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Author Kang, J.; Sahin, H.; Ozaydin, H.D.; Senger, R.T.; Peeters, F.M.
Title TiS3 nanoribbons : width-independent band gap and strain-tunable electronic properties Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 075413
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000359344100014 Publication Date 2015-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 55 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. is supported by a FWO Pegasus-Short Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. ; Approved (up) Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:127760 Serial 4259
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Author Michel, K.H.; Costamagna; Peeters, F.M.
Title Theory of anharmonic phonons in two-dimensional crystals Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue 91 Pages 134302
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semiempirical model for anharmonic couplings of third and fourth orders, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Gruneisen parameters, the thermal tension and the thermal expansion coefficients as a function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions, we obtain the renormalization and decay rate of in-plane and flexural phonons as a function of temperature, wave vector, and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There, we find that the transition temperature T-alpha from negative to positive thermal expansion is lowered with smaller system size. Renormalization of the flexural mode has the opposite effect and leads to values of T-alpha approximate to 300 K for systems of macroscopic size. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of normal and umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000353031000001 Publication Date 2015-04-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 38 Open Access
Notes ; We thank B. Verberck, D. Lamoen, and A. Dobry for useful comments. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. This work is supported by the EuroGRAPHENE project CONGRAN. ; Approved (up) Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:132512 Serial 4263
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Author Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R.T.; Peeters, F.M.
Title Tuning the magnetic anisotropy in single-layer crystal structures Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 92 Issue 92 Pages 104407
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important.
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000360961400004 Publication Date 2015-09-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121; 1550-235x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 37 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. C.B. and R.T.S. acknowledge support from TUBITAK Project No. 111T318. ; Approved (up) Most recent IF: 3.836; 2015 IF: 3.736
Call Number UA @ lucian @ c:irua:127838 Serial 4269
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Author Daems, E.; Moro, G.; Berghmans, H.; Moretto, L.M.; Dewilde, S.; Angelini, A.; Sobott, F.; De Wael, K.
Title Native mass spectrometry for the design and selection of protein bioreceptors for perfluorinated compounds Type A1 Journal article
Year 2021 Publication Analyst Abbreviated Journal Analyst
Volume 146 Issue 6 Pages 2065-2073
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Biosensing platforms are answering the increasing demand for analytical tools for environmental monitoring of small molecules, such as per- and polyfluoroalkyl substances (PFAS). By transferring toxicological findings in bioreceptor design we can develop innovative pathways for biosensor design. Indeed, toxicological studies provide fundamental information about PFAS-biomolecule complexes that can help evaluate the applicability of the latter as bioreceptors. The toolbox of native mass spectrometry (MS) can support this evaluation, as shown by the two case studies reported in this work. The analysis of model proteins’ (i.e. albumin, haemoglobin, cytochrome c and neuroglobin) interactions with well-known PFAS, such as perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), demonstrated the potential of this native MS screening approach. In the first case study, untreated albumin and delipidated albumin were compared in the presence and absence of PFOA confirming that the delipidation step increases albumin affinity for PFOA without affecting protein stability. In the second case study, the applicability of our methodology to identify potential bioreceptors for PFOS/PFOA was extended to other proteins. Structurally related haemoglobin and neuroglobin revealed a 1 : 1 complex, whereas no binding was observed for cytochrome c. These studies have value as a proof-of-concept for a general application of native MS to identify bioreceptors for toxic compounds.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000631575100031 Publication Date 2021-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2654; 1364-5528 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.885 Times cited Open Access OpenAccess
Notes Approved (up) Most recent IF: 3.885
Call Number UA @ admin @ c:irua:177074 Serial 8294
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Author Qurashi, A.; Rather, J.A.; De Wael, K.; Merzougui, B.; Tabet, N.; Faiz, M.
Title Rapid microwave synthesis of high aspect-ration ZnO nanotetrapods for swift bisphenol A detection Type A1 Journal article
Year 2013 Publication The analyst Abbreviated Journal Analyst
Volume 138 Issue 17 Pages 4764-4768
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000322389600011 Publication Date 2013-05-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2654 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.885 Times cited 15 Open Access
Notes ; One of the authors (Jahangir Ahmad Rather) is highly thankful for the mobility grant (Non-Europe Postdoc Fellowship) supported by the Belgian Federal Science Policy (Belspo) co-funded by the Marie Curie Actions from the European Commission. ; Approved (up) Most recent IF: 3.885; 2013 IF: 3.906
Call Number UA @ admin @ c:irua:108959 Serial 5801
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Author Legrand, S.; Alfeld, M.; Vanmeert, F.; de Nolf, W.; Janssens, K.
