NANOlab Center of Excellence literature database -- Query Results

	NANOlab Center of Excellence literature database Home \| Show All \| Simple Search \| Advanced Search	Login Quick Search: Field: contains: ...
	61–90 of 146 records found matching your query (RSS \| history):

Select All Deselect All

<< 1 2 3 4 5 >>

List View

Citations

Details

	Records
	Author	Pascucci, F.; Conti, S.; Perali, A.; Tempère, J.; Neilson, D.
	Title	Effects of intralayer correlations on electron-hole double-layer superfluidity			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	9	Pages	094512-94515
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT)
	Abstract	We investigate the intralayer correlations acting within the layers in a superfluid system of electron -hole spatially separated layers. In this system, superfluidity is predicted to be almost exclusively confined to the Bose-Einstein condensate (BEC) and crossover regimes where the electron -hole pairs are well localized. In this case, Hartree-Fock is an excellent approximation for the intralayer correlations. We find in the BEC regime that the effect of the intralayer correlations on superfluid properties is negligible but in the BCS-BEC crossover regime the superfluid gap is significantly weakened by the intralayer correlations. This is caused by the intralayer correlations boosting the number of low -energy particle -hole excitations that drive the screening. We further find that the intralayer correlations suppress the predicted phenomenon in which the average pair size passes through a minimum as the crossover regime is traversed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001199662600001	Publication Date	2024-03-18
	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
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:205476			Serial	9145
Permanent link to this record



	Author	Moura, V.N.; Chaves, A.; Peeters, F.M.; Milošević, M.V.
	Title	McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	9	Pages	094507-94511
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001199651500001	Publication Date	2024-03-11
	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
	Impact Factor	3.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:205491			Serial	9158
Permanent link to this record



	Author	Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V.
	Title	Tailoring weak and metallic phases in a strong topological insulator by strain and disorder : conductance fluctuations signatures			Type	A1 Journal article
	Year	2024	Publication	Physical review B	Abbreviated Journal
	Volume	109	Issue	4	Pages	045129-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation 8G depends solely on the symmetries and dimensions of the system. Using a real-space tight -binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi2Se3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time -reversal symmetry and transforms the system's Wigner-Dyson class from root symplectic to unitary, increasing 8G by 2. Finally, we reveal that while Bi2Se3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001173938400008	Publication Date	2024-01-16
	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	3.7	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 3.7; 2024 IF: 3.836
	Call Number	UA @ admin @ c:irua:204765			Serial	9177
Permanent link to this record



	Author	Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N.
	Title	Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO₂Hydrogenation			Type	A1 Journal Article
	Year	2024	Publication	The Journal of Physical Chemistry C	Abbreviated Journal	J. Phys. Chem. C
	Volume	128	Issue	21	Pages	8611-8620
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA) density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links
	Impact Factor	3.7	Times cited		Open Access
	Notes	H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ;			Approved	Most recent IF: 3.7; 2024 IF: 4.536
	Call Number	PLASMANT @ plasmant @			Serial	9248
Permanent link to this record



	Author	Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S.
	Title	Coupling the COST reference plasma jet to a microfluidic device: a computational study			Type	A1 Journal article
	Year	2024	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci. Technol.
	Volume	33	Issue	1	Pages	015001
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001136607100001	Publication Date	2024-01-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access	Not_Open_Access
	Notes	Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute;			Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:202783			Serial	8990
Permanent link to this record



	Author	Smith, G.J.; Diomede, P.; Gibson, A.R.; Doyle, S.J.; Guerra, V.; Kushner, M.J.; Gans, T.; Dedrick, J.P.
	Title	Low-pressure inductively coupled plasmas in hydrogen : impact of gas heating on the spatial distribution of atomic hydrogen and vibrationally excited states			Type	A1 Journal article
	Year	2024	Publication	Plasma sources science and technology	Abbreviated Journal
	Volume	33	Issue	2	Pages	025002-25020
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Non-equilibrium inductively coupled plasmas (ICPs) operating in hydrogen are of significant interest for applications including large-area materials processing. Increasing control of spatial gas heating, which drives the formation of neutral species density gradients and the rate of gas-temperature-dependent reactions, is critical. In this study, we use 2D fluid-kinetic simulations with the Hybrid Plasma Equipment Model to investigate the spatially resolved production of atomic hydrogen in a low-pressure planar ICP operating in pure hydrogen (10-20 Pa or 0.075-0.15 Torr, 300 W). The reaction set incorporates self-consistent calculation of the spatially resolved gas temperature and 14 vibrationally excited states. We find that the formation of neutral-gas density gradients, which result from spatially non-uniform electrical power deposition at constant pressure, can drive significant variations in the vibrational distribution function and density of atomic hydrogen when gas heating is spatially resolved. This highlights the significance of spatial gas heating on the production of reactive species in relatively high-power-density plasma processing sources.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001154851700001	Publication Date	2024-01-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	UA @ admin @ c:irua:203866			Serial	9054
Permanent link to this record



	Author	Albrechts, M.; Tsonev, I.; Bogaerts, A.
	Title	Investigation of O atom kinetics in O₂plasma and its afterglow			Type	A1 Journal Article
	Year	2024	Publication	Plasma Sources Science and Technology	Abbreviated Journal	Plasma Sources Sci. Technol.
	Volume	33	Issue	4	Pages	045017
	Keywords	A1 Journal Article; oxygen plasma, pseudo-1D plug-flow kinetic model, O atoms, low-pressure validation, atmospheric pressure microwave torch; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	We have developed a comprehensive kinetic model to study the O atom kinetics in an O<sub>2</sub>plasma and its afterglow. By adopting a pseudo-1D plug-flow formalism within the kinetic model, our aim is to assess how far the O atoms travel in the plasma afterglow, evaluating its potential as a source of O atoms for post-plasma gas conversion applications. Since we could not find experimental data for pure O<sub>2</sub>plasma at atmospheric pressure, we first validated our model at low pressure (1–10 Torr) where very good experimental data are available. Good agreement between our model and experiments was achieved for the reduced electric field, gas temperature and the densities of the dominant neutral species, i.e. O<sub>2</sub>(a), O<sub>2</sub>(b) and O. Subsequently, we confirmed that the chemistry set is consistent with thermodynamic equilibrium calculations at atmospheric pressure. Finally, we investigated the O atom densities in the O<sub>2</sub>plasma and its afterglow, for which we considered a microwave O<sub>2</sub>plasma torch, operating at a pressure between 0.1 and 1 atm, for a flow rate of 20 slm and an specific energy input of 1656 kJ mol<sup>−1</sup>. Our results show that for both pressure conditions, a high dissociation degree of ca. 92% is reached within the discharge. However, the O atoms travel much further in the plasma afterglow for<italic>p</italic>= 0.1 atm (9.7 cm) than for<italic>p</italic>= 1 atm (1.4 cm), attributed to the longer lifetime (3.8 ms at 0.1 atm vs 1.8 ms at 1 atm) resulting from slower three-body recombination kinetics, as well as a higher volumetric flow rate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001209453500001	Publication Date	2024-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.8	Times cited		Open Access
	Notes	This research was supported by the Horizon Europe Framework Program ‘Research and Innovation Actions’ (RIA), Project CANMILK (Grant No. 101069491).			Approved	Most recent IF: 3.8; 2024 IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:205920			Serial	9125
Permanent link to this record



