Records |
Author |
Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. |
Title |
Unraveling the permeation of reactive species across nitrated membranes by computer simulations |
Type |
A1 Journal Article;Reactive oxygen and nitrogen species |
Year |
2021 |
Publication |
Computers In Biology And Medicine |
Abbreviated Journal |
Comput Biol Med |
Volume |
136 |
Issue |
|
Pages |
104768 |
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) ; |
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. |
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 |
000696938800003 |
Publication Date |
2021-08-17 |
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 |
|
Edition |
|
ISSN |
0010-4825 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.836 |
Times cited |
|
Open Access |
OpenAccess |
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 |
Call Number |
PLASMANT @ plasmant @c:irua:181082 |
Serial |
6807 |
Permanent link to this record |
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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 |
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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 |
000632047000003 |
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 |
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Series Issue |
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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 |
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Author |
Maso, L.; Trande, M.; Liberi, S.; Moro, G.; Daems, E.; Linciano, S.; Sobott, F.; Covaceuszach, S.; Cassetta, A.; Fasolato, S.; Moretto, L.M.; De Wael, K.; Cendron, L.; Angelini, A. |
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000625392600001 |
Publication Date |
2021-02-08 |
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 |
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 |
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Approved |
Most recent IF: 2.523 |
Call Number |
UA @ admin @ c:irua:176725 |
Serial |
8714 |
Permanent link to this record |
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Author |
Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
Title |
Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
23 |
Issue |
37 |
Pages |
21307-21315 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium. |
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 |
000697364300001 |
Publication Date |
2021-09-02 |
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 |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
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Approved |
Most recent IF: 4.123 |
Call Number |
UA @ admin @ c:irua:181571 |
Serial |
7044 |
Permanent link to this record |
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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 |
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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 |
2475-9953 |
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:179140 |
Serial |
7045 |
Permanent link to this record |
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Author |
Ortiz-Aguayo, D.; De Wael, K.; del Valle, M. |
Title |
Voltammetric sensing using an array of modified SPCE coupled with machine learning strategies for the improved identification of opioids in presence of cutting agents |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Electroanalytical Chemistry |
Abbreviated Journal |
J Electroanal Chem |
Volume |
902 |
Issue |
|
Pages |
115770 |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
Abstract |
This work reports the use of modified screen-printed carbon electrodes (SPCEs) for the identification of three drugs of abuse and two habitual cutting agents, caffeine and paracetamol, combining voltammetric sensing and chemometrics. In order to achieve this goal, codeine, heroin and morphine were subjected to Square Wave Voltammetry (SWV) at pH 7, in order to elucidate their electrochemical fingerprints. The optimized SPCEs electrode array, which have a differentiated response for the three oxidizable compounds, was derived from Carbon, Prussian blue, Cobalt (II) phthalocyanine, Copper (II) oxide, Polypyrrole and Palladium nanoparticles ink-modified carbon electrodes. Finally, Principal Component Analysis (PCA) coupled with Silhouette parameter assessment was used to select the most suitable combination of sensors for identification of drugs of abuse in presence of cutting agents. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000714415500006 |
Publication Date |
2021-10-13 |
Series Editor |
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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 |
1572-6657; 1873-2569 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.012 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 3.012 |
Call Number |
UA @ admin @ c:irua:184018 |
Serial |
8745 |
Permanent link to this record |
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Author |
Parrilla, M.; De Wael, K. |
Title |
Wearable self‐powered electrochemical devices for continuous health management |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
Volume |
31 |
Issue |
50 |
Pages |
2107042 |
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 |