Title Macroscopic Fourier transform infrared scanning in reflection mode (MA-rFTIR), a new tool for chemical imaging of cultural heritage artefacts in the mid-infrared range Type A1 Journal article
Year 2014 Publication The analyst Abbreviated Journal Analyst
Volume 139 Issue 10 Pages 2489-2498
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract In this paper we demonstrate that by means of scanning reflection FTIR spectroscopy, it is possible to record highly specific distribution maps of organic and inorganic compounds from flat, macroscopic objects with cultural heritage value in a non-invasive manner. Our previous work involved the recording of macroscopic distributions of chemical elements or crystal phases from painted works of art based on respectively macroscopic X-ray fluorescence or X-ray powder diffraction analysis. The use of infrared radiation instead of X-rays has the advantage that more specific information about the nature and distribution of the chemical compounds present can be gathered. This higher imaging specificity represents a clear advantage for the characterization of painting and artist materials. It allows the distribution of metallo-organic compounds to be visualized and permits distinguishing between pigmented materials containing the same key metal. The prototype instrument allows the recording of hyperspectral datacubes by scanning the surface of the artefact in a contactless and sequential single-point measuring mode, while recording the spectrum of reflected infrared radiation. After the acquisition, spectral line intensities of individual bands and chemical distribution maps can be extracted from the datacube to identify the compounds present and/or to highlight their spatial distribution. Not only is information gained on the surface of the investigated artefacts, but also images of overpainted paint layers and, if present, the underdrawing may be revealed in this manner. A current major limitation is the long scanning times required to record these maps.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000334734200028 Publication Date 2014-02-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2654 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.885 Times cited 25 Open Access
Notes ; ; Approved (up) Most recent IF: 3.885; 2014 IF: 4.107
Call Number UA @ admin @ c:irua:116595 Serial 5699
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Author Djoković, V.; Krsmanović, R.; Božanić, D.K.; McPherson, M.; Van Tendeloo, G.; Nair, P.S.; Georges, M.K.; Radhakrishnan, T.
Title Adsorption of sulfur onto a surface of silver nanoparticles stabilized with sago starch biopolymer Type A1 Journal article
Year 2009 Publication Colloids and surfaces: B : biointerfaces Abbreviated Journal Colloid Surface B
Volume 73 Issue 1 Pages 30-35
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Adsorption of sulfide ions onto a surface of starch capped silver nanoparticles upon addition of thioacetamide was investigated. UVvis absorption spectroscopy revealed that the adsorption of the sulfide ion on the surface of the silver nanoparticles induced damping as well as blue shift of the silver surface plasmon resonance band. Further increase in thioacetamide concentration led to shift of the resonance band toward higher wavelengths indicating the formation of the continuous Ag2S layer on the silver surface. Thus fabricated nanoparticles were investigated using electron microscopy techniques (TEM, HRTEM, and HAADF-STEM) and X-ray photoelectron spectroscopy (XPS), which confirmed their coreshell structure.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000268657500005 Publication Date 2009-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-7765; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.887 Times cited 41 Open Access
Notes Esteem 026019 Approved (up) Most recent IF: 3.887; 2009 IF: 2.600
Call Number UA @ lucian @ c:irua:77972 Serial 66
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Author Semkina, A.; Abakumov, M.; Grinenko, N.; Abakumov, A.; Skorikov, A.; Mironova, E.; Davydova, G.; Majouga, A.G.; Nukolova, N.; Kabanov, A.; Chekhonin, V.;
Title Core-shell-corona doxorubicin-loaded superparamagnetic Fe3O4 nanoparticles for cancer theranostics Type A1 Journal article
Year 2015 Publication Colloids and surfaces: B : biointerfaces Abbreviated Journal Colloid Surface B
Volume 136 Issue 136 Pages 1073-1080
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Superparamagnetic iron oxide magnetic nanoparticles (MNPs) are successfully used as contrast agents in magnetic-resonance imaging. They can be easily functionalized for drug delivery functions, demonstrating great potential for both imaging and therapeutic applications. Here we developed new pH-responsive theranostic core-shell-corona nanoparticles consisting of superparamagentic Fe3O4 core that displays high T2 relaxivity, bovine serum albumin (BSA) shell that binds anticancer drug, doxorubicin (Dox) and poly(ethylene glycol) (PEG) corona that increases stability and biocompatibility. The nanoparticles were produced by adsorption of the BSA shell onto the Fe3O4 core followed by crosslinking of the protein layer and subsequent grafting of the PEG corona using monoamino-terminated PEG via carbodiimide chemistry. The hydrodynamic diameter, zeta-potential, composition and T2 relaxivity of the resulting nanoparticles were characterized using transmission electron microscopy, dynamic light scattering, thermogravimetric analysis and T2-relaxometry. Nanoparticles were shown to absorb Dox molecules, possibly through a combination of electrostatic and hydrophobic interactions. The loading capacity (LC) of the nanoparticles was 8 wt.%. The Dox loaded nanoparticles release the drug at a higher rate at pH 5.5 compared to pH 7.4 and display similar cytotoxicity against C6 and HEK293 cells as the free Dox. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000367408100131 Publication Date 2015-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-7765 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.887 Times cited 37 Open Access
Notes Approved (up) Most recent IF: 3.887; 2015 IF: 4.152
Call Number UA @ lucian @ c:irua:131075 Serial 4157
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Author Yang, W.; Misko, V.R.; Nelissen, K.; Kong, M.; Peeters, F.M.
