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Author Robert, Hl.; Lobato, I.; Lyu, Fj.; Chen, Q.; Van Aert, S.; Van Dyck, D.; Müller-Caspary, K.
Title Dynamical diffraction of high-energy electrons investigated by focal series momentum-resolved scanning transmission electron microscopy at atomic resolution Type A1 Journal article
Year 2022 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 233 Issue Pages 113425
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Abstract We report a study of scattering dynamics in crystals employing momentum-resolved scanning transmission

electron microscopy under varying illumination conditions. As we perform successive changes of the probe

focus, multiple real-space signals are obtained in dependence of the shape of the incident electron wave.

With support from extensive simulations, each signal is shown to be characterised by an optimum focus for

which the contrast is maximum and which differs among different signals. For instance, a systematic focus

mismatch is found between images formed by high-angle scattering, being sensitive to thickness and chemical

composition, and the first moment in diffraction space, being sensitive to electric fields. It follows that a single

recording at one specific probe focus is usually insufficient to characterise materials comprehensively. Most

importantly, we demonstrate in experiment and simulation that the second moment (
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000734396800009 Publication Date 2021-11-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.2 Times cited Open Access OpenAccess
Notes We thank Dr. Florian Winkler for valuable discussions and experimental work at the early stages of this study. This work was supported by the Initiative and Network Fund of the Helmholtz Association (Germany) under contracts VH-NG-1317 and ZT-I-0025. This project furthermore received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement No. 770887). Approved Most recent IF: 2.2
Call Number EMAT @ emat @c:irua:184833 Serial 6898
Permanent link to this record
 
 
Author Jannis, D.; Hofer, C.; Gao, C.; Xie, X.; Béché, A.; Pennycook, Tj.; Verbeeck, J.
Title Event driven 4D STEM acquisition with a Timepix3 detector: Microsecond dwell time and faster scans for high precision and low dose applications Type A1 Journal article
Year 2022 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 233 Issue Pages 113423
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Four dimensional scanning transmission electron microscopy (4D STEM) records the scattering of electrons in a material in great detail. The benefits offered by 4D STEM are substantial, with the wealth of data it provides facilitating for instance high precision, high electron dose efficiency phase imaging via centre of mass or ptychography based analysis. However the requirement for a 2D image of the scattering to be recorded at each probe position has long placed a severe bottleneck on the speed at which 4D STEM can be performed. Recent advances in camera technology have greatly reduced this bottleneck, with the detection efficiency of direct electron detectors being especially well suited to the technique. However even the fastest frame driven pixelated detectors still significantly limit the scan speed which can be used in 4D STEM, making the resulting data susceptible to drift and hampering its use for low dose beam sensitive applications. Here we report the development of the use of an event driven Timepix3 direct electron camera that allows us to overcome this bottleneck and achieve 4D STEM dwell times down to 100 ns; orders of magnitude faster than what has been possible with frame based readout. We characterize the detector for different acceleration voltages and show that the method is especially well suited for low dose imaging and promises rich datasets without compromising dwell time when compared to conventional STEM imaging.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000734396800003 Publication Date 2021-11-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.2 Times cited 31 Open Access OpenAccess
Notes This project has received funding from the Euro- pean Union’s Horizon 2020 Research Infrastructure – Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3. J.V. and A.B. acknowledge funding from FWO project G093417N (‘Compressed sensing enabling low dose imaging in transmission electron microscopy’). J.V. and D.J. ac- knowledge funding from FWO project G042920N ‘Co- incident event detection for advanced spectroscopy in transmission electron microscopy’. We acknowledge funding under the European Union’s Horizon 2020 re- search and innovation programme (J.V. and D.J un- der grant agreement No 101017720, FET-Proactive EBEAM, and C.H., C.G., X.X. and T.J.P. from the Eu- ropean Research Council (ERC) Grant agreement No. 802123-HDEM).; esteem3JRA; esteem3reported Approved Most recent IF: 2.2
Call Number EMAT @ emat @c:irua:183948 Serial 6828
Permanent link to this record
 
