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| Author | Aghaei, M.; Bogaerts, A. | ||||
| Title | Flowing Atmospheric Pressure Afterglow for Ambient Ionization: Reaction Pathways Revealed by Modeling | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 17 | Pages | 6620-6628 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We describe the plasma chemistry in a helium flowing atmospheric pressure afterglow (FAPA) used for analytical spectrometry, by means of a quasione-dimensional (1D) plasma chemical kinetics model. We study the effect of typical impurities present in the feed gas, as well as the afterglow in ambient humid air. The model provides the species density profiles in the discharge and afterglow regions and the chemical pathways. We demonstrate that H, N, and O atoms are formed in the discharge region, while the dominant reactive neutral species in the afterglow are O3 and NO. He* and He2* are responsible for Penning ionization of O2, N2, H2O, H2, and N, and especially O and H atoms. Besides, He2+ also contributes to ionization of N2, O2, H2O, and O through charge transfer reactions. From the pool of ions created in the discharge, NO+ and (H2O)3H+ are the dominant ions in the afterglow. Moreover, negatively charged clusters, such as NO3H2O− and NO2H2O−, are formed and their pathway is discussed as well. Our model predictions are in line with earlier observations in the literature about the important reagent ions and provide a comprehensive overview of the underlying pathways. The model explains in detail why helium provides a high analytical sensitivity because of high reagent ion formation by both Penning ionization and charge transfer. Such insights are very valuable for improving the analytical performance of this (and other) ambient desorption/ionization source(s). | ||||
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| Language | Wos | 000648505900008 | Publication Date | 2021-05-04 | |
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0003-2700 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, 6713 ; The authors gratefully acknowledge financial support from the Fonds voor Wetenschappelijk Onderzoek (FWO) grant number 6713. The computational work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the UA. The authors also thank J. T. Shelley for providing experimental data for the gas velocity behind the anode disk and before the mass spectrometer interface, to validate our model. | Approved | Most recent IF: 6.32 | ||
| Call Number | PLASMANT @ plasmant @c:irua:178126 | Serial | 6762 | ||
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| Author | Sleegers, N.; van Nuijs, A.L.N.; van den Berg, M.; De Wael, K. | ||||
| Title | Electrochemistry of intact versus degraded cephalosporin antibiotics facilitated by LC–MS analysis | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 4 | Pages | 2394-2402 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
| Abstract | The electrochemical detection of cephalosporins is a promising approach for the monitoring of cephalosporin levels in process waters. However, this class of antibiotics, like penicillins, is composed of chemically active molecules and susceptible to hydrolysis and aminolysis of the four membered β-lactam ring present. In order to develop a smart monitoring strategy for cephalosporins, the influence of degradation (hydrolysis and aminolysis) on the electrochemical fingerprint has to be taken into account. Therefore, an investigation was carried out to understand the changes of the voltammetric fingerprints upon acidic and alkaline degradation. Changes in fingerprints were correlated to the degradation pathways through the combination of square wave voltammetry and liquid chromatography quadrupole time-of-flight analysis. The characteristic electrochemical signals of the β-lactam ring disappeared upon hydrolysis. Additional oxidation signals that appeared after degradation were elucidated and linked to different degradation products, and therefore, enrich the voltammetric fingerprints with information of the state of the cephalosporins. The applicability of the electrochemical monitoring system was explored by the analysis of the intact and degraded industrial process waters containing the key intermediate 7-aminodeacetoxycephalosporanic acid (7-ADCA). Clearly, the intact process samples exhibited the expected core signals of 7-ADCA and could be quantified, while the degraded samples only showed the newly formed degradation products. | ||||
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| Language | Wos | 000618089100063 | Publication Date | 2021-01-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN |
0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:176206 | Serial | 7864 | ||
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| Author | Alvarez-Martin, A.; Newsome, G.A.; Janssens, K. | ||||
| Title | High-resolution mass spectrometry and nontraditional mass defect analysis of brominated historical pigments | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 44 | Pages | 14851-14858 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS) | ||||
| Abstract | The implementation of high-resolution mass spectrometry systems offers new possibilities for the analysis of complex art samples such as historical oil paintings. However, these multicomponent systems generate large and complex data sets that require advanced visualization tools to aid interpretation, especially when no chromatographic separation is performed. In the context of this research, it was crucial to propose a data analysis tool to identify the products generated during the synthesis, drying, and aging of historical pigments. This study reports for the first time a nontraditional mass defect analysis of oil paint samples containing a fugitive brominated-organic pigment, eosin or geranium lake, by using direct infusion electrospray ionization in combination with a high-resolution Orbitrap mass spectrometer. The use of nontraditional Kendrick mass defect plots is presented in this study as a processing and visualization tool to recognize brominated species based on their specific mass defect and isotope pattern. The results demonstrate that this approach could provide valuable molecular compositional information on the degradation pathways of this pigment. We anticipate that mass defect analysis will become highly relevant in future degradation studies of many more historical organic pigments. | ||||
