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Author Reclusa, P.; Verstraelen, P.; Taverna, S.; Gunasekaran, M.; Pucci, M.; Pintelon, I.; Claes, N.; de Miguel-Pérez, D.; Alessandro, R.; Bals, S.; Kaushal, S.; Rolfo, C.
Title Improving extracellular vesicles visualization: From static to motion Type A1 Journal article
Year 2020 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk
Volume (up) 10 Issue 10 Pages 6494
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract In the last decade extracellular vesicles (EVs) have become a hot topic. The findings on EVs content and effects have made them a major field of interest in cancer research. EVs, are able to be internalized through integrins expressed in parental cells, in a tissue specific manner, as a key step of cancer progression and pre-metastatic niche formation. However, this specificity might lead to new opportunities in cancer treatment by using EVs as devices for drug delivery. For future applications of EVs in cancer, improved protocols and methods for EVs isolation and visualization are required. Our group has put efforts on developing a protocol, able to track the EVs for in vivo internalization analysis. We showed, for the first time, the videos of labeled EVs uptake by living lung cancer cells.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000562145000002 Publication Date 2020-04-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.6 Times cited 25 Open Access OpenAccess
Notes Marzia Pucci is supported by a “AIRC” (Associazione Italiana Ricerca sul Cancro) fellowship. “The Leica SP 8 (Hercules grant AUHA.15.12) microscope was funded by the Hercules Foundation of the Flemish Government.” DdM-P is funded by the University of Granada PhD grant and University of Granada international mobility grant 2018/19. Approved Most recent IF: 4.6; 2020 IF: 4.259
Call Number EMAT @ emat @c:irua:169234 Serial 6362
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Author Uytdenhouwen, Y.; Meynen, V.; Cool, P.; Bogaerts, A.
Title The Potential Use of Core-Shell Structured Spheres in a Packed-Bed DBD Plasma Reactor for CO2 Conversion Type A1 Journal article
Year 2020 Publication Catalysts Abbreviated Journal Catalysts
Volume (up) 10 Issue 5 Pages 530
Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This work proposes to use core-shell structured spheres to evaluate whether it allows to individually optimize bulk and surface effects of a packing material, in order to optimize conversion and energy efficiency. Different core-shell materials have been prepared by spray coating, using dense spheres (as core) and powders (as shell) of SiO2, Al2O3, and BaTiO3. The materials are investigated for their performance in CO2 dissociation and compared against a benchmark consisting of a packed-bed reactor with the pure dense spheres, as well as an empty reactor. The results in terms of CO2 conversion and energy efficiency show various interactions between the core and shell material, depending on their combination. Al2O3 was found as the best core material under the applied conditions here, followed by BaTiO3 and SiO2, in agreement with their behaviour for the pure spheres. Applying a thin shell layer on the cores showed equal performance between the different shell materials. Increasing the layer thickness shifts this behaviour, and strong combination effects were observed depending on the specific material. Therefore, this method of core-shell spheres has the potential to allow tuning of the packing properties more closely to the application by designing an optimal combination of core and shell.
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Publisher Place of Publication Editor
Language Wos 000546007000092 Publication Date 2020-05-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited Open Access
Notes Interreg, Project EnOp ; Fonds Wetenschappelijk Onderzoek, G.0254.14N ; Universiteit Antwerpen, Project SynCO2Chem ; We want to thank Jasper Lefevre (VITO) for assistance in the development of the coating suspension for the core-shell spheres. Approved Most recent IF: 3.9; 2020 IF: 3.082
Call Number PLASMANT @ plasmant @c:irua:169222 Serial 6364
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Author Marimuthu, P.; Razzokov, J.; Singaravelu, K.; Bogaerts, A.
Title Predicted Hotspot Residues Involved in Allosteric Signal Transmission in Pro-Apoptotic Peptide—Mcl1 Complexes Type A1 Journal article
Year 2020 Publication Biomolecules Abbreviated Journal Biomolecules
Volume (up) 10 Issue 8 Pages 1114
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Mcl1 is a primary member of the Bcl–2 family—anti–apoptotic proteins (AAP)—that is overexpressed in several cancer pathologies. The apoptotic regulation is mediated through the binding of pro-apoptotic peptides (PAPs) (e.g., Bak and Bid) at the canonical hydrophobic binding groove (CBG) of Mcl1. Although all PAPs form amphipathic α-helices, their amino acid sequences vary to different degree. This sequence variation exhibits a central role in the binding partner selectivity towards different AAPs. Thus, constructing a novel peptide or small organic molecule with the ability to mimic the natural regulatory process of PAP is essential to inhibit various AAPs. Previously reported experimental binding free energies (BFEs) were utilized in the current investigation aimed to understand the mechanistic basis of different PAPs targeted to mMcl1. Molecular dynamics (MD) simulations used to estimate BFEs between mMcl1—PAP complexes using Molecular Mechanics-Generalized Born Solvent Accessible (MMGBSA) approach with multiple parameters. Predicted BFE values showed an excellent agreement with the experiment (R2 = 0.92). The van–der Waals (ΔGvdw) and electrostatic (ΔGele) energy terms found to be the main energy components that drive heterodimerization of mMcl1—PAP complexes. Finally, the dynamic network analysis predicted the allosteric signal transmission pathway involves more favorable energy contributing residues. In total, the results obtained from the current investigation may provide valuable insights for the synthesis of a novel peptide or small organic inhibitor targeting Mcl1.
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Publisher Place of Publication Editor
Language Wos 000578895600001 Publication Date 2020-07-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2218-273X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes P.M. gratefully acknowledges the use of the bioinformatics infrastructure facility supported by Biocenter Finland and the CSC-IT Center for Science (Project: 2000461) for the computational facility; Jukka Lehtonen for the IT support; Mark Johnson (SBL) Åbo Akademi University for providing the lab support and Outi Salo-Ahen (Pharmacy) Åbo Akademi University and Olli T. Pentikäinen (Institute of Biomedicine) University of Turku, for their valuable support and discussion. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:170486 Serial 6396
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Author Mehta, P.; Barboun, P.M.; Engelmann, Y.; Go, D.B.; Bogaerts, A.; Schneider, W.F.; Hicks, J.C.