Title Using self-driven microswimmers for particle separation Type A1 Journal article
Year 2012 Publication Soft matter Abbreviated Journal Soft Matter
Volume 8 Issue 19 Pages 5175-5179
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Microscopic self-propelled swimmers capable of autonomous navigation through complex environments provide appealing opportunities for localization, pick-up and delivery of micro and nanoscopic objects. Inspired by motile cells and bacteria, man-made microswimmers have been fabricated, and their motion in patterned surroundings has been experimentally studied. We propose to use self-driven artificial microswimmers for the separation of binary mixtures of colloids. We revealed different regimes of separation, including one with a velocity inversion. Our findings could be of use for various biological and medical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos 000303208700009 Publication Date 2012-03-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1744-683X;1744-6848; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.889 Times cited 45 Open Access
Notes ; This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-V1) (Belgium), the National Natural Science Foundation of China (No. 11047111), the State Key Program of National Natural Science of China (No. 51135007), the Research Fund for the Doctoral Program of Higher Education of China (No. 20111415120002), and the Major State Basic Research Development Program of China (973) (No. 2009CB724201). ; Approved (up) Most recent IF: 3.889; 2012 IF: 3.909
Call Number UA @ lucian @ c:irua:98326 Serial 3826
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Author Al Masud, M.M.; Moni, N.N.; Azadi, H.; Van Passel, S.
Title Sustainability impacts of tidal river management : towards a conceptual framework Type A1 Journal article
Year 2018 Publication Ecological Indicators Abbreviated Journal Ecol Indic
Volume 85 Issue 85 Pages 451-467
Keywords A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
Abstract The Southwest Coastal people of Bangladesh have introduced Tidal River Management (TRM) as an environmentally acceptable water resource management practice based on their indigenous knowledge of water logging of low lying coastal land. TRM helps to address problems resulting from different anthropogenic and structural development activities, and it has been successful in helping coastal communities to adapt to climate change and rising sea level vulnerability by forming new land in Tidal Basins. Hence, it is essential to measure sustainability impacts of TRM from the environmental, socio-economic and institutional perspectives. Therefore, firstly, the study identifies sustainability indicators of TRM considering ecosystem services and secondly, develops an inclusive conceptual framework to understand the important impacts of each indicator at various spatial and temporal scales. The conceptual framework is followed by the construction of a Sustainability Index of Tidal River Management (SITRM). It has advantages over the Ramsar Convention framework (2007) and the World Meteorological Organization (WMO) framework (2012) to measure water sustainability as it includes a sustainable model to project future vulnerability of the community, river and Tidal Basin, emphasizing on climate change issues. It also involves trade-offs analysis, livelihood analysis and SWOT (Strengths, Weaknesses, Opportunities and Threats) analysis for a complete impact assessment to enable decision-makers to focus on those services most likely to be of risks and weaknesses or opportunities and strengths for the sustainability of TRM. Moreover, the framework is a useful guide for policymakers in identifying the sustainability impacts of TRM so that they can choose best coping strategies for coastal people to effectively deal with adverse effects of water-logging and undesired climatic events as well as environmental and socio-economic changes in coastal areas.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000430634500046 Publication Date 2017-11-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1470-160x ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor 3.898 Times cited 7 Open Access
Notes ; ; Approved (up) Most recent IF: 3.898
Call Number UA @ admin @ c:irua:149039 Serial 6254
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Author Ben Abdallah, M.A.; Bacchi, A.; Parisini, A.; Canossa, S.; Bergamonti, L.; Balestri, D.; Kamoun, S.