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| Language | Wos | 000718171600037 | Publication Date | 2021-10-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:182347 | Serial | 8038 | ||
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| Author | Trashin, S.; Morales-Yánez, F.; Thiruvottriyur Shanmugam, S.; Paredis, L.; Carrión, E.N.; Sariego, I.; Muyldermans, S.; Polman, K.; Gorun, S.M.; De Wael, K. | ||||
| Title | Nanobody-based immunosensor detection enhanced by photocatalytic-electrochemical redox cycling | Type | A1 Journal article | ||
| Year | 2021 | Publication | Analytical Chemistry | Abbreviated Journal | Anal Chem |
| Volume | 93 | Issue | 40 | Pages | 13606-13614 |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
| Abstract | Detection of antigenic biomarkers present in trace amounts is of crucial importance for medical diagnosis. A parasitic disease, human toxocariasis, lacks an adequate diagnostic method despite its worldwide occurrence. The currently used serology tests may stay positive even years after a possibly unnoticed infection, whereas the direct detection of a re-infection or a still active infection remains a diagnostic challenge due to the low concentration of circulating parasitic antigens. We report a time-efficient sandwich immunosensor using small recombinant single-domain antibodies (nanobodies) derived from camelid heavy-chain antibodies specific to Toxocara canis antigens. An enhanced sensitivity to pg/mL levels is achieved by using a redox cycle consisting of a photocatalytic oxidation and electrochemical reduction steps. The photocatalytic oxidation is achieved by a photosensitizer generating singlet oxygen (1O2) that, in turn, readily reacts with p-nitrophenol enzymatically produced under alkaline conditions. The photooxidation produces benzoquinone that is electrochemically reduced to hydroquinone, generating an amperometric response. The light-driven process could be easily separated from the background, thus making amperometric detection more reliable. The proposed method for detection of the toxocariasis antigen marker shows superior performances compared to other detection schemes with the same nanobodies and outperforms by at least two orders of magnitude the assays based on regular antibodies, thus suggesting new opportunities for electrochemical immunoassays of challenging low levels of antigens. | ||||
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| Language | Wos | 000708550500025 | Publication Date | 2021-09-29 | |
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| ISSN |
0003-2700; 5206-882x | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.32 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.32 | |||
| Call Number | UA @ admin @ c:irua:181795 | Serial | 8290 | ||
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| Author | Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M.M.; Jappor, H.R.; Ghergherehchi, M.; Feghhi, S.A.H. | ||||
| Title | A Dirac-semimetal two-dimensional BeN4 : thickness-dependent electronic and optical properties | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 118 | Issue | 20 | Pages | 203103 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Motivated by the recent experimental realization of a two-dimensional (2D) BeN4 monolayer, in this study we investigate the structural, dynamical, electronic, and optical properties of a monolayer and few-layer BeN4 using first-principles calculations. The calculated phonon band dispersion reveals the dynamical stability of a free-standing BeN4 layer, while the cohesive energy indicates the energetic feasibility of the material. Electronic band dispersions show that monolayer BeN4 is a semi-metal whose conduction and valence bands touch each other at the Sigma point. Our results reveal that increasing the layer number from single to six-layers tunes the electronic nature of BeN4. While monolayer and bilayer structures display a semi-metallic behavior, structures thicker than that of three-layers exhibit a metallic nature. Moreover, the optical parameters calculated for monolayer and bilayer structures reveal that the bilayer can absorb visible light in the ultraviolet and visible regions better than the monolayer structure. Our study investigates the electronic properties of Dirac-semimetal BeN4 that can be an important candidate for applications in nanoelectronic and optoelectronic. Published under an exclusive license by AIP Publishing. | ||||
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| Language | Wos | 000691329900002 | Publication Date | 2021-05-20 | |
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| ISSN |
0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 3.411 | |||
| Call Number | UA @ admin @ c:irua:181725 | Serial | 6980 | ||
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| Author | Bafekry, A.; Sarsari, I.A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Nguyen, V.; Ghergherehchi, M. | ||||
| Title | Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Physics Letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 118 | Issue | 14 | Pages | 143102 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In this Letter, we explore the lattice, dynamical stability, and electronic and magnetic properties of FeTe bulk and FeX (X=S, Se, Te) monolayers using the density functional calculations. The phonon dispersion relation, elastic stability criteria, and cohesive energy results show the stability of studied FeX monolayers. The mechanical properties reveal that all FeX monolayers have a brittle nature. Furthermore, these structures are stable as we move down the 6A group in the periodic table, i.e., from S, Se, and Te. The stability and work function decrease as the electronegativity decreases. The spin-polarized electronic structures demonstrate that the FeTe monolayer has a total magnetization of 3.8 mu (B), which is smaller than the magnetization of FeTe bulk (4.7 mu (B)). However, FeSe and FeS are nonmagnetic monolayers. The FeTe monolayer can be a good candidate material for spin filter applications due to its electronic and magnetic properties. This study highlights the bright prospect for the application of FeX monolayers in electronic structures. | ||||
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| Language | Wos | 000637703700001 | Publication Date | 2021-04-07 | |
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| ISSN |
0003-6951; 1077-3118 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.411 | |||
| Call Number | UA @ admin @ c:irua:177731 | Serial | 6985 | ||
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| Author | Khalilov, U.; Neyts, E.C. | ||||