Title Plasma-Catalytic Ammonia Synthesis beyond the Equilibrium Limit Type A1 Journal article
Year 2020 Publication Acs Catalysis Abbreviated Journal Acs Catal
Volume (up) 10 Issue 12 Pages 6726-6734
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We explore the consequences of nonthermal plasma-activation on product yields in catalytic ammonia synthesis, a reaction that is equilibrium-limited at elevated temperatures. We employ a minimal microkinetic model that incorporates the influence of plasma-activation on N2 dissociation rates to predict NH3 yields into and across the equilibrium-limited regime. NH3 yields are predicted to exceed bulk thermodynamic equilibrium limits on materials that are thermal-rate-limited by N2 dissociation. In all cases, yields revert to bulk equilibrium at temperatures at which thermal reaction rates exceed plasma-activated ones. Beyond-equilibrium NH3 yields are observed in a packed bed dielectric barrier discharge reactor and exhibit sensitivity to catalytic material choice in a way consistent with model predictions. The approach and results highlight the opportunity to exploit synergies between nonthermal plasmas and catalysts to affect transformations at conditions inaccessible through thermal routes.
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Language Wos 000543663800015 Publication Date 2020-06-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.9 Times cited Open Access
Notes University of Notre Dame; Basic Energy Sciences, DE-SC-0016543 ; Air Force Office of Scientific Research, FA9550-18-1- 0157 ; This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Sustainable Ammonia Synthesis Program, under Award DE-SC-0016543 and by the U.S. Air Force Office of Scientific Research, under Award FA9550-18-1-0157. P.M. acknowledges support through the Eilers Graduate Fellowship for Energy Related Research from the University of Notre Dame. Computational resources were provided by the Notre Dame Center for Research Computing. We thank the Notre Dame Energy Materials Characterization Facility and the Notre Dame Integrated Imaging Facility for the use of the X-ray diffractometer and the transmission electron microscope, respectively. Approved Most recent IF: 12.9; 2020 IF: 10.614
Call Number PLASMANT @ plasmant @c:irua:170713 Serial 6405
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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 (up) 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.
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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 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.; Stampfl, C.; Peeters, F.M.
Title Dirac half-metallicity of thin PdCl₃ nanosheets : investigation of the effects of external fields, surface adsorption and defect engineering on the electronic and magnetic properties Type A1 Journal article
Year 2020 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk
Volume (up) 10 Issue 1 Pages 213-215
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract PdCl3 belongs to a novel class of Dirac materials with Dirac spin-gapless semiconducting characteristics. In this paper based, on first-principles calculations, we have systematically investigated the effect of adatom adsorption, vacancy defects, electric field, strain, edge states and layer thickness on the electronic and magnetic properties of PdCl3 (palladium trichloride). Our results show that when spin-orbital coupling is included, PdCl3 exhibits the quantum anomalous Hall effect with a non-trivial band gap of 24 meV. With increasing number of layers, from monolayer to bulk, a transition occurs from a Dirac half-metal to a ferromagnetic metal. On application of a perpendicular electrical field to bilayer PdCl3, we find that the energy band gap decreases with increasing field. Uniaxial and biaxial strain, significantly modifies the electronic structure depending on the strain type and magnitude. Adsorption of adatom and topological defects have a dramatic effect on the electronic and magnetic properties of PdCl3. In particular, the structure can become a metal (Na), half-metal (Be, Ca, Al, Ti, V, Cr, Fe and Cu with, respective, 0.72, 9.71, 7.14, 6.90, 9.71, 4.33 and 9.5 μB magnetic moments), ferromagnetic-metal (Sc, Mn and Co with 4.55, 7.93 and 2.0 μB), spin-glass semiconductor (Mg, Ni with 3.30 and 8.63 μB), and dilute-magnetic semiconductor (Li, K and Zn with 9.0, 9.0 and 5.80 μB magnetic moment, respectively). Single Pd and double Pd + Cl vacancies in PdCl3 display dilute-magnetic semiconductor characteristics, while with a single Cl vacancy, the material becomes a half-metal. The calculated optical properties of PdCl3 suggest it could be a good candidate for microelectronic and optoelectronics devices.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000562795700001 Publication Date 2020-01-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.6 Times cited 29 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). We are thankful for comments by Sevil Sarikurt from the department of physics in Dokuz Eylul University. In addition, we acknowledge OpenMX team for OpenMX code. ; Approved Most recent IF: 4.6; 2020 IF: 4.259
Call Number UA @ admin @ c:irua:169751 Serial 6483
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Author Grubova, I.Y.; Surmeneva, M.A.; Surmenev, R.A.; Neyts, E.C.
Title Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study Type A1 Journal article
Year 2020 Publication RSC advances Abbreviated Journal
Volume (up) 10 Issue 62 Pages 37800-37805
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Hydroxyapatite (HAP) is frequently used as biocompatible coating on Ti-based implants. In this context, the HAP-Ti adhesion is of crucial importance. Here, we report ab initio calculations to investigate the influence of Si incorporation into the amorphous calcium-phosphate (a-HAP) structure on the interfacial bonding mechanism between the a-HAP coating and an amorphous titanium dioxide (a-TiO2) substrate, contrasting two different density functionals: PBE-GGA, and DFT-D3, which are capable of describing the influence of the van der Waals (vdW) interactions. In particular, we discuss the effect of dispersion on the work of adhesion (W-ad), equilibrium geometries, and charge density difference (CDD). We find that replacement of P by Si in a-HAP (a-Si-HAP) with the creation of OH vacancies as charge compensation results in a significant increase in the bond strength between the coating and substrate in the case of using the PBE-GGA functional. However, including the vdW interactions shows that these forces considerably contribute to the W-ad. We show that the difference (W-ad – W-ad(vdW)) is on average more than 1.1 J m(-2) and 0.5 J m(-2) for a-HAP/a-TiO2 and a-Si-HAP/a-TiO2, respectively. These results reveal that including vdW interactions is essential for accurately describing the chemical bonding at the a-HAP/a-TiO2 interface.
