| Records |
| Author |
Demiroglu, I.; Sevik, C. |
| Title |
Extraordinary negative thermal expansion of two-dimensional nitrides : a comparative ab initio study of quasiharmonic approximation and molecular dynamics simulations |
Type |
A1 Journal article |
Year  |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
103 |
Issue |
8 |
Pages |
085430 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab initio MD simulations are a more elaborate method to investigate thermal expansion behavior of 2D materials than the QHA. Nevertheless, giant NTE coefficients are found for h-GaN and h-AlN within the covered temperature range 100-600 K regardless of the chosen computational method. This unusual NTE of 2D nitrides is reasoned with the out-of-plane oscillations related to the rippling behavior of the monolayers. |
| 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 |
000620346100007 |
Publication Date |
2021-02-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:176671 |
Serial |
7956 |
| Permanent link to this record |
| |
|
| |
| Author |
Chaves, A.; Sousa, G.O.; Khaliji, K.; da Costa, D.R.; Farias, G.A.; Low, T. |
| Title |
Signatures of subband excitons in few-layer black phosphorus |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
103 |
Issue |
16 |
Pages |
165428 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Recent experimental measurements of light absorption in few-layer black phosphorus (BP) revealed a series of high and sharp peaks, interspersed by pairs of lower and broader features. Here, we propose a theoretical model for these excitonic states in few-layer BP within a continuum approach for the in-plane degrees of freedom and a tight-binding approximation that accounts for interlayer couplings. This yields excitonic transitions between different combinations of the subbands created by the coupled BP layers, which leads to a series of high and low oscillator strength excitonic states, consistent with the experimentally observed bright and dark exciton peaks, respectively. The main characteristics of such subband exciton states, as well as the possibility to control their energies and oscillator strengths via applied electric and magnetic fields, are discussed, towards a full understanding of the excitonic spectrum of few-layer BP and its tunability. |
| 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 |
000647175200002 |
Publication Date |
2021-04-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ admin @ c:irua:178384 |
Serial |
8523 |
| Permanent link to this record |
| |
|
| |
| Author |
Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M. |
| Title |
Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
4 |
Pages |
045401 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity. |
| 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 |
000655931400005 |
Publication Date |
2021-04-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:179140 |
Serial |
7045 |
| Permanent link to this record |
| |
|
| |
| Author |
Tiwari, S.; Vanherck, J.; Van de Put, M.L.; Vandenberghe, W.G.; Sorée, B. |
| Title |
Computing Curie temperature of two-dimensional ferromagnets in the presence of exchange anisotropy |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
4 |
Pages |
043024 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with high accuracy that works for all common 2D lattice types. First, we study the effect of exchange anisotropy on the Curie temperature calculated using the Monte Carlo (MC), the Green's function, and the renormalized spin-wave (RNSW) methods. We find that the Green's function method overestimates the Curie temperature in high-anisotropy regimes compared to the MC method, whereas the RNSW method underestimates the Curie temperature compared to the MC and the Green's function methods. Next, we propose a closed-form formula for calculating the Curie temperature of 2D FMs, which provides an estimate of the Curie temperature that is greatly improved over the mean-field expression for magnetic material screening. We apply the closed-form formula to predict the Curie temperature 2D magnets screened from the C2DB database and discover several high Curie temperature FMs, with Fe2F2 and MoI2 emerging as the most promising 2D ferromagnets. Finally, by comparing to experimental results for CrI3, CrCl3, and CrBr3, we conclude that for small effective anisotropies, the Green's-function-based equations are preferable, while for larger anisotropies, MC-based results are more predictive. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000707506500001 |
Publication Date |
2021-10-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:182522 |
Serial |
6975 |
| Permanent link to this record |
| |
|
| |
| Author |
Aucar Boidi, N.; Fernández García, H.; Nunez-Fernandez, Y.; Hallberg, K. |
| Title |
In-gap band in the one-dimensional two-orbital Kanamori-Hubbard model with interorbital Coulomb interaction |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical review research |
Abbreviated Journal |
|
| Volume |
3 |
Issue |
4 |
Pages |
043213 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori-Hubbard model, one of the well-established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the density matrix renormalization group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band with increasing the interorbital Coulomb interaction V. We analyze the composition of the DOS by projecting it onto different local excitations, and we observe that for large dopings these in-gap excitations are formed mainly by interorbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction J increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multiorbital compounds. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000736651500002 |
Publication Date |
2021-12-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:184836 |
Serial |
8073 |
| Permanent link to this record |
| |
|
| |
| Author |
Liang, Y.-S.; Xue, C.; Zhang, Y.-R.; Wang, Y.-N. |
| Title |
Investigation of active species in low-pressure capacitively coupled N-2/Ar plasmas |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physics Of Plasmas |
Abbreviated Journal |
Phys Plasmas |
| Volume |
28 |
Issue |
1 |
Pages |
013510 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
