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“Spin polarization in monolayer MoS₂, in the presence of proximity-induced interactions”. Zhao XN, Xu W, Xiao YM, Van Duppen B, International Journal Of Modern Physics C 31, 2050143 (2020). http://doi.org/10.1142/S0129183120501430
Abstract: When monolayer (ML) MoS2 is placed on a substrate, the proximity-induced interactions such as the Rashba spin-orbit coupling (RSOC) and exchange interaction (EI) can be introduced. Thus, the electronic system can behave like a spintronic device. In this study, we present a theoretical study on how the presence of the RSCO and EI can lead to the band splitting, the lifting of the valley degeneracy and to the spin polarization in n- and p-type ML MoS2. We find that the maxima of the in-plane spin orientation in the conduction and valence bands in ML MoS2 depend on the Rashba parameter and the effective Zeeman field factor. At a fixed Rashba parameter, the minima of the split conduction band and the maxima of the split valence band along with the spin polarization in ML MoS2 can be tuned effectively by varying the effective Zeeman field factor. On the basis that the EI can be induced by placing the ML MoS2 on a ferromagnetic substrate or by magnetic doping in ML MoS2, we predict that the interesting spintronic effects can be observed in n- and p-type ML MoS2. This work can be helpful to gain an in-depth understanding of the basic physical properties of ML MoS2 for application in advanced electronic and optoelectronic devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.9
DOI: 10.1142/S0129183120501430
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“Atomic resolution electron tomography: a dream?”.van Dyck D, Van Aert S, Croitoru M, International journal of materials research 97, 872 (2006). http://doi.org/10.3139/146.101314
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Vision lab
Impact Factor: 0.681
Times cited: 6
DOI: 10.3139/146.101314
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“Mixed (Sr1-xCax)33Bi24Al48O141 fullerenoids: the defect structure analysed by (S)TEM techniques”. Lebedev OI, Bals S, Van Tendeloo G, Snoeck GE, Retoux R, Boudin S, Hervieu M, International journal of materials research 97, 978 (2006). http://doi.org/10.3139/146.101328
Abstract: (Sr1-xCax)(33)Bi-24,partial derivative Al48O141+3 partial derivative/2 fullerenoid solid solutions have been synthesized and the effect of partial substitution of Sr by Ca has been characterized by (scanning) transmission electron microscopy, applying different imaging methods. Most of the defects commonly observed in face centered cubic compounds, have also been observed in (Sr1-xCax)(33)Bi24-partial derivative Al48O141+3 partial derivative/2. Based on purely geometrical and topological models, structural presentations for the coherent twin boundaries and stacking faults have been constructed on the basis of complex spherical “Al84O210” units. The results are compared to defects observed in the crystallite fullerite C-60.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.681
Times cited: 1
DOI: 10.3139/146.101328
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“The development of a payment regime for deep sea mining activities in the area through stakeholder participation”. Van Nijen K, Van Passel S, Brown CG, Lodge MW, Segerson K, Squires D, International Journal Of Marine And Coastal Law 34, 571 (2019). http://doi.org/10.1163/15718085-13441100
Abstract: In July 2015, the Council of the International Seabed Authority (ISA) adopted seven priority deliverables for the development of the exploitation code. The first priority was the development of a zero draft of the exploitation regulations. This article focusses on the second priority deliverable, namely the development of a payment mechanism for exploitation activities, following detailed financial and economic models based on proposed business plans. Between 2015 and 2017, five workshops have been organised with 196 active participants from 34 countries. The results so far are synthesised, drawing upon the outcome of these workshops, ISA technical papers, and the scholarly literature.