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Publisher Place of Publication Editor
Language Wos 000583523300025 Publication Date 2020-10-14
Series Editor Series Title Abbreviated Series Title
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ISSN ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes ; The authors gratefully acknowledge financial support from the Russian president's grant MK-330.2020.8 and BOF Fellowships for International Joint PhD students funded by University of Antwerp (UAntwerp, project number 32545). The work was carried out at Tomsk Polytechnic University within the framework of Tomsk Polytechnic University Competitiveness Enhancement Program grant and in part using the Turing HPC infrastructure of the CalcUA core facility of the UAntwerp, a division of the Flemish Supercomputer Centre (VSC), funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerp, Belgium. ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:173603 Serial 6499
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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 (up) 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.
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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 Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172111 Serial 6553
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Author Rocha Segundo, I.; Landi Jr., S.; Margaritis, A.; Pipintakos, G.; Freitas, E.; Vuye, C.; Blom, J.; Tytgat, T.; Denys, S.; Carneiro, J.
Title Physicochemical and rheological properties of a transparent asphalt binder modified with nano-TiO₂ Type A1 Journal article
Year 2020 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel
Volume (up) 10 Issue 11 Pages 2152
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings (EMIB)
Abstract Transparent binder is used to substitute conventional black asphalt binder and to provide light-colored pavements, whereas nano-TiO2 has the potential to promote photocatalytic and self-cleaning properties. Together, these materials provide multifunction effects and benefits when the pavement is submitted to high solar irradiation. This paper analyzes the physicochemical and rheological properties of a transparent binder modified with 0.5%, 3.0%, 6.0%, and 10.0% nano-TiO2 and compares it to the transparent base binder and conventional and polymer modified binders (PMB) without nano-TiO2. Their penetration, softening point, dynamic viscosity, master curve, black diagram, Linear Amplitude Sweep (LAS), Multiple Stress Creep Recovery (MSCR), and Fourier Transform Infrared Spectroscopy (FTIR) were obtained. The transparent binders (base and modified) seem to be workable considering their viscosity, and exhibited values between the conventional binder and PMB with respect to rutting resistance, penetration, and softening point. They showed similar behavior to the PMB, demonstrating signs of polymer modification. The addition of TiO2 seemed to reduce fatigue life, except for the 0.5% content. Nevertheless, its addition in high contents increased the rutting resistance. The TiO2 modification seems to have little effect on the chemical functional indices. The best percentage of TiO2 was 0.5%, with respect to fatigue, and 10.0% with respect to permanent deformation.
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Language Wos 000593731700001 Publication Date 2020-10-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.3 Times cited Open Access
Notes Approved Most recent IF: 5.3; 2020 IF: 3.553
Call Number UA @ admin @ c:irua:172621 Serial 6580
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Author Van Velthoven, N.; Henrion, M.; Dallenes, J.; Krajnc, A.; Bugaev, A.L.; Liu, P.; Bals, S.; Soldatov, A.; Mali, G.; De Vos, D.E.
Title S,O-functionalized metal-organic frameworks as heterogeneous single-site catalysts for the oxidative alkenylation of arenes via C- H activation Type A1 Journal article
Year 2020 Publication Acs Catalysis Abbreviated Journal Acs Catal
Volume (up) 10 Issue 9 Pages 5077-5085
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Heterogeneous single-site catalysts can combine the R precise active site design of organometallic complexes with the efficient recovery of solid catalysts. Based on recent progress on homogeneous thioether ligands for Pd-catalyzed C-H activation reactions, we here develop a scalable metal-organic framework-based heterogeneous single-site catalyst containing S,O-moieties that increase the catalytic activity of Pd(II) for the oxidative alkenylation of arenes. The structure of the Pd@MOF-808-L1 catalyst was characterized in detail via solid-state nuclear magnetic resonance spectroscopy, N-2 physisorption, and high-angle annular dark field scanning transmission electron microscopy, and the structure of the isolated palladium active sites could be identified by X-ray absorption spectroscopy. A turnover frequency (TOF) of 8.4 h(-1) was reached after 1 h of reaction time, which was 3 times higher than the TOF of standard Pd(OAc)(2), ranking Pd@MOF-808-L1 among the most active heterogeneous catalysts ever reported for the nondirected oxidative alkenylation of arenes. Finally, we showed that the single-site catalyst promotes the oxidative alkenylation of a broad range of electron-rich arenes, and the applicability of this heterogeneous system was demonstrated by the gram-scale synthesis of industrially relevant products.
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Language Wos 000530090800026 Publication Date 2020-04-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2155-5435 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 12.9 Times cited 37 Open Access OpenAccess
Notes ; The research leading to these results has received funding from the NMBP-01-2016 Program of the European Union's Horizon 2020 Framework Program H2020/2014-2020/under grant agreement no [720996]. N.V.V. and D.E.D.V. thank the FWO for funding (1S32917N and G0F2320N). D.E.D.V. is grateful for KU Leuven's support in the frame of the CASAS Metusalem project and a C3 type project. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding no. P1-0021 and project no. N1-0079). A.L.B and A.V.S. acknowledge Russian Science Foundation grant no. 20-43-01015 for financial support. We thank Alexander Trigub and Alexey Veligzhanin for their support during the beamtime at Kurchatov Institute. We are indebted to Elizaveta Kamyshova and Anna Pnevskaya for their valuable help during EXAFS measurements. P.L. and S.B. thank European Research Council for the ERC Consolidator Grant 815128, REALNANO. Kassem Amro and Guillaume Gracy from Sikemia are gratefully acknowledged for providing ; sygma Approved Most recent IF: 12.9; 2020 IF: 10.614
Call Number UA @ admin @ c:irua:169530 Serial 6598
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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 (up) 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.