In this paper, a self-consistent fluid model is developed focusing on the plasma parameters in capacitively coupled 20% N 2-80% Ar discharges. Measurements of ion density are performed with the help of a floating double probe, and the emission intensities from Ar(4p) and N 2 ( B ) transitions are detected by an optical emission spectroscopy to estimate their relative densities. The consistency between the numerical and experimental results confirms the reliability of the simulation. Then the plasma characteristics, specifically the reaction mechanisms of active species, are analyzed under various voltages. The increasing voltage leads to a monotonous increase in species density, whereas a less homogeneous radial distribution is observed at a higher voltage. Due to the high concentration of Ar gas, Ar + becomes the main ion, followed by the N 2 +</mml:msubsup> ion. Besides the electron impact ionization of neutrals, the charge transfer processes of Ar +/ N 2 and N 2 +</mml:msubsup>/Ar are found to have an impact on the ionic species. The results indicate that adopting the lower charge transfer reaction rate coefficients weakens the Ar + ion density and yields a higher N 2 +</mml:msubsup> ion density. However, the effect on the species spatial distributions and other species densities is limited. As for the excited-state species, the electron impact excitation of background gases remains overwhelming in the formation of Ar(4p), N 2 ( B ), and N 2 ( a ' ), whereas the <mml:msub> N 2 ( A ) molecules are mainly formed by the decay of <mml:msub> N 2 ( B ). In addition, the dissociation of <mml:msub> N 2 collided by excited-state Ar atoms dominates the N generation, which are mostly depleted to produce N + ions. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000629931300002 |
Publication Date |
2021-01-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1070-664x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.115 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.115 |
| Call Number |
UA @ admin @ c:irua:177669 |
Serial |
6767 |
| Permanent link to this record |
| |
|
| |
| Author |
Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X. |
| Title |
Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physics Of Plasmas |
Abbreviated Journal |
Phys Plasmas |
| Volume |
28 |
Issue |
11 |
Pages |
113504-113510 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000760326100004 |
Publication Date |
2021-11-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1070-664x |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.115 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.115 |
| Call Number |
UA @ admin @ c:irua:187245 |
Serial |
7974 |
| Permanent link to this record |
| |
|
| |
| Author |
Moiseeva, E.O.; Trashin, S.; Korostei, Y.S.; Khan, S.U.; Kosov, A.D.; De Wael, K.; Dubinina, T.V.; Tomilova, L.G. |
| Title |
Electrochemical and spectroelectrochemical studies of tert-butyl-substituted aluminum phthalocyanine |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Polyhedron |
Abbreviated Journal |
Polyhedron |
| Volume |
200 |
Issue |
|
Pages |
115136 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Tetra-tert-butylphthalocyanine aluminum (III) chloride was studied by voltammetric and potential-resolved spectroelectrochemical methods in a non-coordinating solvent o-dichlorobenzene. Five redox transitions were found including two oxidation waves at 0.18 and 0.90 V and three reduction waves at −1.28, −1.65, and −2.63 V vs. Fc+/Fc. Electrochemical reversibility of the first oxidation and reduction processes was assessed by using the diagnostic criteria of cyclic voltammetry. First comprehensive spectroelectrochemical characterization of oxidation of the aluminum phthalocyanine is reported. Moreover, potential-resolved spectroelectrochemical titration revealed strong influence of aggregation on the UV–vis spectra and the half-wave potentials of the first oxidation transition and disclosed the presence of the partially oxidized complex in the initial solution, which noticeably affected the spectrum of the neutral form. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000640386000006 |
Publication Date |
2021-03-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0277-5387 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.926 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 1.926 |
| Call Number |
UA @ admin @ c:irua:176389 |
Serial |
7860 |
| Permanent link to this record |
| |
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| |
| Author |
Al-Emam, E.; Beltran, V.; De Meyer, S.; Nuyts, G.; Wetemans, V.; De Wael, K.; Caen, J.; Janssens, K. |
| Title |
Removal of a past varnish treatment from a 19th-century Belgian wall painting by means of a solvent-loaded double network hydrogel |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Polymers |
Abbreviated Journal |
Polymers-Basel |
| Volume |
13 |
Issue |
16 |
Pages |
2651-20 |
| Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
Polymeric materials have been used by painting conservator-restorers as consolidants and/or varnishes for wall paintings. The application of these materials is carried out when confronting loose paint layers or as a protective coating. However, these materials deteriorate and cause physiochemical alterations to the treated surface. In the past, the monumental neo-gothic wall painting 'The Last Judgment' in the chapel of Sint-Jan Berchmanscollege in Antwerp, Belgium was treated with a synthetic polymeric material. This varnish deteriorated significantly and turned brown, obscuring the paint layers. Given also that the varnish was applied to some parts of the wall painting and did not cover the entire surface, it was necessary to remove it in order to restore the original appearance of the wall painting. Previous attempts carried out by conservator-restorers made use of traditional cleaning methods, which led to damage of the fragile paint layers. Therefore, gel cleaning was proposed as a less invasive and more controllable method for gently softening and removing the varnish. The work started by identifying the paint stratigraphy and the deteriorated varnish via optical microscopy (OM), scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX), X-ray diffraction (XRD), and Fourier-transform infrared (FTIR) spectroscopy. A polyvinyl alcohol-borax/agarose (PVA-B/AG) hydrogel loaded with a number of solvents/solvent mixtures was employed in a series of tests to select the most suitable hydrogel composite. By means of the hydrogel composite loaded with 10% propylene carbonate, it was possible to safely remove the brown varnish layer. The results were verified by visual examinations (under visible light 'VIS' and ultraviolet light 'UV') as well as OM and FTIR spectroscopy. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000690248000001 |