Title Crystal structure, vibrational, electrical, optical and DFT study of C₂H₁0N₂(IO₃)₂.HIO₃ Type A1 Journal article
Year 2020 Publication Journal Of Molecular Structure Abbreviated Journal J Mol Struct
Volume 1215 Issue Pages 128254-12
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The reinvestigation of the EDA-HIO3-H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)(2 center dot)HIO3 denoted as EBIMIA. In this study, we reported the structural properties of ethylenediammonium bis iodate mono iodic acid using X-ray powder and single crystal diffraction at room temperature. The Hirshfeld and the potential energy surface analysis reveal that I center dot center dot center dot O and N-H center dot center dot center dot O are the most noticeable interactions that took place inside the crystal and contribute to the cohesion and stability of the synthesized compound. The DSC measurement shows that this iodate salt undergoes two structural phase transitions, the first occurs at T = 290 K while the second occurs at T = 363 K. However, the dielectric analysis confirms only the second transition because it lies in the studied temperature domain 338-413K. Besides, the impedance data obey a circuit model consisting of a parallel combination of a bulk resistance and CPE. The frequency dispersion of the conductivity follows Jonscher's law and the charge carrier transport may be interpreted using the correlation barrier hopping mechanism (CBH). Finally, the electronic properties and the vibrational analysis of this novel iodate salt are studied using DFT and compared to the experimental data given by the FT-IR, Raman and UV-visible spectroscopies. (C) 2020 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537221300012 Publication Date 2020-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2860 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.8 Times cited Open Access OpenAccess
Notes ; The authors are grateful to Pr. Giovani Predieri, Pr. Pier Paolo Lottici, and Pr. Danilo Bersani, for their help with the vibrational measurement. Moreover, authors wish to thank, Pr. Salvatore Vantaggio and Dr. Silvio Scaravonati for their contribution in carrying out the impedance spectroscopy measurements. The authors acknowledge also the Analytical Chemistry, Cultural Heritage, Inorganic Chemistry and Crystallography Unit (SCVSA department, university of Parma, Italy) and the Tunisian Ministry of Higher Education and Scientific Research (LR11ES46) for their support. ; Approved (up) Most recent IF: 3.8; 2020 IF: 1.753
Call Number UA @ admin @ c:irua:170148 Serial 6480
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Author Vanraes, P.; Parayil Venugopalan, S.; Besemer, M.; Bogaerts, A.
Title Assessing neutral transport mechanisms in aspect ratio dependent etching by means of experiments and multiscale plasma modeling Type A1 Journal Article
Year 2023 Publication Plasma Sources Science and Technology Abbreviated Journal Plasma Sources Sci. Technol.