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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 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 (up) 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.
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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 Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172045 Serial 6644
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Author Canossa, S.; Graiff, C.; Crocco, D.; Predieri, G.
Title Water structures and packing efficiency in methylene blue cyanometallate salts Type A1 Journal article
Year 2020 Publication Crystals Abbreviated Journal Crystals
Volume (up) 10 Issue 7 Pages 558
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Crystal structure prediction is the holy grail of crystal engineering and is key to its ambition of driving the formation of solids based on the selection of their molecular constituents. However, this noble quest is hampered by the limited predictability of the incorporation of solvent molecules, first and foremost the ubiquitous water. In this context, we herein report the structure of four methylene blue cyanometallate phases, where anions with various shapes and charges influence the packing motif and lead to the formation of differently hydrated structures. Importantly, water molecules are observed to play various roles as isolated fillings, dimers, or an infinite network with up to 13 water molecules per repeating unit. Each crystal structure has been determined by single-crystal X-ray diffraction and evaluated with the aid of Hirshfeld surface analysis, focussing on the role of water molecules and the hierarchy of different classes of interactions in the overall supramolecular landscape of the crystals. Finally, the collected pieces of evidence are matched together to highlight the leading role of MB stacking and to derive an explanation for the observed hydration diversity based on the structural role of water molecules in the crystal architecture.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000554226900001 Publication Date 2020-07-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-4352 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.566 Times cited Open Access OpenAccess
Notes ; The Elettra Synchrotron (CNR Trieste) is gratefully acknowledged for the beamtime allocated at the beamline XRD1 (proposal nr 20175216). S.C. acknowledges the Research Foundation Flanders (FWO) for supporting his research (grant nr. 12ZV120N). ; Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:171279 Serial 6653
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Author Hillen, M.; Legrand, S.; Dirkx, Y.; Janssens, K.; van der Snickt, G.; Caen, J.; Steenackers, G.
Title Cluster analysis of IR thermography data for differentiating glass types in historical leaded-glass windows Type A1 Journal article
Year 2020 Publication Applied Sciences-Basel Abbreviated Journal Appl Sci-Basel
Volume (up) 10 Issue 12 Pages 4255-13
Keywords A1 Journal article; Engineering sciences. Technology; Antwerp Cultural Heritage Sciences (ARCHES); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Infrared thermography is a fast, non-destructive and contactless testing technique which is increasingly used in heritage science. The aim of this study was to assess the ability of infrared thermography, in combination with a data clustering approach, to differentiate between the different types of historical glass that were included in a colorless leaded-glass windows during previous restoration interventions. Inspection of the thermograms and the application of two data mining techniques on the thermal data, i.e., k-means clustering and hierarchical clustering, allowed identifying different groups of window panes that show a different thermal behavior. Both clustering approaches arrive at similar groupings of the glass with a clear separation of three types. However, the lead cames that hold the glass panes appear to have a substantial impact on the thermal behavior of the surrounding glass, thus preventing classification of the smallest glass panes. For the larger panes, this was not a critical issue as the center of the glass remained unaffected. Subtle visual color differences between panes, implying a variation in coloring metal ions, was not always distinguished by IRT. Nevertheless, data clustering assisted infrared thermography shows potential as an efficient and swift method for documenting the material intervention history of leaded-glass windows during or in preparation of conservation treatments.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000549351800001 Publication Date 2020-06-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2076-3417 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.7 Times cited Open Access
Notes Approved Most recent IF: 2.7; 2020 IF: 1.679
Call Number UA @ admin @ c:irua:170012 Serial 7674
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Author Do, N.H.; Pham, H.H.; Le, T.M.; Lauwaert, J.; Diels, L.; Verberckmoes, A.; Do, N.H.N.; Tran, V.T.; Le, P.K.
Title The novel method to reduce the silica content in lignin recovered from black liquor originating from rice straw Type A1 Journal article
Year 2020 Publication Scientific Reports Abbreviated Journal Sci Rep-Uk
Volume (up) 10 Issue 1 Pages 21263
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Difficulties in the production of lignin from rice straw because of high silica content in the recovered lignin reduce its recovery yield and applications as bio-fuel and aromatic chemicals. Therefore, the objective of this study is to develop a novel method to reduce the silica content in lignin from rice straw more effectively and selectively. The method is established by monitoring the precipitation behavior as well as the chemical structure of precipitate by single-stage acidification at different pH values of black liquor collected from the alkaline treatment of rice straw. The result illustrates the significant influence of pH on the physical and chemical properties of the precipitate and the supernatant. The simple two-step acidification of the black liquor at pilot-scale by sulfuric acid 20w/v% is applied to recover lignin at pH 9 and pH 3 and gives a percentage of silica removal as high as 94.38%. Following the developed process, the high-quality lignin could be produced from abundant rice straw at the industrial-scale.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000608856300027 Publication Date 2020-12-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.6 Times cited Open Access
Notes Approved Most recent IF: 4.6; 2020 IF: 4.259
Call Number UA @ admin @ c:irua:176054 Serial 8655
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Author Bal, K.M.; Bogaerts, A.; Neyts, E.C.
Title Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (up) 11 Issue 2 Pages 401-406
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at low temperature, is simulated by applying a specifically tailored bias potential. Our method can be readily applied to any (classical or quantum mechanical) MD setup at virtually no additional computational cost and allows the study of reactions of vibrationally excited molecules in nonequilibrium environments such as plasmas. In combination with enhanced sampling methods, the vibrational efficacy and mode selectivity of vibrationally stimulated reactions can then be quantified in terms of chemically relevant observables, such as reaction rates and apparent free energy barriers. We first validate our method for the prototypical hydrogen exchange reaction and then show how it can capture the effect of vibrational excitation on a symmetric SN2 reaction and radical addition on CO2.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000508473400008 Publication Date 2020-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited Open Access
Notes Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Departement Economie, Wetenschap en Innovatie van de Vlaamse Overheid; K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation − Flanders), Grant 12ZI420N, and through a TOP-BOF research project of the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government− department EWI. Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number PLASMANT @ plasmant @c:irua:165587 Serial 5442
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Author González-Rubio, G.; Milagres de Oliveira, T.; Albrecht, W.; Díaz-Núñez, P.; Castro-Palacio, J.C.; Prada, A.; González, R.I.; Scarabelli, L.; Bañares, L.; Rivera, A.; Liz-Marzán, L.M.; Peña-Rodríguez, O.; Bals, S.; Guerrero-Martínez, A.