Publication Date |
2021-08-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2073-4360 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.364 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.364 |
| Call Number |
UA @ admin @ c:irua:181567 |
Serial |
8470 |
| Permanent link to this record |
| |
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| |
| Author |
Friedrich, T.; Yu, C.-P.; Verbeek, J.; Pennycook, T.; Van Aert, S. |
| Title |
Phase retrieval from 4-dimensional electron diffraction datasets |
Type |
P1 Proceeding |
| Year |
2021 |
Publication |
Proceedings
T2 – IEEE International Conference on Image Processing (ICIP), SEP 19-22, 2021, Electr. network |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
3453-3457 |
| Keywords |
P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
We present a computational imaging mode for large scale electron microscopy data, which retrieves a complex wave from noisy/sparse intensity recordings using a deep learning approach and subsequently reconstructs an image of the specimen from the Convolutional Neural Network (CNN) predicted exit waves. We demonstrate that an appropriate forward model in combination with open data frameworks can be used to generate large synthetic datasets for training. In combination with augmenting the data with Poisson noise corresponding to varying dose-values, we effectively eliminate overfitting issues. The U-NET[1] based architecture of the CNN is adapted to the task at hand and performs well while maintaining a relatively small size and fast performance. The validity of the approach is confirmed by comparing the reconstruction to well-established methods using simulated, as well as real electron microscopy data. The proposed method is shown to be effective particularly in the low dose range, evident by strong suppression of noise, good spatial resolution, and sensitivity to different atom types, enabling the simultaneous visualisation of light and heavy elements and making different atomic species distinguishable. Since the method acts on a very local scale and is comparatively fast it bears the potential to be used for near-real-time reconstruction during data acquisition. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
000819455103114 |
Publication Date |
2021-08-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
978-1-6654-4115-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:189462 |
Serial |
7089 |
| Permanent link to this record |
| |
|
| |
| Author |
Maso, L.; Trande, M.; Liberi, S.; Moro, G.; Daems, E.; Linciano, S.; Sobott, F.; Covaceuszach, S.; Cassetta, A.; Fasolato, S.; Moretto, L.M.; De Wael, K.; Cendron, L.; Angelini, A. |
| Title |
Unveiling the binding mode of perfluorooctanoic acid to human serum albumin |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Protein Science |
Abbreviated Journal |
Protein Sci |
| Volume |
30 |
Issue |
4 |
Pages |
830-841 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Perfluorooctanoic acid (PFOA) is a toxic compound that is absorbed and distributed throughout the body by noncovalent binding to serum proteins such as human serum albumin (hSA). Though the interaction between PFOA and hSA has been already assessed using various analytical techniques, a high resolution and detailed analysis of the binding mode is still lacking. We report here the crystal structure of hSA in complex with PFOA and a medium-chain saturated fatty acid (FA). A total of eight distinct binding sites, four occupied by PFOAs and four by FAs, have been identified. In solution binding studies confirmed the 4:1 PFOA-hSA stoichiometry and revealed the presence of one high and three low affinity binding sites. Competition experiments with known hSA-binding drugs allowed locating the high affinity binding site in sub-domain IIIA. The elucidation of the molecular basis of the interaction between PFOA and hSA might provide not only a better assessment of the absorption and elimination mechanisms of these compounds in vivo but also have implications for the development of novel molecular receptors for diagnostic and biotechnological applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000625392600001 |
Publication Date |
2021-02-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0961-8368 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.523 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.523 |
| Call Number |
UA @ admin @ c:irua:176725 |
Serial |
8714 |
| Permanent link to this record |
| |
|
| |
| Author |
Gielis, J. |
| Title |
Double helix of phyllotaxis : analysis of the geometric model of plant morphogenesis, by Boris Rozin |
Type |
Review |
| Year |
2021 |
Publication |
Quarterly Review Of Biology |
Abbreviated Journal |
Q Rev Biol |
| Volume |
96 |
Issue |
2 |
Pages |
139-140 |
| Keywords |
Review; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
|
Publication Date |
2021-05-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0033-5770; 1539-7718 |
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
4.25 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.25 |
| Call Number |
UA @ admin @ c:irua:178829 |
Serial |
7824 |
| Permanent link to this record |
| |
|
| |
| Author |
Baly, L.; Quesada, I.; Murray, A.S.; Martin, G.; van Espen, P.; Arteche, R.; Jain, M. |
| Title |
Modeling the charge deposition in quartz grains during natural irradiation and its influence on the optically stimulated luminescence signal |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Radiation Measurements |
Abbreviated Journal |
Radiat Meas |
| Volume |
142 |
Issue |
|
Pages |
106564 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The rate of charge deposition in quartz grains irradiated in natural conditions is computed by radiation transport modeling. Quartz luminescence models are modified with the addition of the resulting charge deposition term, and the influence of this process on the optically stimulated luminescence (OSL) signal is analyzed. The results indicate that the charge deposition occurring in the quartz grain during the time of residence within rock could lead to the depletion of trapped holes in the recombination centres. For the two different quartz models investigated here, complete depletion is expected to occur for rock ages between 500 Ma and 1100 Ma. It is predicted that for sedimentary quartz derived from such rocks, the OSL signal is dominated by the slow component. It was also found that the shape and saturation level of the natural sensitivity-corrected dose response curve (DRC) of quartz is affected by the charge deposition; specifically, a linear reduction of the saturation level with the age of the rock is observed. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000639160300003 |