	Author	Rezaei, M.; Ghasemitarei, M.; Razzokov, J.; Yusupov, M.; Ghorbanalilu, M.; Ejtehadi, M.R.
	Title	In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel			Type	A1 Journal article
	Year	2024	Publication	Archives of biochemistry and biophysics	Abbreviated Journal
	Volume	751	Issue		Pages	109835-109837
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The overexpression of voltage dependent anion channels (VDACs), particularly VDAC1, in cancer cells compared to normal cells, plays a crucial role in cancer cell metabolism, apoptosis regulation, and energy homeostasis. In this study, we used molecular dynamics (MD) simulations to investigate the effect of a low level of VDAC1 oxidation (induced e.g., by cold atmospheric plasma (CAP)) on the pyruvate (Pyr) uptake by VDAC1. Inhibiting Pyr uptake through VDAC1 can suppress cancer cell proliferation. Our primary target was to study the translocation of Pyr across the native and oxidized forms of hVDAC1, the human VDAC1. Specifically, we employed MD simulations to analyze the hVDAC1 structure by modifying certain cysteine residues to cysteic acids and methionine residues to methionine sulfoxides, which allowed us to investigate the effect of oxidation. Our results showed that the free energy barrier for Pyr translocation through the native and oxidized channel was approximately 4.3 +/- 0.7 kJ mol-1 and 10.8 +/- 1.8 kJ mol-1, respectively. An increase in barrier results in a decrease in rate of Pyr permeation through the oxidized channel. Thus, our results indicate that low levels of CAP oxidation reduce Pyr translocation, resulting in decreased cancer cell proliferation. Therefore, low levels of oxidation are likely sufficient to treat cancer cells given the inhibition of Pyr uptake.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001127850500001	Publication Date	2023-11-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-9861; 1096-0384	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.9; 2024 IF: 3.165
	Call Number	UA @ admin @ c:irua:202185			Serial	9046
Permanent link to this record



	Author	Poppe, R.; Roth, N.; Neder, R.B.; Palatinus, L.; Iversen, B.B.; Hadermann, J.
	Title	Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data			Type	A1 Journal article
	Year	2024	Publication	IUCrJ	Abbreviated Journal
	Volume	11	Issue	1	Pages	82-91
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Our study compares short-range order parameters refined from the diffuse scattering in single-crystal X-ray and single-crystal electron diffraction data. Nb0.84CoSb was chosen as a reference material. The correlations between neighbouring vacancies and the displacements of Sb and Co atoms were refined from the diffuse scattering using a Monte Carlo refinement in DISCUS. The difference between the Sb and Co displacements refined from the diffuse scattering and the Sb and Co displacements refined from the Bragg reflections in single-crystal X-ray diffraction data is 0.012 (7) angstrom for the refinement on diffuse scattering in single-crystal X-ray diffraction data and 0.03 (2) angstrom for the refinement on the diffuse scattering in single-crystal electron diffraction data. As electron diffraction requires much smaller crystals than X-ray diffraction, this opens up the possibility of refining short-range order parameters in many technologically relevant materials for which no crystals large enough for single-crystal X-ray diffraction are available.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001168018300012	Publication Date	2023-12-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2052-2525	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 3.9; 2024 IF: 5.793
	Call Number	UA @ admin @ c:irua:205513			Serial	9170
Permanent link to this record



	Author	Khan, S.U.; Matshitse, R.; Borah, R.; Nemakal, M.; Moiseeva, E.O.; Dubinina, T.V.; Nyokong, T.; Verbruggen, S.W.; De Wael, K.
	Title	Coupling of phthalocyanines with plasmonic gold nanoparticles by click chemistry for an enhanced singlet oxygen based photoelectrochemical sensing			Type	A1 Journal article
	Year	2024	Publication	ChemElectroChem	Abbreviated Journal
	Volume		Issue		Pages	1-11
	Keywords	A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab); Antwerp engineering, PhotoElectroChemistry & Sensing (A-PECS)
	Abstract	Coupling photosensitizers (PSs) with plasmonic nanoparticles increases the photocatalytic activity of PSs as the localized surface plasmon resonance (LSPR) of plasmonic nanoparticles leads to extreme concentration of light in their vicinity known as the near-field enhancement effect. To realize this in a colloidal phase, efficient conjugation of the PS molecules with the plasmonic nanoparticle surface is critical. In this work, we demonstrate the coupling of phthalocyanine (Pc) molecules with gold nanoparticles (AuNPs) in the colloidal phase via click chemistry. This conjugated Pc-AuNPs colloidal system is shown to enhance the photocatalytic singlet oxygen (1O2) production over non-conjugated Pcs and hence improve the photoelectrochemical detection of phenols. The plasmonic enhancement of the 1O2 generation by Pcs was clearly elucidated by complementary experimental and computational classical electromagnetic models. The dependence of plasmonic enhancement on the spectral position of the excitation laser wavelength and the absorbance of the Pc molecules with respect to the wavelength specific near-field enhancement is clearly demonstrated. A high similar to 8 times enhancement is obtained with green laser (532 nm) at the LSPR due to the maximum near-field enhancement at the resonance wavelength. Zinc phthalocyanine is covalently linked to plasmonic AuNPs via click chemistry to investigate the synergistic effect that boosts the overall activity toward the detection of HQ under visible light illumination. The 1O2 quantum yield of ZnPc improved significantly after conjugating with AuNPs, resulting in enhanced photoelectrochemical activity. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001214481000001	Publication Date	2024-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-0216	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4	Times cited		Open Access
	Notes				Approved	Most recent IF: 4; 2024 IF: 4.136
	Call Number	UA @ admin @ c:irua:205962			Serial	9142
Permanent link to this record