The wearable revolution is already present in society through numerous gadgets. However, the contest remains in fully deployable wearable (bio)chemical sensing. Its use is constrained by the energy consumption which is provided by miniaturized batteries, limiting the autonomy of the device. Hence, the combination of materials and engineering efforts to develop sustainable energy management is paramount in the next generation of wearable self-powered electrochemical devices (WeSPEDs). In this direction, this review highlights for the first time the incorporation of innovative energy harvesting technologies with top-notch wearable self-powered sensors and low-powered electrochemical sensors toward battery-free and self-sustainable devices for health and wellbeing management. First, current elements such as wearable designs, electrochemical sensors, energy harvesters and storage, and user interfaces that conform WeSPEDs are depicted. Importantly, the bottlenecks in the development of WeSPEDs from an analytical perspective, product side, and power needs are carefully addressed. Subsequently, energy harvesting opportunities to power wearable electrochemical sensors are discussed. Finally, key findings that will enable the next generation of wearable devices are proposed. Overall, this review aims to bring new strategies for an energy-balanced deployment of WeSPEDs for successful monitoring of (bio)chemical parameters of the body toward personalized, predictive, and importantly, preventive healthcare. |
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 |
000694642500001 |
Publication Date |
2021-09-09 |
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 |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
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Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 12.124 |
Call Number |
UA @ admin @ c:irua:181306 |
Serial |
8750 |
Permanent link to this record |
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Author |
Lavor, I.R.; da Costa, D.R.; Covaci, L.; Milošević, M.V.; Peeters, F.M.; Chaves, A. |
Title |
Zitterbewegung of moiré excitons in twisted MoS₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Physical review letters |
Abbreviated Journal |
|
Volume |
127 |
Issue |
10 |
Pages |
106801 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The moire pattern observed in stacked noncommensurate crystal lattices, such as heterobilayers of transition metal dichalcogenides, produces a periodic modulation of their band gap. Excitons subjected to this potential landscape exhibit a band structure that gives rise to a quasiparticle dubbed the moire exciton. In the case of MoS2/WSe2 heterobilayers, the moire trapping potential has honeycomb symmetry and, consequently, the moire exciton band structure is the same as that of a Dirac-Weyl fermion, whose mass can be further tuned down to zero with a perpendicularly applied field. Here we show that, analogously to other Dirac-like particles, the moire exciton exhibits a trembling motion, also known as Zitterbewegung, whose long timescales are compatible with current experimental techniques for exciton dynamics. This promotes the study of the dynamics of moire excitons in van der Waals heterostructures as an advantageous solid-state platform to probe Zitterbewegung, broadly tunable by gating and interlayer twist angle. |
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 |
000692200800020 |
Publication Date |
2021-08-31 |
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 |
1079-7114 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
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Times cited |
5 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ admin @ c:irua:181599 |
Serial |
6896 |
Permanent link to this record |
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Author |
Shi, R.; Choudhuri, D.; Kashiwar, A.; Dasari, S.; Wang, Y.; Banerjee, R.; Banerjee, D. |
Title |
α phase growth and branching in titanium alloys |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Philosophical magazine |
Abbreviated Journal |
Philos Mag |
Volume |
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Issue |
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Pages |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The morphology and spatial distribution of alpha (α) precipitates have been mapped as a function of Mo content in Ti-Mo binary alloys employing a combinatorial approach. Heat-treatments were carried out on compositionally graded Ti-xMo samples processed using a rapid throughput laser engineered net shape (LENS) process. The composition space spans 1.5 at% to 6 at% Mo with ageing at 750°C, 650°C and 600°C following a β solution treatment. Three distinct regimes of α morphology and distribution were observed. These are colony-dominated microstructures originating from grain boundary α allotriomorphs, bundles of intragranular α laths, and homogeneously distributed individual fine-scale α laths. Branching of the α precipitates was observed in all these domains in a manner reminiscent of solid-state dendritic growth. The phenomenon is particularly apparent at low volume fractions of α. Similar features are present in a wide variety of alloy compositions. 3-dimensional features of such branched structures have been analysed. Simulation of the branching process by phase field methods incorporating anisotropy in the α/β interface energy and elasticity suggests that it can be initiated at growth ledges present at broad faces of the α laths, driven by the enhancement of the diffusion flux at these steps. The dependence of branching on various parameters such as supersaturation and diffusivity, and microstructural features like ledge height and distribution and the presence of adjacent α variants has been evaluated. |
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 |
000722082700001 |
Publication Date |
2021-11-24 |
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 |
1478-6435 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
1.505 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 1.505 |
Call Number |
UA @ admin @ c:irua:183616 |
Serial |
6849 |
Permanent link to this record |