Publication Date |
2021-03-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1350-4487 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.442 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 1.442 |
| Call Number |
UA @ admin @ c:irua:178307 |
Serial |
8265 |
| Permanent link to this record |
| |
|
| |
| Author |
Srivastava, A.; Van Passel, S.; Valkering, P.; Laes, E.J.W. |
| Title |
Power outages and bill savings : a choice experiment on residential demand response acceptability in Delhi |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Renewable & Sustainable Energy Reviews |
Abbreviated Journal |
Renew Sust Energ Rev |
| Volume |
143 |
Issue |
|
Pages |
110904 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
| Abstract |
This paper conducts a discrete choice experiment among 167 households in the Delhi region in India, to study the acceptability of demand response (DR) programs among upper-income households. Attributes include rate types, rate bands, reductions in power outages, and expected monthly savings. Results indicate a preference for time-of-use pricing over real-time pricing, and a preference for three rate slabs per day over two. Respondents prioritize reductions in power outages and minimizing potential expenses, reflecting the financial sensitivity and energy poverty relative to other countries. Respondents' ages and incomes further affect the value that they attach to reductions in power outages. The paper proposes various structures of DR programs that could achieve high predicted enrollment and concludes by estimating the potential benefits of implementing such programs. Overall, the analysis indicates that a DR program could be feasible in a developing country context, particularly if it is designed keeping in mind local socio-economic considerations. This may be supported through further confirmatory research. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000637710200016 |
Publication Date |
2021-03-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1364-0321; 1879-0690 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
8.05 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 8.05 |
| Call Number |
UA @ admin @ c:irua:178188 |
Serial |
6938 |
| Permanent link to this record |
| |
|
| |
| Author |
Dingenen, F.; Verbruggen, S.W. |
| Title |
Tapping hydrogen fuel from the ocean : a review on photocatalytic, photoelectrochemical and electrolytic splitting of seawater |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Renewable & Sustainable Energy Reviews |
Abbreviated Journal |
Renew Sust Energ Rev |
| Volume |
142 |
Issue |
|
Pages |
110866 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Direct splitting of earth-abundant seawater provides an eco-friendly route for the production of clean H2, but is hampered by selectivity and stability issues. Direct seawater electrolysis is the most established technology, attaining high current densities in the order of 1–2 A cm−2. Alternatively, light-driven processes such as photocatalytic and photoelectrochemical seawater splitting are particularly promising as well, as they rely on renewable solar power. Solar-to-Hydrogen efficiencies have increased over the past decade from negligible values to about 2%. Especially the absence of large local pH changes (in the order of several tenths of a pH unit compared to up to 9 pH units for electrolysis) is a strong asset for pure photocatalysis. This may lead to less adverse side-reactions such as Cl2 and ClO− formation, (acid or base induced) corrosion and scaling. Besides, additional requirements for electrolytic cells, e.g. membranes and electricity input, are not needed in pure photocatalysis systems. In this review, the state-of-the-art technologies in light-driven seawater splitting are compared to electrochemical approaches with a focus on sustainability and stability. Promising advances are identified at the level of the catalyst as well as the process, and insight is provided in solutions crossing different fields. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000632316600003 |
Publication Date |
2021-03-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1364-0321; 1879-0690 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.05 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 8.05 |
| Call Number |
UA @ admin @ c:irua:175701 |
Serial |
8642 |
| Permanent link to this record |
| |
|
| |
| Author |
Larraín, M.; Van Passel, S.; Thomassen, G.; Van Gorp, B.; Nhu, T.T.; Huysveld, S.; Van Geem, K.M.; De Meester, S.; Billen, P. |
| Title |
Techno-economic assessment of mechanical recycling of challenging post-consumer plastic packaging waste |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
| Volume |
170 |
Issue |
|
Pages |
105607 |
| Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS) |
| Abstract |
Increasing plastic recycling rates is crucial to tackle plastic pollution and reduce consumption of fossil resources. Recycling routes for post-consumer plastic fractions that are technologically and economically feasible remain a challenge. Profitable value chains for recycling mixed film and tray-like plastics have hardly been implemented today, in sharp contrast to recycling of relatively pure fractions such as polyethylene terephthalate and high-density polyethylene bottles. This study examines the economic feasibility of implementing mechanical recycling for plastic waste such as polypropylene, polystyrene, polyethylene films and mixed polyolefins. In most European countries these plastic fractions are usually incinerated or landfilled whilst in fact technologies exist to mechanically recycle them into regranulates or regrinds. Results show that the economic incentives for the recycling of plastic packaging depend predominantly on the product price and product yield. At current price levels, the most profitable plastic fraction to be recycled is PS rigids, with an internal rate of return of 14%, whereas the least profitable feed is a mixed polyolefin fraction with a negative internal rate of return in a scenario with steadily rising oil prices. Moreover, these values would be substantially reduced if oil prices, and therefore plastic product prices decrease. Considering a discount rate of 15% for a 15-year period, mechanical recycling is not profitable if no policy changes would be imposed by governments. Clearly low oil prices may jeopardize the mechanical recycling industry, inducing the need for policies that would increase the demand of recycled products such as imposing minimal recycled content targets. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000667309200042 |