	Author	Gios, E.; Verbruggen, E.; Audet, J.; Burns, R.; Butterbach-Bahl, K.; Espenberg, M.; Fritz, C.; Glatzel, S.; Jurasinski, G.; Larmola, T.; Mander, U.; Nielsen, C.; Rodriguez, A.F.; Scheer, C.; Zak, D.; Silvennoinen, H.M.
	Title	Unraveling microbial processes involved in carbon and nitrogen cycling and greenhouse gas emissions in rewetted peatlands by molecular biology			Type	A1 Journal article
	Year	2024	Publication	Biogeochemistry	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
	Abstract	Restoration of drained peatlands through rewetting has recently emerged as a prevailing strategy to mitigate excessive greenhouse gas emissions and re-establish the vital carbon sequestration capacity of peatlands. Rewetting can help to restore vegetation communities and biodiversity, while still allowing for extensive agricultural management such as paludiculture. Belowground processes governing carbon fluxes and greenhouse gas dynamics are mediated by a complex network of microbial communities and processes. Our understanding of this complexity and its multi-factorial controls in rewetted peatlands is limited. Here, we summarize the research regarding the role of soil microbial communities and functions in driving carbon and nutrient cycling in rewetted peatlands including the use of molecular biology techniques in understanding biogeochemical processes linked to greenhouse gas fluxes. We emphasize that rapidly advancing molecular biology approaches, such as high-throughput sequencing, are powerful tools helping to elucidate the dynamics of key biogeochemical processes when combined with isotope tracing and greenhouse gas measuring techniques. Insights gained from the gathered studies can help inform efficient monitoring practices for rewetted peatlands and the development of climate-smart restoration and management strategies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001185747700001	Publication Date	2024-03-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-2563; 1573-515x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4	Times cited		Open Access
	Notes				Approved	Most recent IF: 4; 2024 IF: 3.428
	Call Number	UA @ admin @ c:irua:204875			Serial	9239
Permanent link to this record



	Author	Koirala, B.; Rasti, B.; Bnoulkacem, Z.; de Lima Ribeiro, A.; Madriz, Y.; Herrmann, E.; Gestels, A.; De Kerf, T.; Lorenz, S.; Fuchs, M.; Janssens, K.; Steenackers, G.; Gloaguen, R.; Scheunders, P.
	Title	A multisensor hyperspectral benchmark dataset for unmixing of intimate mixtures			Type	A1 Journal article
	Year	2024	Publication	IEEE sensors journal	Abbreviated Journal
	Volume	24	Issue	4	Pages	4694-4710
	Keywords	A1 Journal article; Engineering sciences. Technology; Vision lab; Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	Optical hyperspectral cameras capture the spectral reflectance of materials. Since many materials behave as heterogeneous intimate mixtures with which each photon interacts differently, the relationship between spectral reflectance and material composition is very complex. Quantitative validation of spectral unmixing algorithms requires high-quality ground truth fractional abundance data, which are very difficult to obtain. In this work, we generated a comprehensive laboratory ground truth dataset of intimately mixed mineral powders. For this, five clay powders (Kaolin, Roof clay, Red clay, mixed clay, and Calcium hydroxide) were mixed homogeneously to prepare 325 samples of 60 binary, 150 ternary, 100 quaternary, and 15 quinary mixtures. Thirteen different hyperspectral sensors have been used to acquire the reflectance spectra of these mixtures in the visible, near, short, mid, and long-wavelength infrared regions (350-15385) nm. Overlaps in wavelength regions due to the operational ranges of each sensor and variations in acquisition conditions resulted in a large amount of spectral variability. Ground truth composition is given by construction, but to verify that the generated samples are sufficiently homogeneous, XRD and XRF elemental analysis is performed. We believe these data will be beneficial for validating advanced methods for nonlinear unmixing and material composition estimation, including studying spectral variability and training supervised unmixing approaches. The datasets can be downloaded from the following link: https://github.com/VisionlabHyperspectral/Multisensor_datasets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001173599400063	Publication Date	2023-12-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-437x; 1558-1748	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.3	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.3; 2024 IF: 2.512
	Call Number	UA @ admin @ c:irua:203094			Serial	9059
Permanent link to this record



	Author	Peeters, H.; Raes, A.; Verbruggen, S.W.
	Title	Plasmonic photocatalytic coatings with self-cleaning, antibacterial, air and water purifying properties tested according to ISO standards			Type	A1 Journal article
	Year	2024	Publication	Journal of photochemistry and photobiology: A: chemistry	Abbreviated Journal
	Volume	451	Issue		Pages	115529-10
	Keywords	A1 Journal article; Engineering sciences. Technology
	Abstract	ISO 10678:2010, ISO 22197–1 and 2, ISO 27447:2019 and ISO 27448:2009 for the photocatalytic degradation of organic dyes (methylene blue), air pollution (NOx and acetaldehyde), bacteria (E. coli and S. aureus) and solid organic fouling (oleic acid) are performed on plasmon-embedded TiO2 thin films on Borofloat® glass, as well as the commercially available titania-based self-cleaning glass PilkingtonActivTM. These standardised protocols measure the performance for the four main applications of photocatalytic materials: water purification, air purification, antibacterial and self-cleaning activity, respectively. The standards are performed exactly as prescribed to measure the activity under UV irradiation, and also in a slightly adapted manner to measure the performance under simulated solar light or visible light. Performing experiments according to ISO standards, enables an objective comparison amongst samples tested here, as well as with results from literature. This is a major asset compared to the myriad of customised setups used in laboratories worldwide that hinder a fair comparison. We point at the importance of meticulously following the ISO instructions, as we have noticed that multiple published studies adopting the ISO standards too often deviate from these protocols, thereby nullifying the added value of standardized testing. Following the ISO tests to the letter, we have demonstrated the superior performance of a previously developed plasmonic titania coating with fully embedded gold-silver nanoparticles towards all four application areas. Furthermore, our empirical data strongly support the need for a nuanced understanding of standardized testing, to ensure accurate assessment of photocatalytic materials. An examination of the ISO standards used in this work reveals notable drawbacks, including concerns about the reliability of the methylene blue degradation protocol, the issues of HNO3 accumulation in the NOx removal test, and limitations in assessing antibacterial activity and water contact angles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001188107100001	Publication Date	2024-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1010-6030	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.3	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.3; 2024 IF: 2.625
	Call Number	UA @ admin @ c:irua:203203			Serial	9075
Permanent link to this record