Title Formation of Hollow Gold Nanocrystals by Nanosecond Laser Irradiation Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (up) 11 Issue 11 Pages 670-677
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The irradiation of spherical gold nanoparticles (AuNPs) with nanosecond laser pulses induces shape transformations yielding nanocrystals with an inner cavity. The concentration of the stabilizing surfactant, the use of moderate pulse fluences, and the size of the irradiated AuNPs determine the efficiency of the process and the nature of the void. Hollow nanocrystals are obtained when molecules from the surrounding medium (e.g., water and organic matter derived from the surfactant) are trapped during laser pulse irradiation. These experimental observations suggest the existence of a subtle balance between the heating and cooling processes experienced by the nanocrystals, which induce their expansion and subsequent recrystallization keeping exogenous matter inside. The described approach provides valuable insight into the mechanism of interaction of pulsed nanosecond laser with AuNPs, along with interesting prospects for the development of hollow plasmonic nanoparticles with potential applications related to gas and liquid storage at the nanoscale.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000512223400012 Publication Date 2020-02-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 15 Open Access OpenAccess
Notes This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00, PGC2018-096444-B-I00, ENE2015-70300-C3-3, and MAT2017-86659-R), the EUROfusion Consortium (Grant ENR-IFE19.CCFE-01) and the Madrid Regional Government (Grants P2018/NMT-4389 and P2018/EMT-4437). This project has received funding from the European Commission (grant 731019, EUSMI & grant 823717, ESTEEM3). The publication is based also upon work from COST Action TUMIEE (CA17126). The facilities provided by the Center for Ultrafast Lasers at Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by the Centro de Supercomputacion y Visualizacion de Madrid (CeSViMa). L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant MDM-2017-0720). This project has also received funding from the European Research Council (ERC Consolidator Grant 815128, REALNANO). W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (Grant 797153, SOPMEN). A.P. and R.I.G. acknowledge the support of FONDECYT under Grants 3190123 and 11180557 and Financiamiento Basal para Centros Cientificos y Tecnologicos de Excelencia FB-0807. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).; sygma; esteem3JRA; esteem3reported Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number EMAT @ emat @c:irua:166504 Serial 6334
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Author Quan, L.N.; Ma, D.; Zhao, Y.; Voznyy, O.; Yuan, H.; Bladt, E.; Pan, J.; de Arquer, F.P.G.; Sabatini, R.; Piontkowski, Z.; Emwas, A.-H.; Todorovic, P.; Quintero-Bermudez, R.; Walters, G.; Fan, J.Z.; Liu, M.; Tan, H.; Saidaminov, M., I; Gao, L.; Li, Y.; Anjum, D.H.; Wei, N.; Tang, J.; McCamant, D.W.; Roeffaers, M.B.J.; Bals, S.; Hofkens, J.; Bakr, O.M.; Lu, Z.-H.; Sargent, E.H.
Title Edge stabilization in reduced-dimensional perovskites Type A1 Journal article
Year 2020 Publication Nature Communications Abbreviated Journal Nat Commun
Volume (up) 11 Issue 1 Pages 170
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Reduced-dimensional perovskites are attractive light-emitting materials due to their efficient luminescence, color purity, tunable bandgap, and structural diversity. A major limitation in perovskite light-emitting diodes is their limited operational stability. Here we demonstrate that rapid photodegradation arises from edge-initiated photooxidation, wherein oxidative attack is powered by photogenerated and electrically-injected carriers that diffuse to the nanoplatelet edges and produce superoxide. We report an edge-stabilization strategy wherein phosphine oxides passivate unsaturated lead sites during perovskite crystallization. With this approach, we synthesize reduced-dimensional perovskites that exhibit 97 +/- 3% photoluminescence quantum yields and stabilities that exceed 300 h upon continuous illumination in an air ambient. We achieve green-emitting devices with a peak external quantum efficiency (EQE) of 14% at 1000 cd m(-2); their maximum luminance is 4.5 x 10(4) cd m(-2) (corresponding to an EQE of 5%); and, at 4000 cd m(-2), they achieve an operational half-lifetime of 3.5 h.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000551458200001 Publication Date 2020-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 16.6 Times cited 147 Open Access OpenAccess
Notes ; This publication is based in part on work supported by an award (KUS-11-009-21) from the King Abdullah University of Science and Technology (KAUST), by the Ontario Research Fund Research Excellence Program, by the Ontario Research Fund (ORF), by the Natural Sciences and Engineering Research Council (NSERC) of Canada, and by the US Department of Navy, Office of Naval Research (Grant Award No. N00014-17-12524). H.Y. acknowledges the Research Foundation-Flanders (FWO Vlaanderen) for a postdoctoral fellowship. E.B. gratefully acknowledges financial support by the Research Foundation-Flanders (FWO Vlaanderen). S.B. acknowledges financial support from European Research Council (ERC Starting Grant #815128-REALNANO). M.B.J.R. and J.H. acknowledge the Research Foundation-Flanders (FWO, Grants G.0962.13, G.0B39.15, AKUL/11/14 and G0H6316N), KU Leuven Research Fund (C14/15/053) and the European Research Council under the European Union's Seventh Framework Programme (FP/2007-2013)/ ERC Grant Agreement No. [307523], ERC-Stg LIGHT to M.B.J.R. DFT calculations were performed on the IBM BlueGene Q supercomputer with support from the Southern Ontario Smart Computing Innovation Platform (SOSCIP). M.I.S. acknowledges the Banting Postdoctoral Fellowship program from the Natural Sciences and Engineering Research Council of Canada (NSERC). H.T. acknowledges the Netherlands Organisation for Scientific Research (NWO) for a Rubicon grant (680-50-1511). ; sygma Approved Most recent IF: 16.6; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:171327 Serial 6496
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Author Choisez, L.; Ding, L.; Marteleur, M.; Idrissi, H.; Pardoen, T.; Jacques, P.J.