Publication Date |
2021-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.313 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.313 |
| Call Number |
UA @ admin @ c:irua:177325 |
Serial |
6946 |
| Permanent link to this record |
| |
|
| |
| Author |
Navare, K.; Muys, B.; Vrancken, K.C.; Van Acker, K. |
| Title |
Circular economy monitoring – How to make it apt for biological cycles? |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
| Volume |
170 |
Issue |
|
Pages |
105563 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Circular economy (CE) principles distinguish between technical and biological cycles. Technical cycles involve the management of stocks of non-renewable abiotic resources that cannot be appropriately returned to the biosphere, whereas, biological cycles involve the flows of renewable biotic resources that can safely cycle in and out of the biosphere. Despite this distinction, existing CE monitors are typically developed for technical cycles, and focus mainly on the extent to which resources are looped back in the technosphere. These monitors seem less apt to assess the circularity of biological cycles. This study aims to identify this gap by critically reviewing the CE monitoring criteria and CE assessment tools, and evaluate if they include the four key characteristics of biological cycles. Firstly, biotic resources, although renewable, require to be harvested sustainably. Secondly, while abiotic resources can be restored and recycled to their original quality, biotic resources degrade in quality with every subsequent use and are, hence, cascaded in use. Thirdly, biotic resources should safely return as nutrients to the biosphere to support the regeneration of ecosystems. Fourthly, biological cycles have environmental impacts due to resource extraction, resulting from land-use and resource-depletion and biogenic carbon flows. The CE monitoring criteria lack in thoroughly assessing these characteristics. With the growing demand for biotic resources, the gap in the assessment could exacerbate the overexploitation of natural resources and cause the degradation of ecosystems. The study discusses measures to bridge this gap and suggests ways to design a CE assessment framework that is also apt for biological cycles. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000667309200009 |
Publication Date |
2021-03-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.313 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.313 |
| Call Number |
UA @ admin @ c:irua:191685 |
Serial |
7666 |
| Permanent link to this record |
| |
|
| |
| Author |
Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H. |
| Title |
Resource effectiveness of the European automotive sector : a statistical entropy analysis over time |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
| Volume |
169 |
Issue |
|
Pages |
105558 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
The European automotive sector is faced with potentially disruptive challenges. In particular, the projected increase in the share of electric vehicles (EVs) and calls to prepare for the implementation of more circular economy (CE) strategies are increasingly demanding systemic adaptations. Given the goals of the CE, the adaptations should enable a maximal preservation of the function and value of products (e.g. extension of lifetime), components (e.g. reuse of parts) and materials (e.g., material recycling), thus saving on the energy, materials and effort that would be required to restore the lost functionalities. In this context, statistical entropy analysis (SEA) is proposed as a methodology to assess the effort needed for preserving and restoring functionality at different product, component and material life cycle stages. Effort is measured as changes in statistical entropy that are caused by concentration and dilution activities in the production – consumption – End-of-Life (EoL) system. SEA was applied to a generic model of the European automotive system, in combination with a stock-driven model and a material flow analysis (MFA), allowing statistical entropy changes to be projected over time. The paper demonstrates how SEA can facilitate decision making on the transition towards a more circular economy by quantifying the effects of particular CE strategies and their combinations. The results show that without any additional system adaptations, an increasing share of EVs towards the year 2050 will lead to substantially increased effort in production as well as end-of-life vehicle treatment. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000657320800074 |
Publication Date |
2021-03-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.313 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.313 |
| Call Number |
UA @ admin @ c:irua:179770 |
Serial |
8475 |
| Permanent link to this record |
| |
|
| |
| Author |
Sharafi, L.; Zarafshani, K.; Keshavarz, M.; Azadi, H.; Van Passel, S. |
| Title |
Farmers' decision to use drought early warning system in developing countries |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
758 |
Issue |
|
Pages |
142761 |
| Keywords |
A1 Journal article; Engineering Management (ENM) |
| Abstract |
Drought is a persistent, sluggish natural disaster in developing countries that has generated a financial burden and an unstable climate. Farmers should adopt early warning systems (EWS) in their strategies for monitoring drought to reduce its serious consequences. However, farmers in developing countries are reluctant to use EWS as their management strategies. Hence, the aim of this study was to investigate the decision of farmers to use climate knowledge through the model of farming activity in Kermanshah Township, Iran. A surveyor questionnaire was used to gather data from 370 wheat farmers using random sampling methods inmulti-stage clusters. Results revealed that the decision to use climate information is affected by personal factors, attitude towards climate information, objectives of using climate information, and external/physical farming factors. The result of this study has implications for drought management practitioners. To be specific, the results can aid policymakers to design early alert programs to minimize the risk of drought and thus move from conventional to climate smart agriculture. (C) 2020 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000605623800001 |