	Author	Lelouche, S.N.K.; Lemir, I.; Biglione, C.; Craig, T.; Bals, S.; Horcajada, P.
	Title	AuNP/MIL-88B-NH₂ nanocomposite for the valorization of nitroarene by green catalytic hydrogenation			Type	A1 Journal article
	Year	2024	Publication	Chemistry: a European journal	Abbreviated Journal
	Volume		Issue		Pages	1-10
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The efficiency of a catalytic process is assessed based on conversion, yield, and time effectiveness. However, these parameters are insufficient for evaluating environmentally sustainable research. As the world is urged to shift towards green catalysis, additional factors such as reaction media, raw material availability, sustainability, waste minimization and catalyst biosafety, need to be considered to accurately determine the efficacy and sustainability of the process. By combining the high porosity and versatility of metal organic frameworks (MOFs) and the activity of gold nanoparticles (AuNPs), efficient, cyclable and biosafe composite catalysts can be achieved. Thus, a composite based on AuNPs and the nanometric flexible porous iron(III) aminoterephthalate MIL-88B-NH2 was successfully synthesized and fully characterized. This nanocomposite was tested as catalyst in the reduction of nitroarenes, which were identified as anthropogenic water pollutants, reaching cyclable high conversion rates at short times for different nitroarenes. Both synthesis and catalytic reactions were performed using green conditions, and even further tested in a time-optimizing one-pot synthesis and catalysis experiment. The sustainability and environmental impact of the catalytic conditions were assessed by green metrics. Thus, this study provides an easily implementable synthesis, and efficient catalysis, while minimizing the environmental and health impact of the process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001204094600001	Publication Date	2024-03-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0947-6539	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.3; 2024 IF: 5.317
	Call Number	UA @ admin @ c:irua:205426			Serial	9135
Permanent link to this record



	Author	Bampouli, A.; Goris, Q.; Hussain, M.N.; Louisnard, O.; Stefanidis, G.D.; Van Gerven, T.
	Title	Importance of design and operating parameters in a sonication system for viscous solutions : effects of input power, horn tip diameter and reactor capacity			Type	A1 Journal article
	Year	2024	Publication	Chemical engineering and processing	Abbreviated Journal
	Volume	198	Issue		Pages	109715-12
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	This study investigates the distribution of ultrasound (US) energy in a batch system for solutions with viscosity ranging from 1 to approximately 3000 mPas. Sonication was performed using horn type configurations operating at 20-30 kHz and rated power capacity of 50 or 200 W. Two different tip diameters (3 or 7 mm) and two insertion depths (35 or 25 mm) within vessels of different sizes ( approximate to 60 or 130 ml) were utilized. Additionally, a special conical tip design was employed. For each experimental setup, the calorimetric efficiency was estimated, the cavitationally active regions were visualized using the sonochemiluminescence (SCL) method and bubble cluster formation inside the vessel was macroscopically observed using a high speed camera (HSC). In the viscosity range tested, the calorimetry results showed that the efficiency and continuous operation of the device depend on both the rated power and the horn tip diameter. The ratio between electrical and calorimetric power input remained consistently around 40 to 50% across the different configurations for water, but for the 123.2 mPas solution exhibited significant variation ranging from 40 to 85%. Moreover, the power density in the smaller reactor was found to be nearly double compared to the larger one. The SCL analysis showed multiple cavitationally active zones in all setups, and the zones intensity decreased considerably with increase of the solutions viscosity. The results for the cone tip were not conclusive, but can be used as the basis for further investigation. The current research highlights the importance of thoroughly understanding the impact of each design parameter, and of establishing characterization methodologies to assist in the future development of scaled-up, commercial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001218630800001	Publication Date	2024-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0255-2701	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.3	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.3; 2024 IF: 2.234
	Call Number	UA @ admin @ c:irua:206003			Serial	9154
Permanent link to this record



	Author	Broos, W.; Wittner, N.; Dries, J.; Vlaeminck, S.E.; Gunde-Cimerman, N.; Cornet, I.
	Title	Rhodotorula kratochvilovae outperforms Cutaneotrichosporon oleaginosum in the valorisation of lignocellulosic wastewater to microbial oil			Type	A1 Journal article
	Year	2024	Publication	Process biochemistry (1991)	Abbreviated Journal
	Volume	137	Issue		Pages	229-238
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE)
	Abstract	Rhodotorula kratochvilovae has shown to be a promising species for microbial oil production from lignin-derived compounds. Yet, information on R. kratochvilovae’s detoxification and microbial oil production is scarce. This study investigated the growth and microbial oil production on the phenolic-containing effluent from poplar steam explosion and its detoxification with five R. kratochvilovae strains (EXF11626, EXF9590, EXF7516, EXF3697, EXF3471) and compared them with Cutaneotrichosporon oleaginosum. The R. kratochvilovae strains reached a maximum growth rate up to four times higher than C. oleaginosum. Furthermore, all R. kratochvilovae strains generally degraded phenolics more rapidly and to a larger extent than C. oleaginosum. However, the diluted substrate limited the lipid production by all strains as the maximum lipid content and titre were 10.5% CDW and 0.40 g/L, respectively. Therefore, future work should focus on increasing lipid production by using advanced fermentation strategies and stimulating the enzyme excretion by the yeasts for complex substrate breakdown.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-5113	ISBN		Additional Links	UA library record
	Impact Factor	4.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.4; 2024 IF: 2.497
	Call Number	UA @ admin @ c:irua:202365			Serial	9087
Permanent link to this record