| Title | Mechanisms of selective nanocarbon synthesis inside carbon nanotubes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 72-78 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The possibility of confinement effects inside a carbon nanotube provides new application opportunities, e.g., growth of novel carbon nanostructures. However, the understanding the precise role of catalystfeedstock in the nanostructure synthesis is still elusive. In our simulation-based study, we investigate the Ni-catalyzed growth mechanism of encapsulated carbon nanostructures, viz. double-wall carbon nanotube and graphene nanoribbon, from carbon and hydrocarbon growth precursors, respectively. Specifically, we find that the tube and ribbon growth is determined by a catalyst-vs-feedstock competition effect. We compare our results, i.e., growth mechanism and structure morphology with all available theoretical and experimental data. Our calculations show that all encapsulated nanostructures contain metal (catalyst) atoms and such structures are less stable than their pure counterparts. Therefore, we study the purification mechanism of these structures. In general, this study opens a possible route to the controllable synthesis of tubular and planar carbon nanostructures for today’s nanotechnology. | ||||
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| Language | Wos | 000598371500009 | Publication Date | 2020-09-02 | |
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| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
| Notes | Fund of Scientific Research Flanders, 12M1318N ; Universiteit Antwerpen; Flemish Supercomputer Centre; Hercules Foundation; Flemish Government; The authors gratefully acknowledge the financial support from the Fund of Scientific Research Flanders (FWO), Belgium, Grant number 12M1318N. The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, Belgium. | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172459 | Serial | 6414 | ||
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| Author | Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. | ||||
| Title | Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 806-813 | |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, chains and junctions on the nanoparticle surface. Because of the typically long segregation time scale (up to ms), metadynamics simulations along the developed reaction coordinate are used to construct FES over a wide range of temperatures and carbon concentrations. The FES revealed the relative stability of different stages in the segregation process, and free energy barriers and rates of the individual steps could then be calculated and decomposed into enthalpic and entropic contributions. As the carbon concentration in the nickel nanoparticle increases, segregated carbon becomes more stable in terms of both enthalpy and entropy. The activation free energy of the reaction also decreases with the increase of carbon concentration, which can be mainly attributed to entropic effects. These insights and the methodology developed to obtain them improve our understanding of carbon segregation process across materials science in general, and the nucleation and growth of carbon nanotube in particular. | ||||
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| Language | Wos | 000598371500084 | Publication Date | 2020-09-25 | |
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| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
| Notes | Scientific Research, 19H02415 ; JSPS, 18J22727 ; Japan Society for the Promotion of Science; JSPS; JSPS; FWO; Research Foundation; Flanders, 12ZI420N ; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for 812 | Approved | Most recent IF: 6.337 | ||
| Call Number | PLASMANT @ plasmant @c:irua:172452 | Serial | 6421 | ||
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| Author | Kleshch, V.I.; Porshyn, V.; Orekhov, A.S.; Orekhov, A.S.; Lützenkirchen-Hecht, D.; Obraztsov, A.N. | ||||
| Title | Carbon single-electron point source controlled by Coulomb blockade | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 154-160 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | The Coulomb blockade effect is commonly used in solid state electronics for the control of electron flow at the single-particle level. Potentially, it allows the creation of single-electron point sources demanded for prospective electron microscopy instruments and other vacuum electronics devices. Here we realize this potential via creation of a stable point electron source composed of a carbon nanowire electrically coupled to a diamond nanotip by a tunnel junction. Using energy spectroscopy analysis, we characterize the electrons liberated from the nanometer scale carbon heterostructures in time and energy domains. Our experimental results demonstrate perfect agreement with theory prediction of Coulomb oscillations of the Fermi level in the nanowire and allow to determine the mechanisms of their suppression. Persistence of the oscillations at room temperature, high intensity field emission with currents up to 1 mA, and other characteristics of our emitters are very promising for practical realization of coherent single-electron guns. |
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| Language | Wos | 000598371500018 | Publication Date | 2020-09-06 | |
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| ISSN |
0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | Open Access | OpenAccess | |
| Notes | The work was supported by Russian Science Foundation (Project No. 19-72-10067). | Approved | Most recent IF: 6.337 | ||
| Call Number | EMAT @ emat @c:irua:175013 | Serial | 6670 | ||
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| Author | Pandey, T.; Covaci, L.; Peeters, F.M. | ||||
| Title | Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 551-559 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. | ||||
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| Language | Wos | 000598371500058 | Publication Date | 2020-09-17 | |
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0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 15 | Open Access | OpenAccess |
| Notes | ; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; | Approved | Most recent IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:175014 | Serial | 6700 | ||
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| Author | Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M. | ||||
