AUHA 11/01 |
Approved |
Most recent IF: 3.307; 2014 IF: 2.923 |
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Call Number |
UA @ lucian @ |
Serial |
3938 |
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Author |
Kolev, I.; Bogaerts, A. |
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Title |
Numerical models of the planar magnetron glow discharges |
Type |
A1 Journal article |
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Year |
2004 |
Publication |
Contributions to plasma physics |
Abbreviated Journal |
Contrib Plasm Phys |
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Volume |
44 |
Issue |
7/8 |
Pages |
582-588 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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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 |
Berlin |
Editor |
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Language |
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Wos |
000225541000003 |
Publication Date |
2004-11-12 |
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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 |
0863-1042;1521-3986; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.44 |
Times cited |
22 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.44; 2004 IF: 0.701 |
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Call Number |
UA @ lucian @ c:irua:49069 |
Serial |
2402 |
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