Volume 32 Issue 6 Pages 064004
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Since the onset of pattern transfer technologies for chip manufacturing, various strategies have been developed to circumvent or overcome aspect ratio dependent etching (ARDE). These methods have, however, their own limitations in terms of etch non-idealities, throughput or costs. Moreover, they have mainly been optimized for individual in-device features and die-scale patterns, while occasionally ending up with poor patterning of metrology marks, affecting the alignment and overlay in lithography. Obtaining a better understanding of the underlying mechanisms of ARDE and how to mitigate them therefore remains a relevant challenge to date, for both marks and advanced nodes. In this work, we accordingly assessed the neutral transport mechanisms in ARDE by means of experiments and multiscale modeling for SiO<sub>2</sub>etching with CHF<sub>3</sub>/Ar and CF<sub>4</sub>/Ar plasmas. The experiments revealed a local maximum in the etch rate for an aspect ratio around unity, i.e. the simultaneous occurrence of regular and inverse reactive ion etching lag for a given etch condition. We were able to reproduce this ARDE trend in the simulations without taking into account charging effects and the polymer layer thickness, suggesting shadowing and diffuse reflection of neutrals as the primary underlying mechanisms. Subsequently, we explored four methods with the simulations to regulate ARDE, by varying the incident plasma species fluxes, the amount of polymer deposition, the ion energy and angular distribution and the initial hardmask sidewall angle, for which the latter was found to be promising in particular. Although our study focusses on feature dimensions characteristic to metrology marks and back-end-of-the-line integration, the obtained insights have a broader relevance, e.g. to the patterning of advanced nodes. Additionally, this work supports the insight that physisorption may be more important in plasma etching at room temperature than originally thought, in line with other recent studies, a topic on which we recommend further research.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001021250100001 Publication Date 2023-06-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.8 Times cited Open Access Not_Open_Access
Notes P Vanraes acknowledges funding by ASML for the project ‘Computational simulation of plasma etching of trench structures’. P Vanraes and A Bogaerts want to express their gratitude to Mark J Kushner (University of Michigan) for the sharing of the HPEM and MCFPM codes, and for the interesting exchange of views. P Vanraes wishes to thank Violeta Georgieva and Stefan Tinck for the fruitful discussions on the HPEM code, Yu-Ru Zhang for an example of the CCP reactor code and Karel Venken for his technical help with the server maintenance and use. S P Venugopalan and M Besemer wish to thank Luigi Scaccabarozzi, Sander Wuister, Coen Verschuren, Michael Kubis, Kuan-Ming Chen, Ruben Maas, Huaichen Zhang and Julien Mailfert (ASML) for the insightful discussions. Approved (up) Most recent IF: 3.8; 2023 IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:197760 Serial 8811
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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 (up) 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 (up) Most recent IF: 3.8; 2024 IF: 3.302
Call Number PLASMANT @ plasmant @c:irua:205920 Serial 9125
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
Title Distribution of lipid aldehydes in phase-separated membranes: A molecular dynamics study Type A1 Journal article
Year 2022 Publication Archives Of Biochemistry And Biophysics Abbreviated Journal Arch Biochem Biophys
Volume 717 Issue Pages 109136
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract It is well established that lipid aldehydes (LAs) are able to increase the permeability of cell membranes and induce their rupture. However, it is not yet clear how LAs are distributed in phase-separated membranes (PSMs), which are responsible for the transport of selected molecules and intracellular signaling. Thus, we investigate here the distribution of LAs in a PSM by coarse-grained molecular dynamics simulations. Our results reveal that LAs derived from mono-unsaturated lipids tend to accumulate at the interface between the liquid-ordered/liquiddisordered domains, whereas those derived from poly-unsaturated lipids remain in the liquid-disordered domain. These results are important for understanding the effects caused by oxidized lipids in membrane structure, properties and organization.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000767632000001 Publication Date 2022-01-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.9 Times cited Open Access OpenAccess
Notes We thank the University of Antwerp and the Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. Approved (up) Most recent IF: 3.9
Call Number PLASMANT @ plasmant @c:irua:185874 Serial 6905
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Author Sébilleau, D.; Natoli, C.; Gavaza, G.M.; Zhao, H.; da Pieve, F.; Hatada, K.
Title MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science Type A1 Journal article
Year 2011 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
Volume 182 Issue 12 Pages 2567-2579
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000295769700014 Publication Date 2011-07-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.936 Times cited 6 Open Access
Notes Approved (up) Most recent IF: 3.936; 2011 IF: 3.268
Call Number UA @ lucian @ c:irua:93288 Serial 2208
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Author Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M.
Title An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires Type A1 Journal article
Year 2015 Publication Computer physics communications Abbreviated Journal Comput Phys Commun
Volume 197 Issue 197 Pages 17-26
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000362919500003 Publication Date 2015-08-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0010-4655 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.936 Times cited 4 Open Access
Notes ; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; Approved (up) Most recent IF: 3.936; 2015 IF: 3.112
Call Number UA @ lucian @ c:irua:129412 Serial 4139
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Author Dragan, A.-M.; Truta, F.M.; Tertis, M.; Florea, A.; Schram, J.; Cernat, A.; Feier, B.; De Wael, K.; Cristea, C.; Oprean, R.