| Title | Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 178 | Issue | Pages | 625-631 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved. | ||||
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| Language | Wos | 000648729800057 | Publication Date | 2021-03-26 | |
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0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 11 | Open Access | Not_Open_Access |
| Notes | Approved | Most recent IF: 6.337 | |||
| Call Number | UA @ admin @ c:irua:179033 | Serial | 7039 | ||
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| Author | Oliveira, M.C.; Yusupov, M.; Cordeiro, R.M.; Bogaerts, A. | ||||
| Title | Unraveling the permeation of reactive species across nitrated membranes by computer simulations | Type | A1 Journal Article;Reactive oxygen and nitrogen species | ||
| Year | 2021 | Publication | Computers In Biology And Medicine | Abbreviated Journal | Comput Biol Med |
| Volume | 136 | Issue | Pages | 104768 | |
| Keywords | A1 Journal Article;Reactive oxygen and nitrogen species; Nitro-oxidative stress; Molecular dynamics simulations; Nitrated membranes; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Reactive oxygen and nitrogen species (RONS) are involved in many biochemical processes, including nitrooxidative stress that causes cancer cell death, observed in cancer therapies such as photodynamic therapy and cold atmospheric plasma. However, their mechanisms of action and selectivity still remain elusive due to the complexity of biological cells. For example, it is not well known how RONS generated by cancer therapies permeate the cell membrane to cause nitro-oxidative damage. There are many studies dedicated to the permeation of RONS across native and oxidized membranes, but not across nitrated membranes, another lipid product also generated during nitro-oxidative stress. Herein, we performed molecular dynamics (MD) simulations to calculate the free energy barrier of RONS permeation across nitrated membranes. Our results show that hydrophilic RONS, such as hydroperoxyl radical (HO2) and peroxynitrous acid (ONOOH), have relatively low barriers compared to hydrogen peroxide (H2O2) and hydroxyl radical (HO), and are more prone to permeate the membrane than for the native or peroxidized membranes, and similar to aldehyde-oxidized membranes. Hydrophobic RONS like molecular oxygen (O2), nitrogen dioxide (NO2) and nitric oxide (NO) even have insignificant barriers for permeation. Compared to native and peroxidized membranes, nitrated membranes are more permeable, suggesting that we must not only consider oxidized membranes during nitro-oxidative stress, but also nitrated membranes, and their role in cancer therapies. | ||||
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| Language | Wos | 000696938800003 | Publication Date | 2021-08-17 | |
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| ISSN |
0010-4825 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.836 | Times cited | Open Access | OpenAccess | |
| Notes | We thank University of Antwerp and Coordination of Superior Level Staff Improvement (CAPES, Brazil) for the scholarship granted and for providing the computational resources needed for completion of this work. M. Yusupov acknowledges the Flanders Research Foundation (grant 1200219N) for financial support. | Approved | Most recent IF: 1.836 | ||
| Call Number | PLASMANT @ plasmant @c:irua:181082 | Serial | 6807 | ||
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| Author | Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. | ||||
| Title | Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art | Type | A1 Journal article | ||
| Year | 2021 | Publication | Coordination Chemistry Reviews | Abbreviated Journal | Coordin Chem Rev |
| Volume | 430 | Issue | Pages | 213655 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000615299000008 | Publication Date | 2020-12-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0010-8545 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.324 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 13.324 | |||
| Call Number | UA @ admin @ c:irua:176731 | Serial | 6715 | ||
| Permanent link to this record | |||||
| Author | Ryabova, A.S.; Istomin, S.Y.; Dosaev, K.A.; Bonnefont, A.; Hadermann, J.; Arkharova, N.A.; Orekhov, A.S.; Sena, R.P.; Saveleva, V.A.; Kerangueven, G.; Antipov, E., V.; Savinova, E.R.; Tsirlina, G.A. | ||||
| Title | Mn₂O₃ oxide with bixbyite structure for the electrochemical oxygen reduction reaction in alkaline media : highly active if properly manipulated | Type | A1 Journal article | ||
| Year | 2021 | Publication | Electrochimica Acta | Abbreviated Journal | Electrochim Acta |
| Volume | 367 | Issue | Pages | 137378 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We consider compositional and structural factors which can affect the activity of bixbyite alpha-Mn2O3 towards the oxygen reduction reaction (ORR) and the stability of this oxide in alkaline solution. We compare electrochemistry of undoped, Fe and Al-doped alpha-Mn2O3 with bixbyite structure and braunite Mn7SiO12 having bixbyite-related crystal structure, using the rotating disk electrode (RDE), the rotating ring-disk electrode (RRDE), and cyclic voltammetry (CV) techniques. All manganese oxides under study are stable in the potential range between the ORR onset and ca. 0.7 V vs. Reversible Hydrogen Electrode (RHE). It is found that any changes introduced in the bixbyite structure and/or composition of alpha-Mn2O3 lead to an activity drop in both the oxygen reduction and hydrogen peroxide reactions in this potential interval. For the hydrogen peroxide reduction reaction these modifications also result in a change in the nature of the rate-determining step. The obtained results confirm that due to its unique crystalline structure undoped alpha-Mn2O3 is the most ORR active (among currently available) Mn oxide catalyst and favor the assumption of the key role of the (111) surface of alpha-Mn2O3 in the very high activity of this material towards the ORR. (C) 2020 Elsevier Ltd. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000607621500013 | Publication Date | 2020-10-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0013-4686 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.798 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.798 | |||
| Call Number | UA @ admin @ c:irua:176080 | Serial | 6731 | ||
| Permanent link to this record | |||||
| Author | Stefan, G.; Hosu, O.; De Wael, K.; Jesus Lobo-Castanon, M.; Cristea, C. | ||||
| Title | Aptamers in biomedicine : selection strategies and recent advances | Type | A1 Journal article | ||