Publication Date |
2020-10-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:176030 |
Serial |
6924 |
| Permanent link to this record |
| |
|
| |
| Author |
Muys, M.; Phukan, R.; Brader, G.; Samad, A.; Moretti, M.; Haiden, B.; Pluchon, S.; Roest, K.; Vlaeminck, S.E.; Spiller, M. |
| Title |
A systematic comparison of commercially produced struvite : quantities, qualities and soil-maize phosphorus availability |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
756 |
Issue |
|
Pages |
143726-12 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM) |
| Abstract |
Production of struvite (MgNH4PO4·6H2O) from waste streams is increasingly implemented to recover phosphorus (P), which is listed as a critical raw material in the European Union (EU). To facilitate EU-wide trade of P-containing secondary raw materials such as struvite, the EU issued a revised fertilizer regulation in 2019. A comprehensive overview of the supply of struvite and its quality is presently missing. This study aimed: i) to determine the current EU struvite production volumes, ii) to evaluate all legislated physicochemical characteristics and pathogen content of European struvite against newly set regulatory limits, and iii) to compare not-regulated struvite characteristics. It is estimated that in 2020, between 990 and 1250 ton P are recovered as struvite in the EU. Struvite from 24 European production plants, accounting for 30% of the 80 struvite installations worldwide was sampled. Three samples failed the physicochemical legal limits; one had a P content of <7% and three exceeded the organic carbon content of 3% dry weight (DW). Mineralogical analysis revealed that six samples had a struvite content of 80–90% DW, and 13 samples a content of >90% DW. All samples showed a heavy metal content below the legal limits. Microbiological analyses indicated that struvite may exceed certain legal limits. Differences in morphology and particle size distribution were observed for struvite sourced from digestate (rod shaped; transparent; 82 mass% < 1 mm), dewatering liquor (spherical; opaque; 65 mass% 1–2 mm) and effluent from upflow anaerobic sludge blanket reactor processing potato wastewater (spherical; opaque; 51 mass% < 1 mm and 34 mass% > 2 mm). A uniform soil-plant P-availability pattern of 3.5–6.5 mg P/L soil/d over a 28 days sampling period was observed. No differences for plant biomass yield were observed. In conclusion, the results highlight the suitability of most struvite to enter the EU fertilizer market. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000603487500029 |
Publication Date |
2020-11-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0048-9697; 1879-1026 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:173944 |
Serial |
8638 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Cauwenbergh, P.; Samaee, V.; Thijs, L.; Nejezchlebova, J.; Sedlak, P.; Ivekovic, A.; Schryvers, D.; Van Hooreweder, B.; Vanmeensel, K. |
| Title |
Unravelling the multi-scale structure-property relationship of laser powder bed fusion processed and heat-treated AlSi10Mg |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
11 |
Issue |
1 |
Pages |
6423 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Tailoring heat treatments for Laser Powder Bed Fusion (LPBF) processed materials is critical to ensure superior and repeatable material properties for high-end applications. This tailoring requires in-depth understanding of the LPBF-processed material. Therefore, the current study aims at unravelling the threefold interrelationship between the process (LPBF and heat treatment), the microstructure at different scales (macro-, meso-, micro-, and nano-scale), and the macroscopic material properties of AlSi10Mg. A similar solidification trajectory applies at different length scales when comparing the solidification of AlSi10Mg, ranging from mould-casting to rapid solidification (LPBF). The similarity in solidification trajectories triggers the reason why the Brody-Flemings cellular microsegregation solidification model could predict the cellular morphology of the LPBF as-printed microstructure. Where rapid solidification occurs at a much finer scale, the LPBF microstructure exhibits a significant grain refinement and a high degree of silicon (Si) supersaturation. This study has identified the grain refinement and Si supersaturation as critical assets of the as-printed microstructure, playing a vital role in achieving superior mechanical and thermal properties during heat treatment. Next, an electrical conductivity model could accurately predict the Si solute concentration in LPBF-processed and heat-treated AlSi10Mg and allows understanding the microstructural evolution during heat treatment. The LPBF-processed and heat-treated AlSi10Mg conditions (as-built (AB), direct-aged (DA), stress-relieved (SR), preheated (PH)) show an interesting range of superior mechanical properties (tensile strength: 300-450 MPa, elongation: 4-13%) compared to the mould-cast T6 reference condition. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000632047000003 |
Publication Date |
2021-03-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.259 |
| Call Number |
UA @ admin @ c:irua:177634 |
Serial |
6791 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. |
| Title |
Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
11 |
Issue |
1 |
Pages |
10366 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000656961400019 |
Publication Date |
2021-05-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.259 |
| Call Number |
UA @ admin @ c:irua:179188 |
Serial |
6965 |
| Permanent link to this record |
| |
|
| |
| Author |
Wang, X.; Yao, X.; Schryvers, D.; Verlinden, B.; Wang, G.; Zhao, G.; Van Humbeeck, J.; Kustov, S. |
| Title |
Anomalous stress-strain behavior of NiTi shape memory alloy close to the border of superelastic window |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Scripta Materialia |
Abbreviated Journal |
Scripta Mater |
| Volume |
204 |
Issue |
|
Pages |
114135 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