Keywords: A1 Journal article; Economics; Law; Engineering Management (ENM)
Impact Factor: 0.362
DOI: 10.1163/15718085-13441100
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“A critical view on social performance assessment at company level : social life cycle analysis of an algae case”. Rafiaani P, Kuppens T, Thomassen G, Van Dael M, Azadi H, Lebailly P, Van Passel S, International Journal Of Life Cycle Assessment (2020). http://doi.org/10.1007/S11367-019-01702-X
Abstract: Purpose Social indicators are not easy to be quantitatively analyzed, although at the local scale, the social impacts might be relevant and important. Using the existing approaches for both quantitative and semi-qualitative measurements, this study aims to assess the social impacts of a company working on algae production systems in Belgium through social life cycle analysis (SLCA). By highlighting the opportunities and challenges on the way of applying the existing SLCA approaches at company level, the objective of this study is to contribute to the development of a suitable and clear SLCA approach when a company is considered as the unit of analysis. Methods Based on the list of potential social impact categories suggested by the United Nations Environment Program/Society of Environmental Toxicology and Chemistry (UNEP/SETAC) guidelines (2009) for SLCA, three stakeholder groups (workers, consumers, and local community) and three subcategories associated with each stakeholder group were identified as the most relevant for carbon capture and utilization technologies. Company and sector level data were collected using existing documents and reports, and the data were analyzed and scored using a combined quantitative and semi-quantitative approach to develop a social assessment model for the case study. Results and discussion The company appears to perform well for all the evaluated social indicators except the one related to the subcategory “equal opportunity/discrimination for workers” for which the share of women employed is lower compared with the sector-level data. The results of our assessment were further discussed regarding the challenges and limitations of performing SLCA at the company level. Based on our experience, the validity of the outcomes is significantly influenced by the data availability, the generality of the indicators introduced within the UNEP/SETAC guidelines, and the subjectivity in data collection for the semi-quantitative assessment among others. Conclusions By highlighting the difficulties and challenges of applying the SLCA at the company level, our study provides a starting point for improving the quantitative assessment and monitoring social implications at the company level within a regional foreground in Europe.
Keywords: A1 Journal article; Engineering Management (ENM)
Impact Factor: 4.8
Times cited: 1
DOI: 10.1007/S11367-019-01702-X
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“Structural transformation in fluorinated LaACuGaO5 (A=Ca, Sr) brownmillerites”. Hadermann J, Van Tendeloo G, Abakumov AM, Pavlyuk BP, Rozova MG, Antipov EV, International journal of inorganic materials 2, 493 (2000). http://doi.org/10.1016/S1466-6049(00)00072-6
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 13
DOI: 10.1016/S1466-6049(00)00072-6
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“Effect of structural defects on the hydriding kinetics of nanocrystalline Pd thin films”. Delmelle R, Amin-Ahmadi B, Sinnaeve M, Idrissi H, Pardoen T, Schryvers D, Proost J, International journal of hydrogen energy 40, 7335 (2015). http://doi.org/10.1016/j.ijhydene.2015.04.017
Abstract: While the microstructure of a metal is well-known to affect its equilibrium hydrogen uptake and therefore the hydriding thermodynamics, microstructural effects on the hydriding kinetics are much less documented. Moreover, for thin film systems, such microstructural effects are difficult to separate from the internal stress effect, since most defects generate internal stresses. Such a decoupling has been achieved in this paper for nanocrystalline Pd thin film model systems through the use of a high-resolution, in-situ curvature measurement set-up during Pd deposition, annealing and hydriding. This set-up allowed producing Pd thin films with similar internal stress levels but significantly different microstructures. This was evidenced from detailed defect statistics obtained by transmission electron microscopy, which showed that the densities of grain boundaries, dislocations and twin boundaries have all been lowered by annealing. The same set-up was then used to study the hydriding equilibrium and kinetic behaviour of the resulting films at room temperature. A full quantitative analysis of their hydriding cycles showed that the rate constants of both the adsorption- and absorption-limited kinetic regimes were strongly affected by microstructure. Defect engineering was thereby shown to increase the rate constants for hydrogen adsorption and absorption in Pd by a factor 40 and 30, respectively. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.582
Times cited: 13
DOI: 10.1016/j.ijhydene.2015.04.017
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“Hydride destabilization in core-shell nanoparticles”. Pasquini L, Sacchi M, Brighi M, Boelsma C, Bals S, Perkisas T, Dam B, International journal of hydrogen energy 39, 2115 (2014). http://doi.org/10.1016/j.ijhydene.2013.11.085