| Year | 2021 | Publication | Electrochimica Acta | Abbreviated Journal | Electrochim Acta |
| Volume | 376 | Issue | Pages | 137994 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) | ||||
| Abstract | Aptamers have come in the spotlight as bio-mimetic molecular recognition elements in the field of biomedicine due to various applications in diagnostics, drug delivery, therapeutics, and pharmaceutical analysis. Aptamers are composed of nucleic acid strands (DNA or RNA) that can specifically interact in a three-dimensional tailored design with the target molecule. The basic method to generate aptamers is Systematic Evolution of Ligands by Exponential Enrichment (SELEX). Recent technological advances in aptamer selection allow for faster and cheaper production of a new generation of high-affinity aptamers compared to the traditional SELEX, which can last up to several months. Rigorous characterization performed by multiple research groups endorsed several well-defined aptamer sequences. Binding affinity, nature of the biomolecular interactions and structural characterization are of paramount importance for aptamer screening and development of applications. However, remarkable challenges still need to be dealt with before the aptamers can make great contributions to the biomedical field. Poor specificity and sensitivity, questionable clinical use, low drug loading, in vivo stability and toxicity are only some of the identified challenges. This review accounts for the 30th celebration of the SELEX technology underlining the most important aptamers' achievements in the biomedical field within mostly the past five years. Aptamers' advantages over antibodies are discussed. Because of potential clinical translational utility, insights of remarkable developments in aptamer-based methods for diagnosis and monitoring of disease biomarkers and pharmaceuticals are discussed focusing on the recent studies (2015-2020). The current challenges and promising opportunities for aptamers for therapeutic and theragnostic purposes are also presented. (C) 2021 Elsevier Ltd. All rights reserved. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000634761900003 | Publication Date | 2021-02-22 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0013-4686 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.798 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.798 | |||
| Call Number | UA @ admin @ c:irua:177677 | Serial | 7491 | ||
| Permanent link to this record | |||||
| Author | Schram, J.; Thiruvottriyur Shanmugam, S.; Sleegers, N.; Florea, A.; Samyn, N.; van Nuijs, A.L.N.; De Wael, K. | ||||
| Title | Local conversion of redox inactive molecules into redox active ones : a formaldehyde based strategy for the electrochemical detection of illicit drugs containing primary and secondary amines | Type | A1 Journal article | ||
| Year | 2021 | Publication | Electrochimica Acta | Abbreviated Journal | Electrochim Acta |
| Volume | 367 | Issue | Pages | 137515 | |
| Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre | ||||
| Abstract | Electrochemical techniques have evidenced to be highly suitable for the development of portable, rapid and accurate screening methods for the detection of illicit drugs in seized samples. However, the redox inactivity of primary amines, one of the most common functional groups of illicit drugs, masks voltammetric detection in aqueous environment at carbon electrodes and, therefore, leads to false negative results if only these primary amines are present in the structures. This work explores the feasibility of a derivatisation approach that introduces formaldehyde in the measuring conditions in order to achieve methylation, via an Eschweiler-Clarke mechanism, of illicit drugs containing primary and secondary amines, using amphetamine (AMP) and methamphetamine (MET) as model molecules. As a result the electrochemical fingerprint is enriched and thereby the detectability enhanced. A combination of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOFMS) and square-wave voltammetric (SWV) measurements is employed to identify reaction products and link them to the observed redox peaks. Although an alkaline environment (pH 12.0) proved to increase the reaction yield, a richer electrochemical fingerprint (EF) is obtained in neutral conditions (pH 7.0). Similarly, the addition of formate improved the reaction conversion but reduced the EF by eliminating a redox peak that is attributed to side products formed in the absence of formate. To illustrate the applicability, the derivatisation strategy is applied to several prominent illicit drugs containing primary and secondary amines to demonstrate its EF enriching capabilities. Finally, real street samples from forensic seizures are analysed. Overall, this strategy unlocks the detectability of the hitherto undetectable AMP and other drugs only containing primary amines, while strongly facilitating the identification of MET and analogues. These findings are not limited to illicit drugs, the insights can ultimately be applied to other target molecules containing similar functional groups. (C) 2020 Published by Elsevier Ltd. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000607620700010 | Publication Date | 2020-11-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0013-4686 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.798 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 4.798 | |||
| Call Number | UA @ admin @ c:irua:176083 | Serial | 8177 | ||
| Permanent link to this record | |||||
| Author | Mendonça, C.D.; Khan, S.U.; Rahemi, V.; Verbruggen, S.W.; Machado, S.A.S.; De Wael, K. | ||||
| Title | Surface plasmon resonance-induced visible light photocatalytic TiO₂ modified with AuNPs for the quantification of hydroquinone | Type | A1 Journal article | ||
| Year | 2021 | Publication | Electrochimica Acta | Abbreviated Journal | Electrochim Acta |
| Volume | 389 | Issue | Pages | 138734 | |