Title High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy Type A1 Journal article
Year 2020 Publication Nature Communications Abbreviated Journal Nat Commun
Volume (up) 11 Issue 1 Pages 2110
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band.
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Publisher Place of Publication Editor
Language Wos 000558816700010 Publication Date 2020-04-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 16.6 Times cited 1 Open Access OpenAccess
Notes ; The Fonds National de Recherche Scientifique FNRS is gratefully acknowledged for the grant no. T.0127.19, the research grant of L.C. and the research mandate of H.I. The authors are thankful to J. Adrien and E. Maire for their help with the X-ray tomography analysis, to J.D. Embury for the fruitful discussions and to F. Prima for provisioning the material. ; Approved Most recent IF: 16.6; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:171318 Serial 6536
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Author Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
Title Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (up) 11 Issue 17 Pages 7363-7370
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000569375400061 Publication Date 2020-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 35 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number UA @ admin @ c:irua:171996 Serial 6546
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Author Bourgeois, L.; Zhang, Y.; Zhang, Z.; Chen, Y.; Medhekar, N., V
Title Transforming solid-state precipitates via excess vacancies Type A1 Journal article
Year 2020 Publication Nature Communications Abbreviated Journal Nat Commun
Volume (up) 11 Issue 1 Pages 1248
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Many phase transformations associated with solid-state precipitation look structurally simple, yet, inexplicably, take place with great difficulty. A classic case of difficult phase transformations is the nucleation of strengthening precipitates in high-strength lightweight aluminium alloys. Here, using a combination of atomic-scale imaging, simulations and classical nucleation theory calculations, we investigate the nucleation of the strengthening phase theta' onto a template structure in the aluminium-copper alloy system. We show that this transformation can be promoted in samples exhibiting at least one nanoscale dimension, with extremely high nucleation rates for the strengthening phase as well as for an unexpected phase. This template-directed solid-state nucleation pathway is enabled by the large influx of surface vacancies that results from heating a nanoscale solid. Template-directed nucleation is replicated in a bulk alloy as well as under electron irradiation, implying that this difficult transformation can be facilitated under the general condition of sustained excess vacancy concentrations.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000549162600025 Publication Date 2020-03-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 16.6 Times cited 5 Open Access OpenAccess
Notes ; The authors are indebted to Matthew Weyland for his expert advice on aberrationcorrected scanning transmission electron microscopy. L.B. would like to acknowledge initial discussions with B.C. Muddle and J.F. Nie many years ago regarding the possible thermodynamic role of vacancies in solid-state precipitation. The authors acknowledge funding from the Australian Research Council (LE0454166, LE110100223), the Victorian State Government and Monash University for instrumentation, and use of the facilities within the Monash Centre for Electron Microscopy. The authors thank Flame Burgmann, Dougal McCulloch and Edwin Mayes for access to and assistance at the Microscopy and Microanalysis Facility at RMIT University. L.B. and N.M. acknowledge the financial support of the Australian Research Council (DP150100558). Authors also gratefully acknowledge the computational support from MonARCH, MASSIVE and the National Computing Infrastructure and Pawsey Supercomputing Centre. ZZ and YZ are thankful to Monash University for a Monash Graduate Scholarship, a Monash International Postgraduate Research Scholarship. Z.Z. is grateful for a Monash Centre for Electron Microscopy Postgraduate Scholarship. The authors are grateful to Anita Hill for advice. ; Approved Most recent IF: 16.6; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:170797 Serial 6635
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Author Leemans, J.; Singh, S.; Li, C.; Ten Brinck, S.; Bals, S.; Infante, I.; Moreels, I.; Hens, Z.
Title Near-Edge Ligand Stripping and Robust Radiative Exciton Recombination in CdSe/CdS Core/Crown Nanoplatelets Type A1 Journal article
Year 2020 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume (up) 11 Issue 9 Pages 3339-3344
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract We address the relation between surface chemistry and optoelectronic properties in semiconductor nanocrystals using core/crown CdSe/CdS nanoplatelets passivated by cadmium oleate (Cd(Ol)2) as model systems. We show that addition of butylamine to a nanoplatelet (NPL) dispersion maximally displaces ∼40% of the original Cd(Ol)2 capping. On the basis of density functional theory simulations, we argue that this behavior reflects the preferential displacement of Cd(Ol)2 from (near)-edge surface sites. Opposite from CdSe core NPLs, core/crown NPL dispersions can retain 45% of their initial photoluminescence efficiency after ligand displacement, while radiative exciton recombination keeps dominating the luminescent decay. Using electron microscopy observations, we assign this robust photoluminescence to NPLs with a complete CdS crown, which prevents charge carrier trapping in the near-edge surface sites created by ligand displacement. We conclude that Z-type ligands such as cadmium carboxylates can provide full electronic passivation of (100) facets yet are prone to displacement from (near)-edge surface sites.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000535177500024 Publication Date 2020-05-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1948-7185 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.7 Times cited 24 Open Access OpenAccess
Notes Universiteit Gent, GOA 01G01019 ; Fonds Wetenschappelijk Onderzoek, 17006602 FWO17/PDO/184 ; H2020 European Research Council, 714876 Phocona 815128 Realnano ; SIM-Flanders, SBO-QDOCCO ; Z.H. and S.B. acknowledge support by SIM-Flanders (SBO-QDOCCO). Z.H. acknowledges support by FWO-Vlaanderen (research project 17006602). Z.H. and I.M. acknowledge support by Ghent University (GOA n◦ 01G01019). J.L. acknowledges FWO-vlaanderen for a fellowship (SB PhD fellow at FWO). Sh.S acknowledges FWO postdoctoral funding (FWO17/PDO/184). This project has further received funding from the European Research Counsil under the European Union’s Horizon 2020 research and innovation programme (ERC Consolidator grant no. 815128 REALNANO and starting grant no. 714876 PHOCONA).; sygma Approved Most recent IF: 5.7; 2020 IF: 9.353
Call Number EMAT @ emat @c:irua:173994 Serial 6657
Permanent link to this record
 
 
Author Haug, C.; Ruebeling, F.; Kashiwar, A.; Gumbsch, P.; Kübel, C.; Greiner, C.