Abstract: We present a model that describes the effect of elastic constraint on the thermodynamics of hydrogen absorption and desorption in biphasic core-shell nanoparticles, where the core is a hydride forming metal. In particular, the change of the hydride formation enthalpy and of the equilibrium pressure for the metal/hydride transformation are described as a function of nanoparticles radius, shell thickness, and elastic properties of both core and shell. To test the model, the hydrogen sorption isotherms of Mg-MgO core-shell nanoparticles, synthesized by inert gas condensation, were measured by means of optical hydrogenography. The model's predictions are in good agreement with the experimentally determined plateau pressure of hydrogen absorption. The features that a core-shell systems should exhibit in view of practical hydrogen storage applications are discussed with reference to the model and the experimental results. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.582
Times cited: 32
DOI: 10.1016/j.ijhydene.2013.11.085
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“Influence of N2 concentration in a CH4/N2 dielectric barrier discharge used for CH4 conversion into H2”. Snoeckx R, Setareh M, Aerts R, Simon P, Maghari A, Bogaerts A, International journal of hydrogen energy 38, 16098 (2013). http://doi.org/10.1016/j.ijhydene.2013.09.136
Abstract: We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.582
Times cited: 40
DOI: 10.1016/j.ijhydene.2013.09.136
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“The effect of microstructure on the hydrogenation of Mg/Fe thin film multilayers”. Mooij L, Perkisas T, Palsson G, Schreuders H, Wolff M, Hjorvarsson B, Bals S, Dam B, International journal of hydrogen energy 39, 17092 (2014). http://doi.org/10.1016/j.ijhydene.2014.08.035
Abstract: Nanoconfined magnesium hydride can be simultaneously protected and thermodynamically destabilized when interfaced with materials such as Ti and Fe. We study the hydrogenation of thin layers of Mg (<14 nm) nanoconfined in one dimension within thin film Fe/Mg/Fe/Pd multilayers by the optical technique Hydrogenography. The hydrogenation of nanosized magnesium layers in Fe/Mg/Fe multilayers surprisingly shows the presence of multiple plateau pressures, whose nature is thickness dependent. In contrast, hydrogen desorption occurs via a single plateau which does not depend on the Mg layer thickness. From structural and morphological analyses with X-ray diffraction/reflectometry and cross-section TEM, we find that the Mg layer roughness is large when deposited on Fe and furthermore contains high-angle grain boundaries (GB's). When grown on Ti, the Mg layer roughness is low and no high-angle GB's are detected. From a Ti/Mg/Fe multilayer, in which the Mg layer is flat and has little or no GB's, we conclude that MgH2 is indeed destabilized by the interface with Fe. In this case, both the ab- and desorption plateau pressures are increased by a factor two compared to the hydrogenation of Mg within Ti/Mg/Ti multilayers. We hypothesize that the GB's in the Fe/Mg/Fe multilayer act as diffusion pathways for Pd, which is known to greatly alter the hydrogenation behavior of Mg when the two materials share an interface. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.582
Times cited: 15
DOI: 10.1016/j.ijhydene.2014.08.035
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“Plasma-catalytic ammonia decomposition using a packed-bed dielectric barrier discharge reactor”. Andersen JA, Christensen JM, Østberg M, Bogaerts A, Jensen AD, International Journal Of Hydrogen Energy 47, 32081 (2022). http://doi.org/10.1016/J.IJHYDENE.2022.07.102
Abstract: Plasma-catalytic ammonia decomposition as a method for producing hydrogen was studied in a packed-bed dielectric barrier discharge (DBD) reactor at ambient pressure and a fixed plasma power. The influence of packing the plasma zone with various dielectric materials, typically used as catalyst supports, was examined. At conditions (21 W, 75 Nml/min NH3) where an NH3 conversion of 5% was achieved with plasma alone, an improved decomposition was found when introducing dielectric materials with dielectric constants between 4 and 30. Of the tested materials, MgAl2O4 yielded the highest conversion (15.1%). The particle size (0.3-1.4 mm) of the MgAl2O4 packing was found to have a modest influence on the conversion, which dropped from 15.1% to 12.6% with increasing particle size. Impregnation of MgAl2O4 with different metals was found to decrease the NH3 conversion, with the Ni impregnation still showing an improved conversion (7%) compared to plasma-only. The plasma-assisted ammonia decomposition occurs in the gas phase due to micro-discharges, as evident from a linear correlation between the conversion and the frequency of micro-discharges for both plasma alone and with the various solid packing materials. The primary function of the solid is thus to facilitate the gas phase reaction by assisting the creation of micro-discharges. Lastly, insulation of the reactor to raise the temperature to 230 degrees C in the plasma zone was found to have a negative effect on the conversion, as a change from volume discharges to surface discharges occurred. The study shows that NH3 can be decomposed to provide hydrogen by exposure to a non-thermal plasma, but further developments are needed for it to become an energy efficient technology. (C)2022 The Author(s). Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.2
DOI: 10.1016/J.IJHYDENE.2022.07.102
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“Can endohedral transition metals enhance hydrogen storage in carbon nanotubes?”.Khalilov U, Uljayev U, Mehmonov K, Nematollahi P, Yusupov M, Neyts EC, Neyts EC, International journal of hydrogen energy 55, 640 (2024). http://doi.org/10.1016/J.IJHYDENE.2023.11.195
Abstract: The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions.