| Keywords | A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | The impregnation of size-controlled gold nanoparticles (AuNPs) on an anatase TiO2 structure (AuNPs@TiO2) was studied for the photoelectrochemical detection of hydroquinone (HQ) under visible light illumination integrated into a flow injection analysis (FIA) setup. The crystalline form of TiO2 was preserved during synthesis and the homogeneous distribution of AuNPs over the TiO2 structure was confirmed. Its photoelectrocatalytic activity was improved due to the presence of AuNPs, preventing charge recombination in TiO2 and improving its light absorption ability by the surface plasmon resonance effect (SPR). The FIA system was used in order to significantly reduce the electrode fouling during electroanalysis through periodic washing steps of the electrode surface. During the amperometric detection process, reactive oxygen species (ROS), generated by visible light illumination of AuNPs@TiO2, participate in the oxidation process of HQ. The reduction of the oxidized form of HQ, i.e. benzoquinone (BQ) occurs by applying a negative potential and the measurable amperometric response will be proportional to the initial HQ concentration. The influencing parameters on the response of the amperometric photocurrent such as applied potential, flow rate and pH were investigated. The linear correlation between the amperometric response and the concentration of HQ was recorded (range 0.0125 – 1.0 µM) with a limit of detection (LOD) of 33.8 nM and sensitivity of 0.22 A M−1 cm−2. In this study, we illustrated for the first time that the impregnation of AuNPs in TiO2 allows the sensitive detection of phenolic substances under green laser illumination by using a photoelectrochemical flow system. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000687283100018 | Publication Date | 2021-06-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0013-4686 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.798 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 4.798 | |||
| Call Number | UA @ admin @ c:irua:178908 | Serial | 8626 | ||
| Permanent link to this record | |||||
| Author | De Paepe, J.; Clauwaert, P.; Gritti, M.C.; Ganigue, R.; Sas, B.; Vlaeminck, S.E.; Rabaey, K. | ||||
| Title | Electrochemical in situ pH control enables chemical-free full urine nitrification with concomitant nitrate extraction | Type | A1 Journal article | ||
| Year | 2021 | Publication | Environmental Science & Technology | Abbreviated Journal | Environ Sci Technol |
| Volume | 55 | Issue | 12 | Pages | 8287-8298 |
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Urine is a valuable resource for nutrient recovery. Stabilization is, however, recommended to prevent urea hydrolysis and the associated risk for ammonia volatilization, uncontrolled precipitation, and malodor. This can be achieved by alkalinization and subsequent biological conversion of urea and ammonia into nitrate (nitrification) and organics into CO2. Yet, without pH control, the extent of nitrification is limited as a result of insufficient alkalinity. This study explored the feasibility of an integrated electrochemical cell to obtain on-demand hydroxide production through water reduction at the cathode, compensating for the acidification caused by nitritation, thereby enabling full nitrification. To deal with the inherent variability of the urine influent composition and bioprocess, the electrochemical cell was steered via a controller, modulating the current based on the pH in the bioreactor. This provided a reliable and innovative alternative to base addition, enabling full nitrification while avoiding the use of chemicals, the logistics associated with base storage and dosing, and the associated increase in salinity. Moreover, the electrochemical cell could be used as an in situ extraction and concentration technology, yielding an acidic concentrated nitrate-rich stream. The make-up of the end product could be tailored by tweaking the process configuration, offering versatility for applications on Earth and in space. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000663939900052 | Publication Date | 2021-06-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0013-936x; 1520-5851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.198 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.198 | |||
| Call Number | UA @ admin @ c:irua:179779 | Serial | 7862 | ||
| Permanent link to this record | |||||
| Author | Alloul, A.; Cerruti, M.; Adamczyk, D.; Weissbrodt, D.G.; Vlaeminck, S.E. | ||||
| Title | Operational strategies to selectively produce purple bacteria for microbial protein in raceway reactors | Type | A1 Journal article | ||
| Year | 2021 | Publication | Environmental Science & Technology | Abbreviated Journal | Environ Sci Technol |
| Volume | 55 | Issue | 12 | Pages | 8278-8286 |
| Keywords | A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) | ||||
| Abstract | Purple non-sulfur bacteria (PNSB) show potential for microbial protein production on wastewater as animal feed. They offer good selectivity (i.e., low microbial diversity and high abundance of one species) when grown anaerobically in the light. However, the cost of closed anaerobic photobioreactors is prohibitive for protein production. Although open raceway reactors are cheaper, their feasibility to selectively grow PNSB is thus far unexplored. This study developed operational strategies to boost PNSB abundance in the biomass of a raceway reactor fed with volatile fatty acids. For a flask reactor run at a 2 day sludge retention time (SRT), matching the chemical oxygen demand (COD) loading rate to the removal rate in the light period prevented substrate availability during the dark period and increased the PNSB abundance from 50-67 to 88-94%. A raceway reactor run at a 2 day SRT showed an increased PNSB abundance from 14 to 56% when oxygen supply was reduced (no stirring at night). The best performance was achieved at the highest surface-to-volume ratio (10 m(2) m(-3) increased light availability) showing productivities up to 0.2 g protein L-1 day(-1) and a PNSB abundance of 78%. This study pioneered in PNSB-based microbial protein production in raceway reactors, yielding high selectivity while avoiding the combined availability of oxygen, COD, and darkness. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000663939900051 | Publication Date | 2021-06-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0013-936x; 1520-5851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.198 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 6.198 | |||
| Call Number | UA @ admin @ c:irua:179768 | Serial | 8334 | ||
| Permanent link to this record | |||||
| Author | Leinders, G.; Baldinozzi, G.; Ritter, C.; Saniz, R.; Arts, I.; Lamoen, D.; Verwerft, M. | ||||
| Title | Charge Localization and Magnetic Correlations in the Refined Structure of U3O7 | Type | A1 Journal article | ||
| Year | 2021 | Publication | Inorganic Chemistry | Abbreviated Journal | Inorg Chem |