 
Author Gerrits, N.
Title Accurate simulations of the reaction of H₂ on a curved Pt crystal through machine learning Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry Letters Abbreviated Journal J Phys Chem Lett
Volume 12 Issue 51 Pages 12157-12164
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Theoretical studies on molecule-metal surface reactions have so far been limited to small surface unit cells due to computational costs. Here, for the first time molecular dynamics simulations on very large surface unit cells at the level of density functional theory are performed, allowing a direct comparison to experiments performed on a curved crystal. Specifically, the reaction of D-2 on a curved Pt crystal is investigated with a neural network potential (NNP). The developed NNP is also accurate for surface unit cells considerably larger than those that have been included in the training data, allowing dynamical simulations on very large surface unit cells that otherwise would have been intractable. Important and complex aspects of the reaction mechanism are discovered such as diffusion and a shadow effect of the step. Furthermore, conclusions from simulations on smaller surface unit cells cannot always be transfered to larger surface unit cells, limiting the applicability of theoretical studies of smaller surface unit cells to heterogeneous catalysts with small defect densities.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000734045900001 Publication Date 2021-12-17
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 9.353 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 9.353
Call Number UA @ admin @ c:irua:184717 Serial 7413
Permanent link to this record
 
 
Author Biswas, A.N.; Winter, L.R.; Loenders, B.; Xie, Z.; Bogaerts, A.; Chen, J.G.
Title Oxygenate Production from Plasma-Activated Reaction of CO2and Ethane Type A1 Journal article
Year 2021 Publication Acs Energy Letters Abbreviated Journal Acs Energy Lett
Volume Issue Pages 236-241
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Upgrading ethane with CO2 as a soft oxidant represents a desirable means of obtaining oxygenated hydrocarbons. This reaction is not thermodynamically feasible under mild conditions and has not been previously achieved as a one-step process. Nonthermal plasma was implemented as an alternative means of supplying energy to overcome activation barriers, leading to the production of alcohols, aldehydes, and acids as well as C1−C5+ hydrocarbons under ambient pressure, with a maximum total oxygenate selectivity of 12%. A plasma chemical kinetic computational model was developed and found to be in good agreement with the experimental trends. Results from this study illustrate the potential to use plasma for the direct synthesis of value-added alcohols, acids, and aldehydes from ethane and CO2 under mild conditions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000732435700001 Publication Date 2021-12-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2380-8195 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Basic Energy Sciences, DE-SC0012704 ; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; National Science Foundation, DGE 16-44869 ; This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Catalysis Science Program (grant no. DE-SC0012704). L.R.W. acknowledges the U.S. National Science Foundation Graduate Research Fellowship Program grant number DGE 16-44869. B.L. and A.B. acknowledge support from the FWO-SBO project PLASMA240 Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:184812 Serial 6897
Permanent link to this record
 
 
Author Canossa, S.; Ferrari, E.; Sippel, P.; Fischer, J.K.H.; Pfattner, R.; Frison, R.; Masino, M.; Mas-Torrent, M.; Lunkenheimer, P.; Rovira, C.; Girlando, A.
Title Tetramethylbenzidine-TetrafluoroTCNQ (TMB-TCNQF(4)) : a narrow-gap semiconducting salt with room-temperature relaxor ferroelectric behavior Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 46 Pages 25816-25824
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract We present an extension and revision of the spectroscopic and structural data of the mixed-stack charge-transfer (CT) crystal 3,3 ',5,5 '-tetramethylbenzidine-tetrafluorotetracyano-quinodimethane (TMB-TCNQF4), associated with new electric and dielectric measurements. Refinement of synchrotron structural data at low temperature has led to revise the previously reported C2/m structure. The revised structure is P2(1)/m, with two dimerized stacks per unit cell, and is consistent with the low temperature vibrational data. However, polarized Raman data in the low-frequency region also indicate that by increasing temperature above 200 K, the structure presents an increasing degree of disorder, mainly along the stack axis. X-ray diffraction data at room temperature have confirmed that the correct structure is P2(1)/ m -no phase transitions -but did not allow substantiating the presence of disorder. On the other hand, dielectric measurements have evidenced a typical relaxor ferroelectric behavior already at room temperature, with a peak in the real part of dielectric constant epsilon'(T,v) around 200 K and 0.1 Hz. The relaxor behavior is explained in terms of the presence of spin solitons separating domains of opposite polarity that yield to ferroelectric nanodomains. TMB-TCNQF(4) is confirmed to be a narrow-gap band semiconductor (Ea similar to 0.3 eV) with a room-temperature conductivity of similar to 10(-4) Omega(-1) cm(-1).
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000731170500008 Publication Date 0000-00-00
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited Open Access Not_Open_Access
Notes A.G. thanks Prof. Pascale Foury-Leylekian for very helpful discussions about the crystallographic issues. R.F. thanks Prof. Anthony Linden for his help in the X-ray diffraction data collection. J.K.H.F. and P.L. acknowledge funding from the Deutsche Forschungsgemeinschaft (DFG) via the Transregional Collaborative Research Center TRR80 (Augsburg, Munich). R.P. and M.M.-T. acknowledge support from the Marie Curie Cofund, Beatriu de Pinós Fellowships (Grant nos. AGAUR 2017 BP 00064). This work was also supported by the Spanish Ministry project GENESIS PID2019-111682RBI00, the “Severo Ochoa” Programme for Centers of Excellence in R&D (FUNFUTURE, CEX2019-000917-S), and the Generalitat de Catalunya (2017-SGR-918). The Elettra Synchrotron (CNR Trieste) is acknowledged for granting the beamtime at the single-crystal diffraction beamline XRD1 (Proposal ID 20185483). In Parma, the work has benefited from the equipment and support of the COMP-HUB Initiative, funded by the “Departments of Excellence” program of the Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:184866 Serial 7066
Permanent link to this record
 