Keywords: A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.2
DOI: 10.1016/J.IJHYDENE.2023.11.195
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“Nanostructured materials for solid-state hydrogen storage : a review of the achievement of COST Action MP1103”. Callini E, Aguey-Zinsou KF, Ahuja R, Ares JR, Bals S, Biliškov N, Chakraborty S, Charalambopoulou G, Chaudhary AL, Cuevas F, Dam B, de Jongh P, Dornheim M, Filinchuk Y, Grbović, Novaković, J, Hirscher M, Jensen TR, Jensen PB, Novaković, N, Lai Q, Leardini F, Gattia DM, Pasquini L, Steriotis T, Turner S, Vegge T, Züttel A, Montone A, International journal of hydrogen energy
T2 –, E-MRS Fall Meeting / Symposium C on Hydrogen Storage in Solids -, Materials, Systems and Aplication Trends, SEP 15-18, 2015, Warsaw, POLAND 41, 14404 (2016). http://doi.org/10.1016/j.ijhydene.2016.04.025
Abstract: In the framework of the European Cooperation in Science and Technology (COST) Action MP1103 Nanostructured Materials for Solid-State Hydrogen Storage were synthesized, characterized and modeled. This Action dealt with the state of the art of energy storage and set up a competitive and coordinated network capable to define new and unexplored ways for Solid State Hydrogen Storage by innovative and interdisciplinary research within the European Research Area. An important number of new compounds have been synthesized: metal hydrides, complex hydrides, metal halide ammines and amidoboranes. Tuning the structure from bulk to thin film, nanoparticles and nanoconfined composites improved the hydrogen sorption properties and opened the perspective to new technological applications. Direct imaging of the hydrogenation reactions and in situ measurements under operando conditions have been carried out in these studies. Computational screening methods allowed the prediction of suitable compounds for hydrogen storage and the modeling of the hydrogen sorption reactions on mono-, bi-, and three-dimensional systems. This manuscript presents a review of the main achievements of this Action. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.582
Times cited: 89
DOI: 10.1016/j.ijhydene.2016.04.025
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“Characterization of aerosol-associated lead by DPASV and LAMMA”. Wonders JHAM, Houweling S, de Bont FAJ, van Leeuwen HP, Eeckhaoudt SM, Van Grieken R, International journal of environmental analytical chemistry 56, 193 (1994). http://doi.org/10.1080/03067319408034100
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1080/03067319408034100
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“Trace metal analysis of water containing humic substances by X-ray fluorescence”. Vanderborght BM, Van Grieken RE, International journal of environmental analytical chemistry 5, 221 (1978). http://doi.org/10.1080/03067317808071147
Abstract: Chelation by oxine followed by adsorption on activated carbon results in the efficient collection of many trace metal ions, independent of the trace metal concentration and of high alkali and alkaline earth ion abundances. Preconcentration factors around 10000 are often achieved. When this preconcentration procedure is combined with energy-dispersive X-ray fluorescence, accurate and precise analysis can be carried out, as was proven in several experiments. The technique can also be applied for the determination of divalent ions in natural waters containing up to 10 ppm of humic substances. Trivalent ions can quantitatively be collected from natural water provided suKicient activated carbon is added. Omitting the oxine chelation prior to the activated carbon adsorption step still results in collection of a sometimes important fraction of the trace metal ions from natural waters. This is related to organically bound or colloidal forms of the trace metals.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1080/03067317808071147