| Volume | 60 | Issue | 14 | Pages | 10550-10564 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Atomic arrangements in the mixed-valence oxide U3O7 are refined from high-resolution neutron scattering data. The crystallographic model describes a long-range structural order in a U60O140 primitive cell (space group P42/n) containing distorted cuboctahedral oxygen clusters. By combining experimental data and electronic structure calculations accounting for spin–orbit interactions, we provide robust evidence of an interplay between charge localization and the magnetic moments carried by the uranium atoms. The calculations predict U3O7 to be a semiconducting solid with a band gap of close to 0.32 eV, and a more pronounced charge-transfer insulator behavior as compared to the well-known Mott insulator UO2. Most uranium ions (56 out of 60) occur in 9-fold and 10-fold coordinated environments, surrounding the oxygen clusters, and have a tetravalent (24 out of 60) or pentavalent (32 out of 60) state. The remaining uranium ions (4 out of 60) are not contiguous to the oxygen cuboctahedra and have a very compact, 8-fold coordinated environment with two short (2 × 1.93(3) Å) “oxo-type” bonds. The higher Hirshfeld charge and the diamagnetic character point to a hexavalent state for these four uranium ions. Hence, the valence state distribution corresponds to 24/60 × U(IV) + 32/60 U(V) + 4/60 U(VI). The tetravalent and pentavalent uranium ions are predicted to carry noncollinear magnetic moments (with amplitudes of 1.6 and 0.8 μB, respectively), resulting in canted ferromagnetic order in characteristic layers within the overall fluorite-related structure. | ||||
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| Language | Wos | 000675430900049 | Publication Date | 2021-07-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0020-1669 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.857 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support for this research was partly provided by the Energy Transition Fund of the Belgian FPS Economy (Project SF-CORMOD – Spent Fuel CORrosion MODeling). This work was performed in part using HPC resources from GENCI-IDRIS (Grants 2020-101450 and 2020-101601), and in part by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. GL thanks E. Suard and C. Schreinemachers for assistance during the neutron scattering experiments at the ILL. GB acknowledges V. Petříček for suggestions on using JANA2006. | Approved | Most recent IF: 4.857 | ||
| Call Number | EMAT @ emat @c:irua:179907 | Serial | 6801 | ||
| Permanent link to this record | |||||
| Author | Vanraes, P.; Bogaerts, A. | ||||
| Title | The essential role of the plasma sheath in plasma–liquid interaction and its applications—A perspective | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 129 | Issue | 22 | Pages | 220901 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| Abstract | Based on the current knowledge, a plasma–liquid interface looks and behaves very differently from its counterpart at a solid surface. Local processes characteristic to most liquids include a stronger evaporation, surface deformations, droplet ejection, possibly distinct mechanisms behind secondary electron emission, the formation of an electric double layer, and an ion drift-mediated liquid resistivity. All of them can strongly influence the interfacial charge distribution. Accordingly, the plasma sheath at a liquid surface is most likely unique in its own way, both with respect to its structure and behavior. However, insights into these properties are still rather scarce or uncertain, and more studies are required to further disclose them. In this Perspective, we argue why more research on the plasma sheath is not only recommended but also crucial to an accurate understanding of the plasma–liquid interaction. First, we analyze how the sheath regulates various elementary processes at the plasma–liquid interface, in terms of the electrical coupling, the bidirectional mass transport, and the chemistry between plasma and liquid phase. Next, these three regulatory functions of the sheath are illustrated for concrete applications. Regarding the electrical coupling, a great deal of attention is paid to the penetration of fields into biological systems due to their relevance for plasma medicine, plasma agriculture, and food processing. Furthermore, we illuminate the role of the sheath in nuclear fusion, nanomaterial synthesis, and chemical applications. As such, we hope to motivate the plasma community for more fundamental research on plasma sheaths at liquid surfaces. | ||||
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| Language | Wos | 000681700000013 | Publication Date | 2021-06-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | P.V. thanks Dr. Angela Privat Maldonado (University of Antwerp) for the fruitful discussions on Sec. III and Professor Mark J. Kushner (University of Michigan) for the interesting discussion on Ref. 198. | Approved | Most recent IF: 2.068 | ||
| Call Number | PLASMANT @ plasmant @c:irua:178814 | Serial | 6794 | ||
| Permanent link to this record | |||||
| Author | Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J. | ||||
| Title | Plasma–liquid interactions | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 130 | Issue | 20 | Pages | 200401 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-11-28 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979 | ISBN | Additional Links | UA library record | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | PLASMANT @ plasmant @c:irua:184245 | Serial | 6830 | ||
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| Author | Milošević, M.V.; Mandrus, D. | ||||
| Title | 2D quantum materials : magnetism and superconductivity | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 130 | Issue | 18 | Pages | 180401 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | |||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000720289900004 | Publication Date | 2021-11-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:184090 | Serial | 6963 | ||
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| Author | Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. | ||||
| Title | Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 129 | Issue | 15 | Pages | 155103 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. | ||||
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| Language | Wos | 000640620400003 | Publication Date | 2021-04-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:178233 | Serial | 6981 | ||
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| Author | Osca, J.; Sorée, B. | ||||