In this work, we report an anomalous phenomenon on superelastic cycling of NiTi shape memory alloys when deforming at the temperature close to the border of superelastic window. New unexpected effects are found-(i) critical stress for inducing martensite transformation during the second loading cycle is higher than that of the first cycle; ( ii ) the plateau stress of the second cycle decreases to the original level when the strain overcomes the limit of the first cycle; ( iii ) transition from good superelasticity in the first cycle to fully irreversible strain in the second. We propose that defects generated during the first superelastic cycle close to the border of superelastic window impede following stress-induced martensitic transformations, leading to the increase of critical stress beyond yield stress of the B2 matrix, and thus functional fatigue of NiTi alloys. (c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000690441400007 |
Publication Date |
2021-07-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1359-6462 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.747 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.747 |
| Call Number |
UA @ admin @ c:irua:181658 |
Serial |
6853 |
| Permanent link to this record |
| |
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| |
| Author |
Parrilla, M.; Montiel, F.N.; Van Durme, F.; De Wael, K. |
| Title |
Derivatization of amphetamine to allow its electrochemical detection in illicit drug seizures |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
337 |
Issue |
|
Pages |
129819 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Amphetamine (AMP) is posing critical issues in our society being one of the most encountered drugs-of-abuse in the current illicit market. The continuous drug production in Europe urges the development of new tools for the rapid on-site determination of illicit drugs such as AMP. However, the direct electrochemical detection of AMP is a challenge because the molecule is non-electroactive at the potential window of conventional graphite SPEs. For this reason, a derivatization step is needed to convert the primary amine into an electroactive oxidizable group. Herein, the rapid electrochemical detection of AMP in seized samples based on the derivatization by 1,2-naphthoquinone-4-sulfonate (NQS) is presented by using square wave voltammetry (SWV) at graphite screen-printed electrodes (SPEs). First, a detailed optimization of the key parameters and the analytical performance is provided. The method showed a sensitivity of 7.9 µA mM-1 within a linear range from 50 to 500 µM, a limit of detection of 22.2 µM, and excellent reproducibility (RSD = 4.3%, n = 5 at 500 µM). Subsequently, the effect of NQS on common cutting agents for the selective detection of AMP is addressed. The comparison of the method with drugs-of-abuse containing secondary and tertiary amines confirms the selectivity of the method. Finally, the concept is applied to quantify AMP in 20 seized samples provided by forensic laboratories, exhibiting an accuracy of 97.3 ± 10.5%. Overall, the fast analysis of samples with the electrochemical profiling of derivatized AMP exhibits a straightforward on-site screening aiming to facilitate the tasks of law enforcement agents in the field. |
| 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 |
000640386500001 |
Publication Date |
2021-03-19 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:176353 |
Serial |
7762 |
| Permanent link to this record |
| |
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| |
| Author |
Parrilla, M.; Joosten, F.; De Wael, K. |
| Title |
Enhanced electrochemical detection of illicit drugs in oral fluid by the use of surfactant-mediated solution |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sensors And Actuators B-Chemical |
Abbreviated Journal |
Sensor Actuat B-Chem |
| Volume |
348 |
Issue |
|
Pages |
130659 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Illicit drug consumption is a worldwide worrying phenomenon that troubles modern society. For this reason, law enforcement agencies (LEAs) are placing tremendous efforts into tackling the spreading of such substances among our community. New sensing technologies can facilitate the LEAs duties by providing portable and affordable analytical devices. Herein, we present for the first time a sensitive and low-cost electrochemical method, i.e. square-wave adsorptive stripping voltammetry on carbon screen-printed electrodes (SPE), for the detection of five illicit drugs (i.e. cocaine, heroin, 3,4-methylenedioxymethamphetamine, 4-chloro-alpha-pyrrolidinovalerophenone, and ketamine) in oral fluid by the aid of a surfactant. Particularly, the surfactant is adsorbed at the carbon electrode’s surface and yields the adsorption of illicit drug molecules, allowing for an enhanced electrochemical signal in comparison to surfactant-free media. First, the surfactant-mediated behavior is deeply explored at the SPE by cyclic voltammetry, electrochemical impedance spectroscopy, and Fourier-transform infrared spectroscopy. Subsequently, the electrochemical behavior of the five illicit drugs is studied and optimized to render optimal analytical performance. Accordingly, the analytical system exhibited a wide linear concentration range from 1 to 30 µM with sub-micromolar limits of detection and high sensitivity. This performance is similar to other reported electrochemical sensors, but with the advantage of using an unmodified SPE, thus avoiding costly and complex functionalization of the SPE. Finally, the methodology was evaluated in diluted oral fluid samples spiked with illicit drugs. Overall, this work describes a simple, rapid, portable, and sensitive method for the detection of illicit drugs aiming to provide oral fluid testing opportunities to LEAs. |
| 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 |
000701915600005 |
Publication Date |
2021-08-27 |
| 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 |
0925-4005 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.401 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.401 |
| Call Number |
UA @ admin @ c:irua:181307 |
Serial |
7912 |
| Permanent link to this record |
| |
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| |
| Author |
Wagaarachchige, J.; Idris, Z.; Kummamuru, N.B.; Sætre, K.A.; Halstensen, M.; Jens, K.-J. |
| Title |
A new sulfolane based solvent for CO₂ capture |
Type |
P1 Proceeding |
| Year |
2021 |
Publication |
SSRN electronic journal |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