Title Electrochemical fingerprints of illicit drugs on graphene and multi-walled carbon nanotubes Type A1 Journal article
Year 2021 Publication Frontiers In Chemistry Abbreviated Journal Front Chem
Volume 9 Issue Pages 641147
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Illicit drugs use and abuse remains an increasing challenge for worldwide authorities and, therefore, it is important to have accurate methods to detect them in seized samples, biological fluids and wastewaters. They are recently classified as the latest group of emerging pollutants as their consumption increased tremendously in recent years. Nanomaterials have gained much attention over the last decade in the development of sensors for a myriad of applications. The applicability of these nanomaterials, functionalized or not, significantly increases and it is therefore highly suitable for use in the detection of illicit drugs. We have assessed the suitability of various nanoplatforms, such as graphene (GPH), multi-walled carbon nanotubes (MWCNTs), gold nanoparticles (AuNPs) and platinum nanoparticles (PtNPs) for the electrochemical detection of illicit drugs. GPH and MWCNTs were chosen as the most suitable platforms and cocaine, 3,4-methylendioxymethamfetamine (MDMA), 3-methylmethcathinone (MMC) and alpha-pyrrolidinovalerophenone (PVP) were tested. Due to the hydrophobicity of the nanomaterials-based platforms which led to low signals, two strategies were followed namely, pretreatment of the electrodes in sulfuric acid by cyclic voltammetry and addition of Tween 20 to the detection buffer. Both strategies led to an increase in the oxidation signal of illicit drugs. Binary mixtures of illicit drugs with common adulterants found in street samples were also investigated. The proposed strategies allowed the sensitive detection of illicit drugs in the presence of most adulterants. The suitability of the proposed sensors for the detection of illicit drugs in spiked wastewaters was finally assessed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000634708900001 Publication Date 2021-03-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2296-2646 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.994 Times cited Open Access OpenAccess
Notes Approved (up) Most recent IF: 3.994
Call Number UA @ admin @ c:irua:177704 Serial 7861
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Author Finizola e Silva, M.; Van Passel, S.
Title Climate-Smart Agriculture in the Northeast of Brazil: An Integrated Assessment of the Aquaponics Technology Type A1 Journal Article
Year 2020 Publication Sustainability Abbreviated Journal Sustainability-Basel
Volume 12 Issue 9 Pages 3734
Keywords A1 Journal Article; aquaponics; Aquaponova; Brazil; semi-arid region; food insecurity; cost–benefit analysis; socio-economic approach; climate-smart agriculture; Engineering Management (ENM) ;
Abstract The purpose of this study is to determine if aquaponic systems can reduce food insecurity in the semi-arid regions of Brazil and generate income for the beneficiaries. Aquaponics is a potentially sustainable way to produce food based on gardening, hydroponics and aquaculture. A case study, based on a project called Aquaponova, was developed. The aquaponic systems currently used in the project are non-commercial and designed for households with limited resources. The data based on six existing systems within this project were used to compare the costs and the benefits. The cost–benefit analysis covers four scenarios and three financing options. The results show that aquaponic systems have a large potential and can reduce food insecurity in semi-arid regions while generating income for the beneficiaries. Even if the system only produces 40% of the total estimated production, the system will still be feasible. However, the low opportunity cost of labour is an essential factor for obtaining these positive results. Moreover, the social benefits, such as a community spirit and the health benefits of the system, should not be underestimated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000537476200232 Publication Date 2020-05-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2071-1050 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited Open Access
Notes We would like to express our gratitude to Francisco Fechine Borges who introduced Maíra Finizola e Silva the basics of aquaponics and gave her the opportunity to base her research on the data from the Aquaponova project. We would also like to thank the participants of the 2nd LA SDEWES conference in Buenos Aires (9–12 February 2020) for the useful comments and suggestions. Approved (up) Most recent IF: 3.9; 2020 IF: 1.789
Call Number ENM @ enm @c:irua:170074 Serial 6382
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Author Jovanović, Z.; Gauquelin, N.; Koster, G.; Rubio-Zuazo, J.; Ghosez, P.; Verbeeck, J.; Suvorov, D.; Spreitzer, M.
Title Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 52 Pages 31261-31270
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000566579400025 Publication Date 2020-08-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 1 Open Access OpenAccess
Notes Vlaamse regering, Hercules Fund ; Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja, III 45006 ; Javna Agencija za Raziskovalno Dejavnost RS, J2-9237 P2-0091 ; Fonds Wetenschappelijk Onderzoek, G.0044.13N ; Ministerio de Ciencia, Innovación y Universidades; Universiteit Antwerpen, GOA project Solarpaint ; F.R.S.-FNRS, PDR project PROMOSPAN ; Consejo Superior de Investigaciones Cientificas; University of Liège, ARC project AIMED ; Ministry of Education, Science and Sport, M.ERA-NET project SIOX ; Approved (up) Most recent IF: 3.9; 2020 IF: 3.108
Call Number EMAT @ emat @c:irua:172059 Serial 6416
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Author Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M.