| Title | Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 130 | Issue | 13 | Pages | 133903 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing. | ||||
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| Language | Wos | 000755090400003 | Publication Date | 2021-10-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:186452 | Serial | 7034 | ||
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| Author | Karaaslan, Y.; Haskins, J.B.; Yapicioglu, H.; Sevik, C. | ||||
| Title | Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 129 | Issue | 22 | Pages | 224304 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing. | ||||
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| Language | Wos | 000692024300001 | Publication Date | 2021-06-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
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| ISSN |
0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:181618 | Serial | 8096 | ||
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| Author | Saiz, F.; Karaaslan, Y.; Rurali, R.; Sevik, C. | ||||
| Title | Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 129 | Issue | 15 | Pages | 155105 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations. | ||||
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| Language | Wos | 000641993600001 | Publication Date | 2021-04-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:178234 | Serial | 8112 | ||
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| Author | Sun, J.; Li, Y.; Karaaslan, Y.; Sevik, C.; Chen, Y. | ||||
| Title | Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 130 | Issue | 3 | Pages | 035301 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The structure and thermal boundary conductance of the wurtzite GaN/AlN (0001) interface are investigated using molecular dynamics simulation. Simulation results with three different empirical interatomic potentials have produced similar misfit dislocation networks and dislocation core structures. Specifically, the misfit dislocation network at the GaN/AlN interface is found to consist of pure edge dislocations with a Burgers vector of 1/3(1 (2) over bar 10) and the misfit dislocation core has an eight-atom ring structure. Although different interatomic potentials lead to different dislocation properties and thermal conductance values, all have demonstrated a significant effect of misfit dislocations on the thermal boundary conductance of the GaN/AlN (0001) interface. Published under an exclusive license by AIP Publishing. | ||||
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| Language | Wos | 000694725800001 | Publication Date | 2021-07-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | Open Access | Not_Open_Access | |
| Notes | Approved | Most recent IF: 2.068 | |||
| Call Number | UA @ admin @ c:irua:181623 | Serial | 8254 | ||
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| Author | Xi, J.; Yang, S.; Silvioli, L.; Cao, S.; Liu, P.; Chen, Q.; Zhao, Y.; Sun, H.; Hansen, J.N.; Haraldsted, J.-P.B.; Kibsgaard, J.; Rossmeisl, J.; Bals, S.; Wang, S.; Chorkendorff, I. | ||||
| Title | Highly active, selective, and stable Pd single-atom catalyst anchored on N-doped hollow carbon sphere for electrochemical H₂O₂ synthesis under acidic conditions | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Catalysis | Abbreviated Journal | J Catal |
| Volume | 393 | Issue | Pages | 313-323 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Single-atom catalysts (SACs) have recently attracted broad scientific interests due to their unique structural feature, the single-atom dispersion. Optimized electronic structure as well as high stability are required for single-atom catalysts to enable efficient electrochemical production of H2O2. Herein, we report a facile synthesis method that stabilizes atomic Pd species on the reduced graphene oxide/Ndoped carbon hollow carbon nanospheres (Pd1/N-C). Pd1/N-C exhibited remarkable electrochemical H2O2 production rate with high faradaic efficiency, reaching 80%. The single-atom structure and its high H2O2 production rate were maintained even after 10,000 cycle stability test. The existence of single-atom Pd as well as its coordination with N species is responsible for its high activity, selectivity, and stability. The N coordination number and substrate doping around Pd atoms are found to be critical for an optimized adsorption energy of intermediate *OOH, resulting in efficient electrochemical H2O2 production. (C) 2020 Elsevier Inc. All rights reserved. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000640923500003 | Publication Date | 2020-11-26 | |
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| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9517 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.844 | Times cited | 40 | Open Access | Not_Open_Access |
| Notes | This research was financially supported by the National Natural Science Foundation of China (No. 51772110), Natural Science Foundation of Hubei Province (No. 2019CFB539), Danmarks Innovationsfond within the ProActivE project (5160-00003B), Villum Foundation V-SUSTAIN grant 9455 to the Villum Center for the Science of Sustainable Fuels and Chemicals, the Carlsberg Foundation grant CF18-0435, the Institutional Research Program (2E30220) of the Korea Institute of Science and Technology (KIST), Shenzhen Science and Technology Plan under Grant (JCYJ20170818160751460) and the Open Project of Key Laboratory of Green Chemical Engineering Process of Ministry of Education (No. GCP20200205). The authors would like to acknowledge the Analytical and Testing Center of Huazhong University of Science and Technology and the Wuhan National Laboratory for Optoelectronics for SEM, TEM, Raman and XPS measurements. | Approved | Most recent IF: 6.844 | ||
| Call Number | UA @ admin @ c:irua:178321 | Serial | 6796 | ||
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| Author | Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W. | ||||
| Title | Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Chemical Physics | Abbreviated Journal | J Chem Phys |
| Volume | 154 | Issue | 4 | Pages | 044702 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Language | Wos | 000630495600001 | Publication Date | 2021-01-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN |
0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.965 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment. | Approved | Most recent IF: 2.965 | ||
| Call Number | EMAT @ emat @c:irua:177566 | Serial | 6748 | ||
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