 
Author Feng, X.; Jena, H.S.; Krishnaraj, C.; Arenas-Esteban, D.; Leus, K.; Wang, G.; Sun, J.; Rüscher, M.; Timoshenko, J.; Roldan Cuenya, B.; Bals, S.; Voort, P.V.D.
Title Creation of Exclusive Artificial Cluster Defects by Selective Metal Removal in the (Zn, Zr) Mixed-Metal UiO-66 Type A1 Journal article
Year 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc
Volume Issue Pages jacs.1c05357
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The differentiation between missing linker defects

and missing cluster defects in MOFs is difficult, thereby limiting the

ability to correlate materials properties to a specific type of defects.

Herein, we present a novel and easy synthesis strategy for the

creation of solely “missing cluster defects” by preparing mixed-metal

(Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn

nodes. The resulting material has the reo UiO-66 structure, typical

for well-defined missing cluster defects. The missing clusters are

thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM

at a low dose (1.5 pA), and XANES/EXAFS analysis. We

show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster

UiO-66 in CO2 sorption and heterogeneous catalysis.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000730569500001 Publication Date 2021-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 29 Open Access OpenAccess
Notes Agentschap Innoveren en Ondernemen, HBC.2019.0110 HBC.2021.0254 ; Universiteit Gent; Fonds Wetenschappelijk Onderzoek, 665501 ; Dalian University of Technology; China Scholarship Council, 201507565009 ; National Natural Science Foundation of China, 22101039 ; H2020 European Research Council, 815128 REALNANO ; sygmaSB Approved Most recent IF: 13.858
Call Number EMAT @ emat @c:irua:183951 Serial 6833
Permanent link to this record
 
 
Author Bollen, E.; Pagan, B.R.; Kuijpers, B.; Van Hoey, S.; Desmet, N.; Hendrix, R.; Dams, J.; Seuntjens, P.
Title A database system for querying of river networks : facilitating monitoring and prediction applications Type A1 Journal article
Year 2021 Publication Water Science And Technology-Water Supply Abbreviated Journal Water Sci Tech-W Sup
Volume Issue Pages
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract The increasing availability of real-time in situ measurements and remote sensing observations have the potential to contribute to the optimization of water resources management. Global challenges such as climate change, intensive agriculture and urbanization put a high pressure on our water resources. Due to recent innovations in measuring both water quantity and quality, river systems can now be monitored in real time at an unprecedented spatial and temporal scale. To interpret the sensor measurements and remote sensing observations additional data for example on: the location of the measurement, upstream and downstream catchment characteristics, horizontal ellipsis are required. In this paper, we present a data management system to support flow-path related functionality for decision making and prediction modelling. Adding meta data sets and facilitating (near) real-time processing of sensor data questions are key concepts for the systems. The potential of the database framework for hydrological applications is demonstrated using different applications for the river system of Flanders. In one, the database framework is used to simulate the daily discharge for each segment within a catchment using a simple data-driven approach. The presented system is useful for numerous applications including pollution tracking, alerting and inter-sensor validation in river systems, or related networks.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000729755100001 Publication Date 2021-12-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1606-9749 ISBN Additional Links UA library record; WoS full record
Impact Factor 0.573 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 0.573
Call Number UA @ admin @ c:irua:184814 Serial 7387
Permanent link to this record
 