	Author	Vermeulen, B.B.; Monteiro, M.G.; Giuliano, D.; Sorée, B.; Couet, S.; Temst, K.; Nguyen, V.D.
	Title	Magnetization-switching dynamics driven by chiral coupling			Type	A1 Journal article
	Year	2024	Publication	Physical review applied	Abbreviated Journal
	Volume	21	Issue	2	Pages	024050-11
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The Dzyaloshinskii-Moriya interaction (DMI) is known to play a central role in stabilizing chiral spin textures such as skyrmions and domain walls (DWs). Electrical manipulation of DW and skyrmion motion offers possibilities for next-generation, scalable and energy-efficient spintronic devices. However, achieving the full potential of these nanoscale devices requires overcoming several challenges, including reliable electrical write and read techniques for these magnetic objects, and addressing pinning and Joule-heating concerns. Here, through micromagnetic simulations and analytical modeling, we show that DMI can directly induce magnetization switching of a nanomagnet with perpendicular magnetic anisotropy (PMA). We find that the switching is driven by the interplay between the DMI-induced magnetic frustration and the PMA. By introducing magnetic tunnel junctions to electrically access and control the magnetization direction of the PMA nanomagnet, we first show the potential of this concept to enable high-density fieldfree spin-orbit torque magnetic random-access memory. Ultimately, we demonstrate that it offers a way of transferring and processing spin information for logic operation without relying on current-driven DW or skyrmion motion.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001187487900001	Publication Date	2024-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.6	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.6; 2024 IF: 4.808
	Call Number	UA @ admin @ c:irua:205518			Serial	9157
Permanent link to this record



	Author	Meng, S.; Li, S.; Sun, S.; Bogaerts, A.; Liu, Y.; Yi, Y.
	Title	NH3 decomposition for H2 production by thermal and plasma catalysis using bimetallic catalysts			Type	A1 Journal article
	Year	2024	Publication	Chemical engineering science	Abbreviated Journal	Chemical Engineering Science
	Volume	283	Issue		Pages	119449
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma catalysis has emerged as a promising approach for driving thermodynamically unfavorable chemical reactions. Nevertheless, comprehending the mechanisms involved remains a challenge, leading to uncertainty about whether the optimal catalyst in plasma catalysis aligns with that in thermal catalysis. In this research, we explore this question by studying monometallic catalysts (Fe, Co, Ni and Mo) and bimetallic catalysts (Fe-Co, Mo- Co, Fe-Ni and Mo-Ni) in both thermal catalytic and plasma catalytic NH3 decomposition. Our findings reveal that the Fe-Co bimetallic catalyst exhibits the highest activity in thermal catalysis, the Fe-Ni bimetallic catalyst outperforms others in plasma catalysis, indicating a discrepancy between the optimal catalysts for the two catalytic modes in NH3 decomposition. Comprehensive catalyst characterization, kinetic analysis, temperature program surface reaction experiments and plasma diagnosis are employed to discuss the key factors influencing NH3 decomposition performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001105312500001	Publication Date	2023-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0009-2509	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.7	Times cited		Open Access	Not_Open_Access
	Notes	Universiteit Antwerpen, 32249 ; National Natural Science Foundation of China, 21503032 ; PetroChina Innovation Foundation, 2018D-5007-0501 ;			Approved	Most recent IF: 4.7; 2024 IF: 2.895
	Call Number	PLASMANT @ plasmant @c:irua:201009			Serial	8967
Permanent link to this record



	Author	Pastorelli, G.; Miranda, A.S.O.; Avranovich Clerici, E.; d'Imporzano, P.; Hansen, B.V.; Janssens, K.; Davies, G.R.; Borring, N.
	Title	Darkening of lead white in old master drawings and historic prints : a multi-analytical investigation			Type	A1 Journal article
	Year	2024	Publication	Microchemical journal	Abbreviated Journal
	Volume	199	Issue		Pages	109912-10
	Keywords	A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	Old master drawings and historic prints often feature white highlights, which are typically painted using lead white, one of the most widely used historical white pigments. However, it has been observed that many of these highlights discolour over time, becoming dark brown or black due to unclear degradation processes. This phenomenon not only misrepresents the original artefacts, threatening their suitability for public display, but also diminishes their longevity. To ensure their preservation, it is essential to determine why some lead white highlights in these museum objects retain their light tones while others are prone to darkening. The objective of this study was to identify the relationships between the composition, provenance, and production methods of lead white pigments, and their role in the discolouration observed on drawings, lithographs and early photographs. Selected samples and artefacts were examined using a range of analytical techniques, namely X-ray fluorescence spectroscopy (XRF), X-ray powder diffraction (XRPD), and lead isotope analysis. While XRF analyses confirmed the presence of lead as the primary element in the majority of the highlights, XRPD measurements identified a variety of lead compounds such as the carbonates cerussite and hydrocerussite alongside galena-a black crystalline sulfide-and lead sulfates. Additionally, isotope analyses classified the lead raw materials into five main groups. Through these measurements, the examined lead white pigments were categorised based on their compositional properties in relation to the raw materials used, as well as their geographical and temporal origin. A significant finding is that lead white pigments from different production periods, spanning from older to more modern, may be characterised by varying proneness to discolouration irrespective of their provenance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001166502200001	Publication Date	2024-01-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-265x; 0026-265x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.8	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.8; 2024 IF: 3.034
	Call Number	UA @ admin @ c:irua:205450			Serial	9197
Permanent link to this record



	Author	Pankratov, D.; Hidalgo Martinez, S.; Karman, C.; Gerzhik, A.; Gomila, G.; Trashin, S.; Boschker, H.T.S.; Geelhoed, J.S.; Mayer, D.; De Wael, K.; Meysman, F.J.R.
	Title	The organo-metal-like nature of long-range conduction in cable bacteria			Type	A1 Journal article
	Year	2024	Publication	Bioelectrochemistry: an international journal devoted to electrochemical aspects of biology and biological aspects of electrochemistry	Abbreviated Journal
	Volume	157	Issue		Pages	108675-10
	Keywords	A1 Journal article
	Abstract	Cable bacteria are filamentous, multicellular microorganisms that display an exceptional form of biological electron transport across centimeter-scale distances. Currents are guided through a network of nickel-containing protein fibers within the cell envelope. Still, the mechanism of long-range conduction remains unresolved. Here, we characterize the conductance of the fiber network under dry and wet, physiologically relevant, conditions. Our data reveal that the fiber conductivity is high (median value: 27 S cm−1; range: 2 to 564 S cm−1), does not show any redox signature, has a low thermal activation energy (Ea = 69 ± 23 meV), and is not affected by humidity or the presence of ions. These features set the nickel-based conduction mechanism in cable bacteria apart from other known forms of biological electron transport. As such, conduction resembles that of an organic semi-metal with a high charge carrier density. Our observation that biochemistry can synthesize an organo-metal-like structure opens the way for novel bio-based electronic technologies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-02-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1567-5394	ISBN		Additional Links	UA library record
	Impact Factor	5	Times cited		Open Access
	Notes				Approved	Most recent IF: 5; 2024 IF: 3.346
	Call Number	UA @ admin @ c:irua:205117			Serial	9215
Permanent link to this record