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“Ultra-thin window electron probe microanalysis of suspended particles in tributaries of Lake Baikal, Siberia”. Semenov MY, Spolnik Z, Granina L, Van Grieken R, International journal of environmental analytical chemistry 85, 377 (2005). http://doi.org/10.1080/03067310500053944
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1080/03067310500053944
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“An innovative air purification method and neural network algorithm applied to urban streets”. Boumahdi M, El Amrani C, Denys S, International journal of embedded and real-time communication systems 10, 1 (2019). http://doi.org/10.4018/IJERTCS.2019100101
Abstract: In the present work, multiphysics modeling was used to investigate the feasibility of a photocatalysis-based outdoor air purifying solution that could be used in high polluted streets, especially street canyons. The article focuses on the use of a semi-active photocatalysis in the surfaces of the street as a solution to remove anthropogenic pollutants from the air. The solution is based on lamellae arranged horizontally on the wall of the street, coated with a photocatalyst (TiO2), lightened with UV light, with a dimension of 8 cm × 48 cm × 1 m. Fans were used in the system to create airflow. A high purification percentage was obtained. An artificial neural network (ANN) was used to predict the optimal purification method based on previous simulations, to design purification strategies considering the energy cost. The ANN was used to forecast the amount of purified with a feed-forward neural network and a backpropagation algorithm to train the model.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.4018/IJERTCS.2019100101
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“Effect of high-dose N-acetylcysteine on airway geometry, inflammation, and oxidative stress in COPD patients”. de Backer J, Vos W, Van Holsbeke C, Vinchurkar S, Claes R, Parizel PM, de Backer W, International Journal Of Chronic Obstructive Pulmonary Disease 8, 569 (2013). http://doi.org/10.2147/COPD.S49307
Abstract: Background: Previous studies have demonstrated the potential beneficial effect of N-acetylcysteine (NAC) in chronic obstructive pulmonary disease (COPD). However, the required dose and responder phenotype remain unclear. The current study investigated the effect of high-dose NAC on airway geometry, inflammation, and oxidative stress in COPD patients. Novel functional respiratory imaging methods combining multislice computed tomography images and computer-based flow simulations were used with high sensitivity for detecting changes induced by the therapy. Methods: Twelve patients with Global Initiative for Chronic Obstructive Lung Disease stage II COPD were randomized to receive NAC 1800 mg or placebo daily for 3 months and were then crossed over to the alternative treatment for a further 3 months. Results: Significant correlations were found between image-based resistance values and glutathione levels after treatment with NAC (P = 0.011) and glutathione peroxidase at baseline (P = 0.036). Image-based resistance values appeared to be a good predictor for glutathione peroxidase levels after NAC (P = 0.02), changes in glutathione peroxidase levels (P = 0.035), and reduction in lobar functional residual capacity levels (P = 0.00084). In the limited set of responders to NAC therapy, the changes in airway resistance were in the same order as changes induced by budesonide/formoterol. Conclusion: A combination of glutathione, glutathione peroxidase, and imaging parameters could potentially be used to phenotype COPD patients who would benefit from addition of NAC to their current therapy. The findings of this small pilot study need to be confirmed in a larger pivotal trial.