This study presents novel sulfolane based non-aqueous CO2 capture solvents, as an alternative solution for capturing CO2 from industrial processes. In order to select the most promising amine system, five different amines were tested by monitoring CO2 absorption and desorption processes using the time-base Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) spectroscopy. During absorption experiments, we observed the formation of Monomethyl Carbonate (MMC) in diisopropylamine (DIPA) and 2-amino-2-methyl-1-propanol (AMP) systems, while carbamate was observed as the main product for the other three amine systems tested. In regeneration experiments, the MMC could be desorbed relatively easily from the amine solution at a mild temperature. |
| 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 |
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Publication Date |
2021-04-17 |
| 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 |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:180364 |
Serial |
8305 |
| Permanent link to this record |
| |
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| |
| Author |
Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. |
| Title |
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Surface Science |
Abbreviated Journal |
Surf Sci |
| Volume |
707 |
Issue |
|
Pages |
121796 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices. |
| 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 |
000626633500001 |
Publication Date |
2020-12-31 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0039-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.062 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.062 |
| Call Number |
UA @ admin @ c:irua:177623 |
Serial |
7026 |
| Permanent link to this record |
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| |
| Author |
Hoat, D.M.; Duy Khanh Nguyen; Bafekry, A.; Vo Van On; Ul Haq, B.; Hoang, D.-Q.; Cocoletzi, G.H.; Rivas-Silva, J.F. |
| Title |
Developing feature-rich electronic and magnetic properties in the beta-As monolayer for spintronic and optoelectronic applications by C and Si doping : a first-principles study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
| Volume |
27 |
Issue |
|
Pages |
101534 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this work, the carbon (C) and silicon (Si) doping and codoping effects on beta-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine beta-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from beta-As monolayer. |
| 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 |
000711791100002 |
Publication Date |
2021-10-19 |
| 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 |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:184138 |
Serial |
6979 |
| Permanent link to this record |
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| Author |
Winterstetter, A.; Grodent, M.; Kini, V.; Ragaert, K.; Vrancken, K.C.M. |
| Title |
A review of technological solutions to prevent or reduce marine plastic litter in developing countries |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sustainability |
Abbreviated Journal |
Sustainability-Basel |
| Volume |
13 |
Issue |
9 |
Pages |
4894 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Growing global plastic production combined with poor waste collection has led to increasing amounts of plastic debris being found in oceans, rivers and on shores. The goal of this study is to provide an overview on currently available technological solutions to tackle marine plastic litter and to assess their potential use in developing countries. To compile an inventory of technological solutions, a dedicated online platform was developed. A total of 51 out of initially 75 submitted solutions along the plastics value chain were assessed by independent experts. Collection systems represent more than half of the shortlisted solutions. A quarter include processing and treatment technologies, either as a stand-alone solution (30%) or, more commonly, in combination with a first litter capturing step. Ten percent offer digital solutions. The rest focuses on integrated waste management solutions. For each stage in the source-to-sea spectrum-land, rivers, sea-two illustrative examples are described in detail. This study concludes that the most cost-effective type of solution tackles land-based sources of marine litter and combines technology with people-oriented practices, runs on own energy sources, connects throughout the plastics value chain with a convincing valorization plan for captured debris, and involves all relevant stakeholders. |
| 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 |
000650920900001 |
Publication Date |
2021-04-27 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
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| ISSN |
2071-1050 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.789 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 1.789 |
| Call Number |
UA @ admin @ c:irua:178368 |
Serial |
7396 |
| Permanent link to this record |
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| |
| Author |
Maes, R.R.; Potters, G.; Fransen, E.; Cayetano, F.C.; Van Schaeren, R.; Lenaerts, S. |
| Title |
Finding the optimal fatty acid composition for biodiesel improving the emissions of a one-cylinder diesel generator |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Sustainability |
Abbreviated Journal |
Sustainability-Basel |
| Volume |
13 |
Issue |
21 |
Pages |
12089 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Nitrogen oxides (NOx) and particulate matter (PM) currently are the main pollutants emitted by diesel engines. While there is a start in using hybrid and electric cars, ships will still be fueled by mineral oil products. In the quest to achieve zero-pollution and carbon-free shipping, alternative forms of energy carriers must be found to replace the commonly used mineral oil products. One of the possible alternative fuels is biodiesel. This paper explores the optimization of the composition of biodiesel in order to reduce the concentration of particulate matter and NOx in exhaust gases of a one-cylinder diesel generator. |
| 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 |
000719122800001 |
Publication Date |
2021-11-03 |
| 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 |
2071-1050 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.789 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 1.789 |
| Call Number |
UA @ admin @ c:irua:184041 |
Serial |
7969 |
| Permanent link to this record |