 
Author Sethu, K.K.V.; Ghosh, S.; Couet, S.; Swerts, J.; Sorée, B.; De Boeck, J.; Kar, G.S.; Garello, K.
Title Optimization of tungsten beta-phase window for spin-orbit-torque magnetic random-access memory Type A1 Journal article
Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl
Volume 16 Issue 6 Pages 064009
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Switching induced by spin-orbit torque (SOT) is being vigorously explored, as it allows the control of magnetization using an in-plane current, which enables a three-terminal magnetic-tunnel-junction geometry with isolated read and write paths. This significantly improves the device endurance and the read stability, and allows reliable subnanosecond switching. Tungsten in the beta phase, beta-W, has the largest reported antidamping SOT charge-to-spin conversion ratio (theta(AD) approximate to -60%) for heavy metals. However, beta-W has a limitation when one is aiming for reliable technology integration: the beta phase is limited to a thickness of a few nanometers and enters the alpha phase above 4 nm in our samples when industry-relevant deposition tools are used. Here, we report our approach to extending the range of beta-W, while simultaneously improving the SOT efficiency by introducing N and O doping of W. Resistivity and XRD measurements confirm the extension of the beta phase from 4 nm to more than 10 nm, and transport characterization shows an effective SOT efficiency larger than -44.4% (reaching approximately -60% for the bulk contribution). In addition, we demonstrate the possibility of controlling and enhancing the perpendicular magnetic anisotropy of a storage layer (Co-Fe-B). Further, we integrate the optimized W(O, N) into SOT magnetic random-access memory (SOT-MRAM) devices and project that, for the same thickness of SOT material, the switching current decreases by 25% in optimized W(O, N) compared with our standard W. Our results open the path to using and further optimizing W for integration of SOT-MRAM technology.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000729005800002 Publication Date 2021-12-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.808 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.808
Call Number UA @ admin @ c:irua:184832 Serial 7007
Permanent link to this record
 
 
Author Azadi, H.; Moghaddam, S.M.; Burkart, S.; Mahmoudi, H.; Van Passel, S.; Kurban, A.; Lopez-Carr, D.
Title Rethinking resilient agriculture : from Climate-Smart Agriculture to Vulnerable-Smart Agriculture Type A1 Journal article
Year 2021 Publication Journal Of Cleaner Production Abbreviated Journal J Clean Prod
Volume 319 Issue Pages 128602
Keywords A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
Abstract Climate-Smart Agriculture (CSA) is seeking to overcome the food security problem and develop rural livelihoods while minimizing negative impacts on the environment. However, when such synergies exist, the situation of small-scale farmers is often overlooked, and they are unable to implement new practices and technologies. Therefore, the main aim of this study is to improve CSA by adding the neglected but very important element “small-scale farmer”, and introduce Vulnerable-Smart Agriculture (VSA) as a complete version of CSA. VSA indicates, based on the results of this study, that none of the decisions made by policymakers can be realistic and functional as long as the voice of the farmers influenced by their decisions is not heard. Therefore, to identify different levels for possible interventions and develop VSA monitoring indicators, a new conceptual framework needs to be developed. This study proposed such a framework consisting of five elements: prediction of critical incidents by farmers, measuring the consequences of incidents, identifying farmers' coping strategies, assessing farmers' livelihood capital when facing an incident, and adapting to climate incidents. The primary focus of this study is on farmers' learning and operational preparation to deal with tension and disasters at farm level. Understanding the implications of threats from climate change and the recognizing of coping mechanisms will contribute to an increase in understanding sustainable management.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000728681500005 Publication Date 2021-08-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0959-6526 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.715 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.715
Call Number UA @ admin @ c:irua:184869 Serial 6942
Permanent link to this record
 
 
Author Sun, P.Z.; Yagmurcukardes, M.; Zhang, R.; Kuang, W.J.; Lozada-Hidalgo, M.; Liu, B.L.; Cheng, H.-M.; Wang, F.C.; Peeters, F.M.; Grigorieva, I.V.; Geim, A.K.
Title Exponentially selective molecular sieving through angstrom pores Type A1 Journal article
Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun
Volume 12 Issue 1 Pages 7170
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Two-dimensional crystals with angstrom-scale pores are widely considered as candidates for a next generation of molecular separation technologies aiming to provide extreme, exponentially large selectivity combined with high flow rates. No such pores have been demonstrated experimentally. Here we study gas transport through individual graphene pores created by low intensity exposure to low kV electrons. Helium and hydrogen permeate easily through these pores whereas larger species such as xenon and methane are practically blocked. Permeating gases experience activation barriers that increase quadratically with molecules' kinetic diameter, and the effective diameter of the created pores is estimated as similar to 2 angstroms, about one missing carbon ring. Our work reveals stringent conditions for achieving the long sought-after exponential selectivity using porous two-dimensional membranes and suggests limits on their possible performance. Two-dimensional membranes with angstrom-sized pores are predicted to combine high permeability with exceptional selectivity, but experimental demonstration has been challenging. Here the authors realize angstrom-sized pores in monolayer graphene and demonstrate gas transport with activation barriers increasing quadratically with the molecular kinetic diameter.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000728562700016 Publication Date 2021-12-09
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 12.124 Times cited 10 Open Access OpenAccess
Notes Approved Most recent IF: 12.124
Call Number UA @ admin @ c:irua:184840 Serial 6989
Permanent link to this record
 