Keywords: A1 Journal article; Biophysics and Biomedical Physics; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP)
Impact Factor: 3.157
Times cited: 21
DOI: 10.2147/COPD.S49307
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“Influence of osmolytes and ionic liquids on the Bacteriorhodopsin structure in the absence and presence of oxidative stress: A combined experimental and computational study”. Attri P, Razzokov J, Yusupov M, Koga K, Shiratani M, Bogaerts A, International Journal Of Biological Macromolecules 148, 657 (2020). http://doi.org/10.1016/j.ijbiomac.2020.01.179
Abstract: Understanding the folding and stability of membrane proteins is of great importance in protein science. Recently, osmolytes and ionic liquids (ILs) are increasingly being used as drug delivery systems in the biopharmaceutical industry. However, the stability of membrane proteins in the presence of osmolytes and ILs is not yet fully understood. Besides, the effect of oxidative stress on membrane proteins with osmolytes or ILs has not been investigated. Therefore, we studied the influence of osmolytes and ILs as co-solvents on the stability of a model membrane protein (i.e., Bacteriorhodopsin in purple membrane of Halobacterium salinarum), using UV–Vis spectroscopy and molecular dynamics (MD) simulations. The MD simulations allowed us to determine the flexibility and solvent accessible surface area (SASA) of Bacteriorhodopsin protein in the presence and/or absence of cosolvents, as well as to carry out principal component analysis (PCA) to identify the most important movements in this protein. In addition, by means of UV–Vis spectroscopy we studied the effect of oxidative stress generated by cold atmospheric plasma on the stability of Bacteriorhodopsin in the presence and/or absence of co-solvents. This study is important for a better understanding of the stability of proteins in the presence of oxidative stress.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.2
DOI: 10.1016/j.ijbiomac.2020.01.179
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“Structural modification of NADPH oxidase activator (Noxa 1) by oxidative stress: An experimental and computational study”. Attri P, Park J-H, De Backer J, Kim M, Yun J-H, Heo Y, Dewilde S, Shiratani M, Choi EH, Lee W, Bogaerts A, International Journal Of Biological Macromolecules 163, 2405 (2020). http://doi.org/10.1016/j.ijbiomac.2020.09.120
Abstract: NADPH oxidases 1 (NOX1) derived reactive oxygen species (ROS) play an important role in the progression of cancer through signaling pathways. Therefore, in this paper, we demonstrate the effect of cold atmospheric plasma (CAP) on the structural changes of Noxa1 SH3 protein, one of the regulatory subunits of NOX1. For this purpose, firstly we purified the Noxa1 SH3 protein and analyzed the structure using X-ray crystallography, and subsequently, we treated the protein with two types of CAP reactors such as pulsed dielectric barrier discharge (DBD) and Soft Jet for different time intervals. The structural deformation of Noxa1 SH3 protein was analyzed by various experimental methods (circular dichroism, fluorescence, and NMR spectroscopy) and by MD simulations. Additionally, we demonstrate the effect of CAP (DBD and Soft Jet) on the viability and expression of NOX1 in A375 cancer cells. Our results are useful to understand the structural modification/oxidation occur in protein due to reactive oxygen and nitrogen (RONS) species generated by CAP.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 8.2
DOI: 10.1016/j.ijbiomac.2020.09.120
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“Plasma treatment causes structural modifications in lysozyme, and increases cytotoxicity towards cancer cells”. Attri P, Kaushik NK, Kaushik N, Hammerschmid D, Privat-Maldonado A, De Backer J, Shiratani M, Choi EH, Bogaerts A, International Journal Of Biological Macromolecules 182, 1724 (2021). http://doi.org/10.1016/j.ijbiomac.2021.05.146
Abstract: Bacterial and mammalian proteins, such as lysozyme, are gaining increasing interest as anticancer drugs. This study aims to modify the lysozyme structure using cold atmospheric plasma to boost its cancer cell killing effect. We investigated the structure at acidic and neutral pH using various experimental techniques (circular dichroism, fluorescence, and mass spectrometry) and molecular dynamics simulations. The controlled structural modification of lysozyme at neutral pH enhances its activity, while the activity was lost at acidic pH at the same treatment conditions. Indeed, a larger number of amino acids were oxidized at acidic pH after plasma treatment, which results in a greater distortion of the lysozyme structure, whereas only limited structural changes were observed in lysozyme after plasma treatment at neutral pH. We found that the plasma-treated lysozyme significantly induced apoptosis to the cancer cells. Our results reveal that plasma-treated lysozyme could have potential as a new cancer cell killing drug.