Title Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 46 Pages 27743-27751
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000553911800053 Publication Date 2020-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 11 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved (up) Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172111 Serial 6553
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Author Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C.
Title The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 51 Pages 30398-30405
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000561344000009 Publication Date 2020-08-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 2 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved (up) Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172074 Serial 6624
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Author Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M.
Title Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 53 Pages 31894-31900
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000565206400027 Publication Date 2020-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 8 Open Access
Notes ; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; Approved (up) Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172045 Serial 6644
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Author Oliveira, M.C.; Yusupov, M.; Bogaerts, A.; Cordeiro, R.M.
Title How do nitrated lipids affect the properties of phospholipid membranes? Type A1 Journal article
Year 2020 Publication Archives Of Biochemistry And Biophysics Abbreviated Journal Arch Biochem Biophys
Volume 695 Issue Pages 108548
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Biological membranes are under constant attack of free radicals, which may lead to lipid nitro-oxidation, pro­ ducing a complex mixture of nitro-oxidized lipids that are responsible for structural and dynamic changes on the membrane. Despite the latter, nitro-oxidized lipids are also associated with several inflammatory and neuro­ degenerative diseases, the underlying mechanisms of which remain elusive. We perform atomistic molecular dynamics simulations using several isomers of nitro-oxidized lipids to study their effect on the structure and permeability of the membrane, as well as the interaction between the mixture of these products in the phos­pholipid membrane environment. Our results show that the stereo- and positional isomers have a stronger effect on the properties of the membrane composed of oxidized lipids compared to that containing nitrated lipids. Nevertheless, nitrated lipids lead to three-fold increase in water permeability compared to oxidized lipids. In addition, we show that in a membrane consisting of combined nitro-oxidized lipid products, the presence of oxidized lipids protects the membrane from transient pores. Is well stablished that plasma application and photodynamic therapy produces a number of oxidative species used to kill cancer cells, through membrane damage induced by nitro-oxidative stress. This study is important to elucidate the mechanisms and the molecular level properties involving the reactive species produced during that cancer therapies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000594173400010 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-9861 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited Open Access
Notes CAPES; Flanders Research Foundation, 1200219N ; We thank Universidade Federal do ABC for providing the computa­tional resources needed for completion of this work and CAPES for scholarship granted. M.Y. acknowledges the Flanders Research Foun­dation (grant 1200219N) for financial support. Approved (up) Most recent IF: 3.9; 2020 IF: 3.165
Call Number PLASMANT @ plasmant @c:irua:173861 Serial 6440
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Author Craco, L.; Carara, S.S.; Barboza, E. da S.; Milošević, M.V.; Pereira, T.A.S.
Title Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder Type A1 Journal article
Year 2023 Publication RSC advances Abbreviated Journal
Volume 13 Issue 26 Pages 17907-17913
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001008414700001 Publication Date 2023-06-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.9 Times cited Open Access OpenAccess
Notes Approved (up) Most recent IF: 3.9; 2023 IF: 3.108
Call Number UA @ admin @ c:irua:197317 Serial 8861
Permanent link to this record
 
 
Author Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A.
Title Solution-gel-based surface modification of LiNi0.5Mn1.5O4-δ with amorphous Li-Ti-O coating Type A1 Journal article
Year 2023 Publication RSC advances Abbreviated Journal
Volume 13 Issue 47 Pages 33146-33158
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001102666700001 Publication Date 2023-11-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.9 Times cited Open Access
Notes Approved (up) Most recent IF: 3.9; 2023 IF: 3.108
Call Number UA @ admin @ c:irua:202091 Serial 9096
Permanent link to this record
 
 
Author Bathula, G.; Rana, S.; Bandalla, S.; Dosarapu, V.; Mavurapu, S.; Rajeevan, V.V.A.; Sharma, B.; Jonnalagadda, S.B.; Baithy, M.; Vasam, C.S.