 
Author Lee, Y.; Forte, J.D.'arf S.; Chaves, A.; Kumar, A.; Tran, T.T.; Kim, Y.; Roy, S.; Taniguchi, T.; Watanabe, K.; Chernikov, A.; Jang, J.I.; Low, T.; Kim, J.
Title Boosting quantum yields in two-dimensional semiconductors via proximal metal plates Type A1 Journal article
Year 2021 Publication Nature Communications Abbreviated Journal Nat Commun
Volume 12 Issue 1 Pages 7095
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract The short exciton lifetime and strong exciton-exciton interaction in transition metal dichalcogenides limit the efficiency of exciton emission. Here, the authors show that exciton-exciton interaction in monolayer WS2 can be screened using proximal metal plates, leading to an improved quantum yield. Monolayer transition metal dichalcogenides (1L-TMDs) have tremendous potential as atomically thin, direct bandgap semiconductors that can be used as convenient building blocks for quantum photonic devices. However, the short exciton lifetime due to the defect traps and the strong exciton-exciton interaction in TMDs has significantly limited the efficiency of exciton emission from this class of materials. Here, we show that exciton-exciton interaction in 1L-WS2 can be effectively screened using an ultra-flat Au film substrate separated by multilayers of hexagonal boron nitride. Under this geometry, induced dipolar exciton-exciton interaction becomes quadrupole-quadrupole interaction because of effective image dipoles formed within the metal. The suppressed exciton-exciton interaction leads to a significantly improved quantum yield by an order of magnitude, which is also accompanied by a reduction in the exciton-exciton annihilation (EEA) rate, as confirmed by time-resolved optical measurements. A theoretical model accounting for the screening of the dipole-dipole interaction is in a good agreement with the dependence of EEA on exciton densities. Our results suggest that fundamental EEA processes in the TMD can be engineered through proximal metallic screening, which represents a practical approach towards high-efficiency 2D light emitters.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000728559600014 Publication Date 2021-12-07
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 12.124 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 12.124
Call Number UA @ admin @ c:irua:184870 Serial 7566
Permanent link to this record
 
 
Author Zheng, Y.-R.; Vernieres, J.; Wang, Z.; Zhang, K.; Hochfilzer, D.; Krempl, K.; Liao, T.-W.; Presel, F.; Altantzis, T.; Fatermans, J.; Scott, S.B.; Secher, N.M.; Moon, C.; Liu, P.; Bals, S.; Van Aert, S.; Cao, A.; Anand, M.; Nørskov, J.K.; Kibsgaard, J.; Chorkendorff, I.
Title Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts Type A1 Journal article
Year 2021 Publication Nature Energy Abbreviated Journal Nat Energy
Volume Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Abstract Development of low-cost and high-performance oxygen evolution reaction catalysts is key to implementing polymer electrolyte membrane water electrolyzers for hydrogen production. Iridium-based oxides are the state-of-the-art acidic oxygen evolution reactio catalysts but still suffer from inadequate activity and stability, and iridium's scarcity motivates the discovery of catalysts with lower iridium loadings. Here we report a mass-selected iridium-tantalum oxide catalyst prepared by a magnetron-based cluster source with considerably reduced noble-metal loadings beyond a commercial IrO2 catalyst. A sensitive electrochemistry/mass-spectrometry instrument coupled with isotope labelling was employed to investigate the oxygen production rate under dynamic operating conditions to account for the occurrence of side reactions and quantify the number of surface active sites. Iridium-tantalum oxide nanoparticles smaller than 2 nm exhibit a mass activity of 1.2 ± 0.5 kA “g” _“Ir” ^“-1” and a turnover frequency of 2.3 ± 0.9 s-1 at 320 mV overpotential, which are two and four times higher than those of mass-selected IrO2, respectively. Density functional theory calculations reveal that special iridium coordinations and the lowered aqueous decomposition free energy might be responsible for the enhanced performance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000728458000001 Publication Date 2021-12-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2058-7546 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 95 Open Access OpenAccess
Notes Y.-R.Z. and Z.W acknowledge funding from the Toyota Research Institute. This project has received funding from VILLUM FONDEN (grant no. 9455) and the European Research Council under the European Union’s Horizon 2020 research and innovation programme (grants no. 741860-CLUNATRA, no. 815128−REALNANO and no. 770887−PICOMETRICS). S.B. and S.V.A. acknowledge funding from the Research Foundation Flanders (FWO, G026718N and G050218N). T.A. acknowledges the University of Antwerp Research Fund (BOF). STEM measurements were supported by the European Union's Horizon 2020 Research Infrastructure-Integrating Activities for Advanced Communities under grant agreement No 823717 – ESTEEM3.; sygmaSB Approved Most recent IF: NA
Call Number EMAT @ emat @c:irua:184794 Serial 6903
Permanent link to this record
 