Title Early deformation mechanisms in the shear affected region underneath a copper sliding contact Type A1 Journal article
Year 2020 Publication Nature Communications Abbreviated Journal Nat Commun
Volume (up) 11 Issue 1 Pages 839-8
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Dislocation mediated plastic deformation decisively influences the friction coefficient and the microstructural changes at many metal sliding interfaces during tribological loading. This work explores the initiation of a tribologically induced microstructure in the vicinity of a copper twin boundary. Two distinct horizontal dislocation traces lines (DTL) are observed in their interaction with the twin boundary beneath the sliding interface. DTL formation seems unaffected by the presence of the twin boundary but the twin boundary acts as an indicator of the occurring deformation mechanisms. Three concurrent elementary processes can be identified: simple shear of the subsurface area in sliding direction, localized shear at the primary DTL and crystal rotation in the layers above and between the DTLs around axes parallel to the transverse direction. Crystal orientation analysis demonstrates a strong compatibility of these proposed processes. Quantitatively separating these different deformation mechanisms is crucial for future predictive modeling of tribological contacts.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos Publication Date 2020-02-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2041-1723 ISBN Additional Links UA library record
Impact Factor 16.6 Times cited Open Access
Notes Approved Most recent IF: 16.6; 2020 IF: 12.124
Call Number UA @ admin @ c:irua:183619 Serial 6863
Permanent link to this record
 
 
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 (up) 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.
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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 Most recent IF: 3.9; 2020 IF: 1.789
Call Number ENM @ enm @c:irua:170074 Serial 6382
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Author Agrawal, H.; Patra, B.K.; Altantzis, T.; De Backer, A.; Garnett, E.C.
Title Quantifying Strain and Dislocation Density at Nanocube Interfaces after Assembly and Epitaxy Type A1 Journal article
Year 2020 Publication Acs Applied Materials & Interfaces Abbreviated Journal Acs Appl Mater Inter
Volume (up) 12 Issue 7 Pages 8788-8794
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Abstract Nanoparticle self-assembly and epitaxy are utilized extensively to make 1D and 2D structures with complex shapes. High-resolution transmission electron microscopy (HRTEM) has shown that single-crystalline interfaces can form, but little is known about the strain and dislocations at these interfaces. Such information is critically important for applications: drastically reducing

dislocation density was the key breakthrough enabling widespread implementation of light-emitting diodes, while strain engineering has been fundamental to modern high-performance transistors, solar cells, and thermoelectrics. In this work, the interfacial defect and strain formation after selfassembly and room temperature epitaxy of 7 nm Pd nanocubes capped with polyvinylpyrrolidone (PVP) is examined. It is observed that, during ligand removal, the cubes move over large distances on the substrate, leading to both spontaneous self-assembly and epitaxy to form single crystals. Subsequently, atomically resolved images are used to quantify the strain and dislocation density at the epitaxial interfaces between cubes with different lateral and angular misorientations. It is shown that dislocation- and strain-free interfaces form when the nanocubes align parallel to each other. Angular misalignment between adjacent cubes does not necessarily lead to grain boundaries but does cause dislocations, with higher densities associated with larger rotations.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000515214300101 Publication Date 2020-02-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1944-8244 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.5 Times cited Open Access OpenAccess
Notes Fonds Wetenschappelijk Onderzoek; H2020 Research Infrastructures, 731019 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 14846 ; The work at AMOLF is part of the research program of the “Nederlandse Organisatie voor Wetenschappelijk Onderzoek” (NWO). This work was supported by the NWO VIDI grant (project no. 14846). The authors would like to thank Reinout Jaarsma and Dr. Sven Askes for helping with the XPS measurements. A.D.B. acknowledges a postdoctoral grant from the research foundation Flanders (FWO). The authors acknowledge financial support from the European Commission under the Horizon 2020 Programme by means of the grant agreement no. 731019 EUSMI. Approved Most recent IF: 9.5; 2020 IF: 7.504
Call Number EMAT @ emat @c:irua:167770 Serial 6398
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Author Das, P.P.; Guzzinati, G.; Coll, C.; Gomez Perez, A.; Nicolopoulos, S.; Estrade, S.; Peiro, F.; Verbeeck, J.; Zompra, A.A.; Galanis, A.S.
Title Reliable Characterization of Organic & Pharmaceutical Compounds with High Resolution Monochromated EEL Spectroscopy Type A1 Journal article
Year 2020 Publication Polymers Abbreviated Journal Polymers-Basel
Volume (up) 12 Issue 7 Pages 1434
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Organic and biological compounds (especially those related to the pharmaceutical industry) have always been of great interest for researchers due to their importance for the development of new drugs to diagnose, cure, treat or prevent disease. As many new API (active pharmaceutical ingredients) and their polymorphs are in nanocrystalline or in amorphous form blended with amorphous polymeric matrix (known as amorphous solid dispersion—ASD), their structural identification and characterization at nm scale with conventional X-Ray/Raman/IR techniques becomes difficult. During any API synthesis/production or in the formulated drug product, impurities must be identified and characterized. Electron energy loss spectroscopy (EELS) at high energy resolution by transmission electron microscope (TEM) is expected to be a promising technique to screen and identify the different (organic) compounds used in a typical pharmaceutical or biological system and to detect any impurities present, if any, during the synthesis or formulation process. In this work, we propose the use of monochromated TEM-EELS, to analyze selected peptides and organic compounds and their polymorphs. In order to validate EELS for fingerprinting (in low loss/optical region) and by further correlation with advanced DFT, simulations were utilized.