Keywords: A1 Journal Article; Lysozyme; Cold atmospheric plasma; Cancer cell death; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 3.671
DOI: 10.1016/j.ijbiomac.2021.05.146
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“Immobilization of TiO2 into self-supporting photocatalytic foam : influence of calcination temperature”. Tytgat T, Smits M, Lenaerts S, Verbruggen SW, International journal of applied ceramic technology 11, 714 (2014). http://doi.org/10.1111/IJAC.12086
Abstract: Immobilization of photocatalytic powder is crucial to obtain industrially relevant purification processes. To achieve this goal, self-supporting TiO2 foams were manufactured by a polyacrylamide gel process. These gels were calcined at different temperatures to study the effect of the calcination temperature on foam characteristics (rigidity, crystallinity, and porosity) and its influence on photocatalytic activity. The results show that an optimal degradation is achieved for those foams calcined between 700 and 800°C. Calcination at higher temperatures results in a steep decrease in activity, explained by stability issues of the material due to formation of Na2SO4 phases and a larger rutile fraction.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 1.048
Times cited: 2
DOI: 10.1111/IJAC.12086
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“Coverage determinants of breast cancer screening in Flanders : an evaluation of the past decade”. Ding L, Jidkova S, Greuter MJW, Van Herck K, Goossens M, Martens P, de Bock GH, Van Hal G, International journal for equity in health 19, 212 (2020). http://doi.org/10.1186/S12939-020-01323-Z
Abstract: Background Breast cancer (BC) is the most common cancer in women in the developed world. In order to find developing cancers in an early stage, BC screening is commonly used. In Flanders, screening is performed in and outside an organized breast cancer screening program (BCSP). However, the determinants of BC screening coverage for both screening strategies are yet unknown. Objective To assess the determinants of BC screening coverage in Flanders. Methods Reimbursement data were used to attribute a screening status to each woman in the target population for the years 2008-2016. Yearly coverage data were categorized as screening inside or outside BCSP or no screening. Data were clustered by municipality level. A generalized linear equation model was used to assess the determinants of screening type. Results Over all years and municipalities, the median screening coverage rate inside and outside BCSP was 48.40% (IQR: 41.50-54.40%) and 14.10% (IQR: 9.80-19.80%) respectively. A higher coverage rate outside BSCP was statistically significantly (P < 0.001) associated with more crowded households (OR: 3.797, 95% CI: 3.199-4.508), younger age, higher population densities (OR: 2.528, 95% CI: 2.455-2.606), a lower proportion of unemployed job seekers (OR: 0.641, 95% CI: 0.624-0.658) and lower use of dental care (OR: 0.969, 95% CI: 0.967-0.972). Conclusion Coverage rate of BC screening is not optimal in Flanders. Women with low SES that are characterized by younger age, living in a high population density area, living in crowded households, or having low dental care are less likely to be screened for BC in Flanders. If screened, they are more likely to be screened outside the BCSP.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Social Epidemiology & Health Policy (SEHPO)
DOI: 10.1186/S12939-020-01323-Z
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“Ab initio modeling of few-layer dilute magnetic semiconductors”. Tiwari S, Van de Put ML, Sorée B, Vandenberghe WG, International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 –, International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX , 141 (2021). http://doi.org/10.1109/SISPAD54002.2021.9592535
Abstract: We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%.
Keywords: P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
DOI: 10.1109/SISPAD54002.2021.9592535
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“Carrier transport in a two-dimensional topological insulator nanoribbon in the presence of vacancy defects”. Tiwari S, Van de Put ML, Sorée B, Vandenberghe WG, International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 –, International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 24-26, 2018, Austin, TX , 92 (2018). http://doi.org/10.1109/SISPAD.2018.8551720
Abstract: We model transport through two-dimensional topological insulator (TI) nanoribbons. To model the quantum transport, we employ the non-equilibrium Green's function approach. With the presented approach, we study the effect of lattice imperfections on the carrier transport. We observe that the topologically protected edge states of TIs are robust against a high percentage (2%) of vacancy defects. We also investigate tunneling of the edge states in two decoupled TI nanoribbons.
Keywords: P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
DOI: 10.1109/SISPAD.2018.8551720
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“Ab-initio study of magnetically intercalated Tungsten diselenide”. Reyntjens PD, Tiwari S, Van de Put ML, Sorée B, Vandenberghe WG, International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 –, International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 , 97 (2020). http://doi.org/10.23919/SISPAD49475.2020.9241592
Abstract: We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition.