Title The role of WOx and dopants (ZrO₂ and SiO₂) on CeO₂-based nanostructure catalysts in the selective oxidation of benzyl alcohol to benzaldehyde under ambient conditions Type A1 Journal article
Year 2023 Publication RSC advances Abbreviated Journal
Volume 13 Issue 51 Pages 36242-36253
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Herein, the efficacy of WOx-promoted CeO2-SiO2 and CeO2-ZrO2 mixed oxide catalysts in the solvent-free selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as an oxidant is reported. We evaluated the effects of the oxidant and catalyst concentration, reaction duration, and temperature on the reaction with an aim to optimize the reaction conditions. The as-prepared CeO2, CeO2-ZrO2, CeO2-SiO2, WOx/CeO2, WOx/CeO2-ZrO2, and WOx/CeO2-SiO2 catalysts were characterized by X-ray diffraction (XRD), N-2 adsorption-desorption, Raman spectroscopy, temperature-programmed desorption of ammonia (TPD-NH3), X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). These characterisation results indicated that the WOx/CeO2-SiO2 catalyst possessed improved physicochemical (i.e., structural, textural, and acidic) properties owing to the strong interactivity between WOx and CeO2-SiO2. A higher number of Ce3+ ions (I-u '''/I-Total) were created with the WOx/CeO2-SiO2 catalyst than those with the other catalysts in this work, indicating the generation of a high number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst exhibited a high conversion of benzyl alcohol (>99%) and a high selectivity (100%) toward benzaldehyde compared to the other promoted catalysts (i.e., WOx/CeO2 and WOx/CeO2-ZrO2), which is attributed to the smaller particle size of the WOx and CeO2 and their high specific surface area, more significant number of acidic sites, and superior number of oxygen vacancies. The WOx/CeO2-SiO2 catalyst could be quickly recovered and utilized at least five times without suffering any appreciable activity loss.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001123102800001 Publication Date 2023-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.9 Times cited Open Access
Notes Approved (up) Most recent IF: 3.9; 2023 IF: 3.108
Call Number UA @ admin @ c:irua:202115 Serial 9107
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Author Oliveira, M.C.; Cordeiro, R.M.; Bogaerts, A.
Title Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study Type A1 Journal article
Year 2023 Publication Archives of biochemistry and biophysics Abbreviated Journal
Volume 746 Issue Pages 109741-12
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001079100300001 Publication Date 2023-09-07
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
Notes Approved (up) Most recent IF: 3.9; 2023 IF: 3.165
Call Number UA @ admin @ c:irua:200282 Serial 9028
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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 (up) Most recent IF: 3.9; 2024 IF: 3.165
Call Number UA @ admin @ c:irua:202185 Serial 9046
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Author Osorio-Tejada, J.; Escriba-Gelonch, M.; Vertongen, R.; Bogaerts, A.; Hessel, V.
Title CO₂ conversion to CO via plasma and electrolysis : a techno-economic and energy cost analysis Type A1 Journal article
Year 2024 Publication Energy & environmental science Abbreviated Journal
Volume Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Electrification and carbon capture technologies are essential for achieving net-zero emissions in the chemical sector. A crucial strategy involves converting captured CO2 into CO, a valuable chemical feedstock. This study evaluates the feasibility of two innovative methods: plasma activation and electrolysis, using clean electricity and captured CO2. Specifically, it compares a gliding arc plasma reactor with an embedded novel carbon bed system to a modern zero-gap type low-temperature electrolyser. The plasma method stood out with an energy cost of 19.5 GJ per tonne CO, marking a 43% reduction compared to electrolysis and conventional methods. CO production costs for plasma- and electrolysis-based plants were $671 and $962 per tonne, respectively. However, due to high uncertainty regarding electrolyser costs, the CO production costs in electrolysis-based plants may actually range from $570 to $1392 per tonne. The carbon bed system in the plasma method was a key factor in facilitating additional CO generation from O-2 and enhancing CO2 conversion, contributing to its cost-effectiveness. Challenges for electrolysis included high costs of equipment and low current densities. Addressing these limitations could significantly decrease production costs, but challenges arise from the mutual relationship between intrinsic parameters, such as CO2 conversion, CO2 input flow, or energy cost. In a future scenario with affordable feedstocks and equipment, costs could drop below $500 per tonne for both methods. While this may be more challenging for electrolysis due to complexity and expensive catalysts, plasma-based CO production appears more viable and competitive.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001218045900001 Publication Date 2024-05-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1754-5692; 1754-5706 ISBN Additional Links UA library record; WoS full record
Impact Factor 32.5 Times cited Open Access
Notes Approved (up) Most recent IF: 32.5; 2024 IF: 29.518
Call Number UA @ admin @ c:irua:205986 Serial 9138
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