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Language Wos 000556786700001 Publication Date 2020-06-27
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ISSN 2073-4360 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.364 Times cited 6 Open Access OpenAccess
Notes C.C., F.P., S.E. acknowledges the Spanish government for projects MAT2016-79455-P, Research Network RED2018-102609-T and the FPI (BES-2017-080045) grant of Ministerio de Ciència, Innovación y Universidades. G.G. acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek—Vlaanderen (FWO). P.P.D., A.G.P., S.N. gratefully acknowledge much helpful discussion on EELS study for organic compounds with Dr. Andrey Chuvilin (CIC NANOGUNE, Donostia—San Sebastian, Spain). The authors also acknowledge Raúl Arenal (University de Zaragoza, Spain) for useful discussion on EELS. The authors acknowledge also Ulises Julio Amador Elizondo (Universidad CEU San Pablo, Spain) for kindly provide the aripiprazole and piroxicam samples for EELS study.; EUSMI_TA; Approved Most recent IF: NA
Call Number EMAT @ emat @c:irua:170603 Serial 6400
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Author Privat-Maldonado, A.; Bogaerts, A.
Title Plasma in Cancer Treatment Type Editorial
Year 2020 Publication Cancers Abbreviated Journal Cancers
Volume (up) 12 Issue 9 Pages 2617
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cancer is the second leading cause of death worldwide, and while science has advanced significantly to improve the treatment outcome and quality of life in cancer patients, there are still many issues with the current therapies, such as toxicity and the development of resistance to treatment [...]
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Language Wos 000581447500001 Publication Date 2020-09-14
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ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:172460 Serial 6413
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Author Verloy, R.; Privat-Maldonado, A.; Smits, E.; Bogaerts, A.
Title Cold Atmospheric Plasma Treatment for Pancreatic Cancer–The Importance of Pancreatic Stellate Cells Type A1 Journal article
Year 2020 Publication Cancers Abbreviated Journal Cancers
Volume (up) 12 Issue 10 Pages 2782
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
Abstract Pancreatic ductal adenocarcinoma (PDAC) is a lethal disease with low five-year survival rates of 8% by conventional treatment methods, e.g., chemotherapy, radiotherapy, and surgery. PDAC shows high resistance towards chemo- and radiotherapy and only 15–20% of all patients can have surgery. This disease is predicted to become the third global leading cause of cancer death due to its significant rise in incidence. Therefore, the development of an alternative or combinational method is necessary to improve current approaches. Cold atmospheric plasma (CAP) treatments could offer multiple advantages to this emerging situation. The plasma-derived reactive species can induce oxidative damage and a cascade of intracellular signaling pathways, which could lead to cell death. Previous reports have shown that CAP treatment also influences cells in the tumor microenvironment, such as the pancreatic stellate cells (PSCs). These PSCs, when activated, play a crucial role in the propagation, growth and survival of PDAC tumors. However, the effect of CAP on PSCs is not yet fully understood. This review focuses on the application of CAP for PDAC treatment and the importance of PSCs in the response to treatment.
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Language Wos 000584150700001 Publication Date 2020-09-28
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ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Server Medical Art templates were used for creating figures. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:172454 Serial 6418
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Author Lin, A.; Stapelmann, K.; Bogaerts, A.
Title Advances in Plasma Oncology toward Clinical Translation Type Editorial
Year 2020 Publication Cancers Abbreviated Journal Cancers
Volume (up) 12 Issue 11 Pages 3283
Keywords Editorial; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract This Special Issue on “Advances in Plasma Oncology Toward Clinical Translation” aims to bring together cutting-edge research papers within the field in the context of clinical translation and application [...]
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Language Wos 000592876800001 Publication Date 2020-11-06
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ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:173858 Serial 6434
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Author Clemen, R.; Heirman, P.; Lin, A.; Bogaerts, A.; Bekeschus, S.
Title Physical Plasma-Treated Skin Cancer Cells Amplify Tumor Cytotoxicity of Human Natural Killer (NK) Cells Type A1 Journal article
Year 2020 Publication Cancers Abbreviated Journal Cancers
Volume (up) 12 Issue 12 Pages 3575
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Skin cancers have the highest prevalence of all human cancers, with the most lethal forms being squamous cell carcinoma and malignant melanoma. Besides the conventional local treatment approaches like surgery and radiotherapy, cold physical plasmas are emerging anticancer tools. Plasma technology is used as a therapeutic agent by generating reactive oxygen species (ROS). Evidence shows that inflammation and adaptive immunity are involved in cancer-reducing effects of plasma treatment, but the role of innate immune cells is still unclear. Natural killer (NK)-cells interact with target cells via activating and inhibiting surface receptors and kill in case of dominating activating signals. In this study, we investigated the effect of cold physical plasma (kINPen) on two skin cancer cell lines (A375 and A431), with non-malignant HaCaT keratinocytes as control, and identified a plasma treatment time-dependent toxicity that was more pronounced in the cancer cells. Plasma treatment also modulated the expression of activating and inhibiting receptors more profoundly in skin cancer cells compared to HaCaT cells, leading to significantly higher NK-cell killing rates in the tumor cells. Together with increased pro-inflammatory mediators such as IL-6 and IL-8, we conclude that plasma treatment spurs stress responses in skin cancer cells, eventually augmenting NK-cell activity.
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Language Wos 000601901900001 Publication Date 2020-11-30
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ISSN 2072-6694 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes This work was funded by the German Federal Ministry of Education and Research (BMBF), grant numbers 03Z22DN11 and 03Z22Di1; The authors acknowledge the technical assistance of Eric Freund, Julia Berner, Sanjeev Kumar Sagwal, Christina Wolff, Felix Niessner, Walison Brito, and Lea Miebach. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:173863 Serial 6442
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