Keywords: P1 Proceeding; Condensed Matter Theory (CMT)
DOI: 10.23919/SISPAD49475.2020.9241592
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“Gamma induced atom displacements in LYSO and LuYAP crystals as used in medical imaging applications”. Pinera I, Cruz CM, Abreu Y, Leyva A, van Espen P, Diaz A, Cabal AE, Van Remortel N, Interactions With Materials And Atoms 356, 46 (2015). http://doi.org/10.1016/J.NIMB.2015.04.063
Abstract: The radiation damage, in terms of atom displacements, induced by gamma irradiation in LYSO and LuYAP crystals is presented. Sc-44, Na-22 and V-48 are used as gamma sources for this study. The energy of gammas from the electron positron annihilation processes (511 keV) is also included in the study. The atom displacements distributions inside each material are calculated following the Monte Carlo assisted Classical Method introduced by the authors. This procedure also allows to study the atom displacements in-depth distributions inside each crystal. The atom displacements damage in LYSO crystals is found to be higher than in LuYAP crystals, mainly provoked by the displacements of silicon and oxygen atoms. But the difference between atom displacements produced in LYSO and LuYAP decreases when more energetic sources are used. On the other hand, the correlation between the atom displacements and energy deposition in-depth distributions is excellent. The atom displacements to energy deposition ratio is found to increases with more energetic photon sources. LYSO crystals are then more liable to the atom displacements damage than LuYAP crystals. (C) 2015 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.NIMB.2015.04.063
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“Improved calculation of displacements per atom cross section in solids by gamma and electron irradiation”. Pinera I, Cruz CM, Leyva A, Abreu Y, Cabal AE, van Espen P, Van Remortel N, Interactions With Materials And Atoms 339, 1 (2014). http://doi.org/10.1016/J.NIMB.2014.08.020
Abstract: Several authors had estimated the displacements per atom cross sections under different approximations and models, including most of the main gamma- and electron-material interaction processes. These previous works used numerical approximation formulas which are applicable for limited energy ranges. We proposed the Monte Carlo assisted Classical Method (MCCM), which relates the established theories about atom displacements to the electron and positron secondary fluence distributions calculated from the Monte Carlo simulation. In this study the MCCM procedure is adapted in order to estimate the displacements per atom cross sections for gamma and electron irradiation. The results obtained through this procedure are compared with previous theoretical calculations. An improvement in about 10-90% for the gamma irradiation induced dpa cross section is observed in our results on regard to the previous evaluations for the studied incident energies. On the other hand, the dpa cross section values produced by irradiation with electrons are improved by our calculations in about 5-50% when compared with the theoretical approximations. When thin samples are irradiated with electrons, more precise results are obtained through the MCCM (in about 20-70%) with respect to the previous studies. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/J.NIMB.2014.08.020
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“Towards quantitative high resolution electron microscopy?”.Van Tendeloo G, op de Beeck M, De Meulenaere P, van Dyck D, Institute of physics conference series 147, 67 (1995)
Abstract: The basics of the interpretation of high resolution images showing detail of the order of 0.1 nm are shortly explained here. The use of a field emission source, a CCD camera and an adapted reconstruction method for restoring the projected crystal potential (focus variation method) allows a quantitative interpretation of HREM images. Examples of partially disordered alloys and carbonate ordering in high Tc superconductors are presented.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
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“Zirconia-modified exfoliated graphite”. Afanasov IM, Van Tendeloo G, Inorganic materials 47, 603 (2011). http://doi.org/10.1134/S0020168511050013
Abstract: Zirconia has been incorporated into exfoliated graphite (EG) through the anodic polarization in the natural graphite-ZrO(NO3)2-HNO3-H2O system, followed by flash heating. The thermal properties of the oxidized graphites employed as precursors to EG have been studied by thermogravimetry in combination with differential scanning calorimetry, and the distribution of ZrO2 particles in the EG has been assessed by scanning and transmission electron microscopy. Conditions are described for the preparation of EG with bulk densities in the range 1.34.7 g/l and ZrO2 contents in the range 434 wt %.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.62
DOI: 10.1134/S0020168511050013
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