	Author	Thiruvottriyur Shanmugam, S.; Campos, R.; Trashin, S.; Daems, E.; Carneiro, D.; Fraga, A.; Ribeiro, R.; De Wael, K.
	Title	Singlet oxygen-based photoelectrochemical detection of miRNAs in prostate cancer patients’ plasma : a novel diagnostic tool for liquid biopsy			Type	A1 Journal article
	Year	2024	Publication	Bioelectrochemistry: an international journal devoted to electrochemical aspects of biology and biological aspects of electrochemistry	Abbreviated Journal
	Volume	158	Issue		Pages	108698-108699
	Keywords	A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Dysregulation of miRNA expression occurs in many cancers, making miRNAs useful in cancer diagnosis and therapeutic guidance. In a clinical context using methods such as polymerase chain reaction (PCR), the limited amount of miRNAs in circulation often limits their quantification. Here, we present a PCR-free and sensitive singlet oxygen (1O2)-based strategy for the detection and quantification of miRNAs in untreated human plasma from patients diagnosed with prostate cancer. A target miRNA is specifically captured by functionalised magnetic beads and a detection oligonucleotide probe in a sandwich-like format. The formed complex is concentrated at the sensor surface via magnetic beads, providing an interface for the photoinduced redox signal amplification. The detection oligonucleotide probe bears a molecular photosensitiser, which produces 1O2 upon illumination, oxidising a redox reporter and creating a redox cycling loop, allowing quantification of pM level miRNA in diluted human plasma within minutes after hybridisation and without target amplification.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-04-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1567-5394	ISBN		Additional Links	UA library record
	Impact Factor	5	Times cited		Open Access
	Notes				Approved	Most recent IF: 5; 2024 IF: 3.346
	Call Number	UA @ admin @ c:irua:205281			Serial	9229
Permanent link to this record



	Author	Yorulmaz, U.; Šabani, D.; Sevik, C.; Milošević, M.V.
	Title	Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes			Type	A1 Journal article
	Year	2024	Publication	2D materials	Abbreviated Journal
	Volume	11	Issue	3	Pages	035013-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001208053200001	Publication Date	2024-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.5	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.5; 2024 IF: 6.937
	Call Number	UA @ admin @ c:irua:205464			Serial	9153
Permanent link to this record



	Author	Gerrits, N.; Jackson, B.; Bogaerts, A.
	Title	Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces			Type	A1 Journal Article
	Year	2024	Publication	The Journal of Physical Chemistry Letters	Abbreviated Journal	J. Phys. Chem. Lett.
	Volume	15	Issue	9	Pages	2566-2572
	Keywords	A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	Molecular dynamics simulations are essential for a better understanding of dissociative chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous and plasma catalysis. The workhorse quasi-classical trajectory approach ubiquitous in molecular dynamics is able to accurately predict reactivity only for high translational and low vibrational energies. In contrast, catalytically relevant conditions generally involve low translational and elevated vibrational energies. Existing quantum dynamics approaches are intractable or approximate as a result of the large number of degrees of freedom present in molecule−metal surface reactions. Here, we extend a ring polymer molecular dynamics approach to fully include, for the first time, the degrees of freedom of a moving metal surface. With this approach, experimental sticking probabilities for the dissociative chemisorption of methane on Pt(111) are reproduced for a large range of translational and vibrational energies by including nuclear quantum effects and employing full-dimensional simulations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001177959900001	Publication Date	2024-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.7	Times cited		Open Access
	Notes	Nick Gerrits has been financially supported through a Dutch Research Council (NWO) Rubicon grant (019.202EN.012). The computational resources and services used in this work were provided by the high performance computing (HPC) core facility CalcUA of the Universiteit Antwerpen and the Flemish Supercomputer Center (VSC) funded by the Research Foundation−Flanders (FWO) and the Flemish Government. The authors thank Mark Somers for useful discussions.			Approved	Most recent IF: 5.7; 2024 IF: 9.353
	Call Number	PLASMANT @ plasmant @c:irua:204818			Serial	9114
Permanent link to this record



	Author	Joy, R.M.; Pobedinskas, P.; Bourgeois, E.; Chakraborty, T.; Goerlitz, J.; Herrmann, D.; Noel, C.; Heupel, J.; Jannis, D.; Gauquelin, N.; D'Haen, J.; Verbeeck, J.; Popov, C.; Houssiau, L.; Becher, C.; Nesladek, M.; Haenen, K.
	Title	Photoluminescence of germanium-vacancy centers in nanocrystalline diamond films : implications for quantum sensing applications			Type	A1 Journal article
	Year	2024	Publication	ACS applied nano materials	Abbreviated Journal
	Volume	7	Issue	4	Pages	3873-3884
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Point defects in diamond, promising candidates for nanoscale pressure- and temperature-sensing applications, are potentially scalable in polycrystalline diamond fabricated using the microwave plasma-enhanced chemical vapor deposition (MW PE CVD) technique. However, this approach introduces residual stress in the diamond films, leading to variations in the characteristic zero phonon line (ZPL) of the point defect in diamond. Here, we report the effect of residual stress on germanium-vacancy (GeV) centers in MW PE CVD nanocrystalline diamond (NCD) films fabricated using single crystal Ge as the substrate and solid dopant source. GeV ensemble formation indicated by the zero phonon line (ZPL) at similar to 602 nm is confirmed by room temperature (RT) photoluminescence (PL) measurements. PL mapping results show spatial nonuniformity in GeV formation along with other defects, including silicon-vacancy centers in the diamond films. The residual stress in NCD results in shifts in the PL peak positions. By estimating a stress shift coefficient of (2.9 +/- 0.9) nm/GPa, the GeV PL peak position in the NCD film is determined to be between 598.7 and 603.2 nm. A larger ground state splitting due to the strain on a GeV-incorporated NCD pillar at a low temperature (10 K) is also reported. We also report the observation of intense ZPLs at RT that in some cases could be related to low Ge concentration and the surrounding crystalline environment. In addition, we also observe thicker microcrystalline diamond (MCD) films delaminate from the Ge substrate due to film residual stress and graphitic phase at the diamond/Ge substrate interface (confirmed by electron energy loss spectroscopy). Using this approach, a free-standing color center incorporated MCD film with dimensions up to 1 x 1 cm(2) is fabricated. Qualitative analysis using time-of-flight secondary ion mass spectroscopy reveals the presence of impurities, including Ge and silicon, in the MCD film. Our experimental results will provide insights into the scalability of GeV fabrication using the MW PE CVD technique and effectively implement NCD-based nanoscale-sensing applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001164609600001	Publication Date	2024-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0970	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.9; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:204826			Serial	9164
Permanent link to this record



	Author	Clavel, J.; Lembrechts, J.; Lenoir, J.; Haider, S.; McDougall, K.; Nunez, M.A.; Alexander, J.; Barros, A.; Milbau, A.; Seipel, T.; Pauchard, A.; Fuentes-Lillo, E.; Backes, A.R.; Dar, P.; Reshi, Z.A.; Aleksanyan, A.; Zong, S.; Sierra, J.R.A.; Aschero, V.; Verbruggen, E.; Nijs, I.
	Title	Roadside disturbance promotes plant communities with arbuscular mycorrhizal associations in mountain regions worldwide			Type	A1 Journal article
	Year	2024	Publication	Ecography	Abbreviated Journal
	Volume		Issue		Pages	e07051-14
	Keywords	A1 Journal article; Plant and Ecosystems (PLECO) – Ecology in a time of change
	Abstract	We assessed the impact of road disturbances on the dominant mycorrhizal types in ecosystems at the global level and how this mechanism can potentially lead to lasting plant community changes. We used a database of coordinated plant community surveys following mountain roads from 894 plots in 11 mountain regions across the globe in combination with an existing database of mycorrhizal-plant associations in order to approximate the relative abundance of mycorrhizal types in natural and disturbed environments. Our findings show that roadside disturbance promotes the cover of plants associated with arbuscular mycorrhizal (AM) fungi. This effect is especially strong in colder mountain environments and in mountain regions where plant communities are dominated by ectomycorrhizal (EcM) or ericoid-mycorrhizal (ErM) associations. Furthermore, non-native plant species, which we confirmed to be mostly AM plants, are more successful in environments dominated by AM associations. These biogeographical patterns suggest that changes in mycorrhizal types could be a crucial factor in the worldwide impact of anthropogenic disturbances on mountain ecosystems. Indeed, roadsides foster AM-dominated systems, where AM-fungi might aid AM-associated plant species while potentially reducing the biotic resistance against invasive non-native species, often also associated with AM networks. Restoration efforts in mountain ecosystems will have to contend with changes in the fundamental make-up of EcM- and ErM plant communities induced by roadside disturbance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001198654900001	Publication Date	2024-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0906-7590	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 5.9; 2024 IF: 4.902
	Call Number	UA @ admin @ c:irua:205605			Serial	9224
Permanent link to this record



	Author	Faraji, F.; Neyts, E.C.; Milošević, M.V.; Peeters, F.M.
	Title	Comment on “Misinterpretation of the Shuttleworth equation”			Type	A1 Journal Article
	Year	2024	Publication	Scripta Materialia	Abbreviated Journal	Scripta Materialia
	Volume	250	Issue		Pages	116186
	Keywords	A1 Journal Article; CMT
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-05-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462	ISBN		Additional Links
	Impact Factor	6	Times cited		Open Access
	Notes	Research Foundation Flanders;			Approved	Most recent IF: 6; 2024 IF: 3.747
	Call Number	UA @ lucian @ CMT			Serial	9116
Permanent link to this record



	Author	Ignatova, K.; Vlasov, E.; Seddon, S.D.; Gauquelin, N.; Verbeeck, J.; Wermeille, D.; Bals, S.; Hase, T.P.A.; Arnalds, U.B.
	Title	Phase coexistence induced surface roughness in V2O3/Ni magnetic heterostructures			Type	A1 Journal Article
	Year	2024	Publication	APL Materials	Abbreviated Journal
	Volume	12	Issue	4	Pages
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	We present an investigation of the microstructure changes in V2O3 as it goes through its inherent structural phase transition. Using V2O3 films with a well-defined crystal structure deposited by reactive magnetron sputtering on r-plane Al2O3 substrates, we study the phase coexistence region and its impact on the surface roughness of the films and the magnetic properties of overlying Ni magnetic layers in V2O3/Ni hybrid magnetic heterostructures. The simultaneous presence of two phases in V2O3 during its structural phase transition was identified with high resolution x-ray diffraction and led to an increase in surface roughness observed using x-ray reflectivity. The roughness reaches its maximum at the midpoint of the transition. In V2O3/Ni hybrid heterostructures, we find a concomitant increase in the coercivity of the magnetic layer correlated with the increased roughness of the V2O3 surface. The chemical homogeneity of the V2O3 is confirmed through transmission electron microscopy analysis. High-angle annular dark field imaging and electron energy loss spectroscopy reveal an atomically flat interface between Al2O3 and V2O3, as well as a sharp interface between V2O3 and Ni.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001202661800003	Publication Date	2024-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-532X	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.1	Times cited		Open Access
	Notes	This work was supported by the funding from the University of Iceland Research Fund, the Icelandic Research Fund Grant No. 207111. Instrumentation funding from the Icelandic Infrastructure Fund is acknowledged. This work was based on experiments per- formed at the BM28 (XMaS) beamline at the European Synchrotron Radiation Facility, Grenoble, France. XMaS is a National Research Facility funded by the UK EPSRC and managed by the Universi- ties of Liverpool and Warwick. This project has received funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 823717—ESTEEM3.			Approved	Most recent IF: 6.1; 2024 IF: 4.335
	Call Number	EMAT @ emat @c:irua:205569			Serial	9120
Permanent link to this record



	Author	Leinders, G.; Grendal, O.G.; Arts, I.; Bes, R.; Prozheev, I.; Orlat, S.; Fitch, A.; Kvashnina, K.; Verwerft, M.
	Title	Refinement of the uranium dispersion corrections from anomalous diffraction			Type	A1 Journal Article
	Year	2024	Publication	Journal of Applied Crystallography	Abbreviated Journal	J Appl Cryst
	Volume	57	Issue	2	Pages	284-295
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	The evolution of the uranium chemical state in uranium compounds, principally in the oxides, is of concern in the context of nuclear fuel degradation under storage and repository conditions, and in accident scenarios. The U–O system shows complicated phase relations between single-valence uranium dioxide (UO<sub>2</sub>) and different mixed-valence compounds (<italic>e.g.</italic>U<sub>4</sub>O<sub>9</sub>, U<sub>3</sub>O<sub>7</sub>and U<sub>3</sub>O<sub>8</sub>). To try resolving the electronic structure associated with unique atomic positions, a combined application of diffraction and spectroscopic techniques, such as diffraction anomalous fine structure (DAFS), can be considered. Reported here is the application of two newly developed routines for assessing a DAFS data set, with the aim of refining the uranium X-ray dispersion corrections. High-resolution anomalous diffraction data were acquired from polycrystalline powder samples of UO<sub>2</sub>(containing tetravalent uranium) and potassium uranate (KUO<sub>3</sub>, containing pentavalent uranium) using synchrotron radiation in the vicinity of the U<italic>L</italic><sub>3</sub>edge (17.17 keV). Both routines are based on an iterative refinement of the dispersion corrections, but they differ in either using the intensity of a selection of reflections or doing a full-pattern (Rietveld method) refinement. The uranium dispersion corrections obtained using either method are in excellent agreement with each other, and they show in great detail the chemical shifts and differences in fine structure expected for tetravalent and pentavalent uranium. This approach may open new possibilities for the assessment of other, more complicated, materials such as mixed-valence compounds. Additionally, the DAFS methodology can offer a significant resource optimization because each data set contains both structural (diffraction) and chemical (spectroscopy) information, which can avoid the requirement to use multiple experimental stations at synchrotron sources.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001208800100008	Publication Date	2024-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1600-5767	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.1	Times cited		Open Access
	Notes	FPS Economy, SF-CORMOD;			Approved	Most recent IF: 6.1; 2024 IF: 2.495
	Call Number	EMAT @ emat @c:irua:206011			Serial	9127
Permanent link to this record



	Author	Deleu, N.; Hillen, M.; Steenackers, G.; Borms, G.; Janssens, K.; Van der Stighelen, K.; Van der Snickt, G.
	Title	Combined macro X-ray fluorescence (MA-XRF) and pulse phase thermography (PPT) imaging for the technical study of panel paintings			Type	A1 Journal article
	Year	2024	Publication	Talanta : the international journal of pure and applied analytical chemistry	Abbreviated Journal
	Volume	270	Issue		Pages	125533-11
	Keywords	A1 Journal article; Art; Antwerp Cultural Heritage Sciences (ARCHES); Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	Museum staff usually relies on a proven combination of X-ray radiography (XRR) and infrared reflectography (IRR) to study paintings in a non-destructive manner. In the last decades, however, the research toolbox of heritage scientists has expanded considerably, with a prime example being macro X-ray fluorescence (MA-XRF), producing element-specific images. The goal of this article is to illustrate the added value of augmenting MA-XRF with pulse phase thermography (PPT), a variant of active infrared thermographic imaging (IRT), which is an innovative diagnostic method that is able to reveal variations between or in materials, based on a different response to minor fluctuations in temperature when irradiated with optical radiation. By examining three 16thand 17th-century panel paintings we assess the extent in which combined MA-XRF and PPT contributes to a better understanding of two commonly encountered interventions to panel paintings: (a) Anstuckungen (enlargement of the panel) or (b) substitutions (replacement of part of the panel). Yielding information from different depths of the painting, these two techniques proved highly complementary with IRR and XRR, expanding the understanding of the build-up, genesis, and material history of the paintings. While MA-XRF documented the interventions to the wooden substrate indirectly by revealing variations in painting materials, paint handling and/ or layer sequence between the original part and the extended or replaced planks, PPT proved beneficial for the study of the wooden support itself, by providing a clear image of the wood structure quasi-free of distortion by the superimposed paint or cradling. XRR, on the other hand, revealed other features from the wood structure, not visible with PPT, and allowed looking through the wooden panels, revealing e.g. the dowels used for joining the planks. Additionally, IRR visualised dissimilarities in the underdrawings. In this way, the results indicate that PPT has the potential to become an acknowledged add-on to the expanding set of imaging methods for paintings, especially when used in combination with MA-XRF, IRR and XRR.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001144098200001	Publication Date	2023-12-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-9140; 1873-3573	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 6.1; 2024 IF: 4.162
	Call Number	UA @ admin @ c:irua:203764			Serial	9193
Permanent link to this record



	Author	Ozdemir, I.; Arkin, H.; Milošević, M.V.; V. Barth, J.; Aktuerk, E.
	Title	Exploring the adsorption mechanisms of neurotransmitter and amino acid on Ti3C2-MXene monolayer : insights from DFT calculations			Type	A1 Journal article
	Year	2024	Publication	Surfaces and interfaces	Abbreviated Journal
	Volume	46	Issue		Pages	104169-9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between Ti3C2-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized Ti3C2 monolayer. We found that DA and Ser molecules bind to the Ti3C2 surface with adsorption energies of -2.244 eV and -3.960 eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the Ti3C2-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with Ti3C2 monolayers featuring surface -termination with OH functional group, and Ti -vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097 eV and -0.330 eV for DA and Ser, respectively. Adsorption energies on the Ti -vacancy surface, on the other hand, are calculated to be -3.584 eV and -3.856 eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on Ti3C2-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on Ti3C2-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001206950300001	Publication Date	2024-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2468-0230	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.2	Times cited		Open Access
	Notes				Approved	Most recent IF: 6.2; 2024 IF: NA
	Call Number	UA @ admin @ c:irua:205977			Serial	9150
Permanent link to this record