 
Author Windels, S.; Diefenhardt, T.; Jain, N.; Marquez, C.; Bals, S.; Schlummer, M.; De Vos, D.E.
Title Catalytic upcycling of PVC waste-derived phthalate esters into safe, hydrogenated plasticizers Type A1 Journal article
Year 2022 Publication Green chemistry : cutting-edge research for a greener sustainable future Abbreviated Journal Green Chem
Volume 24 Issue 2 Pages 754-766
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Recycling of end-of-life polyvinyl chloride (PVC) calls for solutions to deal with the vast amounts of harmful phthalate plasticizers that have historically been incorporated in PVC. Here, we report on the upcycling of such waste-extracted phthalate esters into analogues of the much safer diisononyl 1,2-cyclohexanedicarboxylate plasticizer (DINCH), via a catalytic one-pot (trans)esterification-hydrogenation process. For most of the virgin phthalates, Ru/Al2O3 is a highly effective hydrogenation catalyst, yielding >99% ring-hydrogenated products under mild reaction conditions (0.1 mol% Ru, 80 degrees C, 50 bar H-2). However, applying this reaction to PVC-extracted phthalates proved problematic, (1) as benzyl phthalates are hydrogenolyzed to benzoic acids that inhibit the Ru-catalyst, and (2) because impurities in the plasticizer extract (PVC, sulfur) further retard the hydrogenation. These complications were solved by coupling the hydrogenation to an in situ (trans)esterification with a higher alcohol, and by pretreating the extract with an activated carbon adsorbent. In this way, a real phthalate extract obtained from post-consumer PVC waste was eventually completely (>99%) hydrogenated to phthalate-free, cycloaliphatic plasticizers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000726865200001 Publication Date 2021-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.8 Times cited 8 Open Access Not_Open_Access
Notes This project has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under grant agreement no. 821366 (programma acronym: Circular Flooring). D. E. D. V. thanks FWO for project funding (SBO project S001819N Triple Cycle); N. J. and S. B. acknowledge the financial support from FWO and FNRS (EOS 30489208). Finally, the authors also thank S. Smolders for assistance with the TGA-MS experiments and D. Paredaens for his experimental contribution Approved Most recent IF: 9.8
Call Number UA @ admin @ c:irua:184746 Serial 6958
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Author Van Echelpoel, R.; Kranenburg, R.; van Asten, A.; De Wael, K.
Title Electrochemical detection of MDMA and 2C-B in ecstasy tablets using a selectivity enhancement strategy by in-situ derivatization Type A1 Journal article
Year 2022 Publication Forensic chemistry Abbreviated Journal
Volume 27 Issue Pages 100383
Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Forensic drug laboratories are confronted with increasing amounts of drugs and a demand for faster results that are directly available on-site. In addition, the drug market is getting more complex with hundreds of new psychoactive substances (NPS) entering the market in recent years. Rapid and on-scene presumptive drug testing therefore faces a shift from manual colorimetric tests towards approaches that can detect a wider range of components and process results automatically. Electrochemical detection offers these desired characteristics, making it a suitable candidate for on-site drug detection. In this study, a two-step electrochemical sensor is introduced for the detection of MDMA and 2C-B. Firstly, a direct electrochemical analysis was performed to detect MDMA. Validation experiments on over 70 substances revealed that 2C-B was the only frequently encountered drug that gave a false positive result for MDMA in this first analysis. A second step using in-situ derivatization was subsequently introduced. To this end, formaldehyde was used for N-methylation of 2C-B thereby enhancing its electrochemical profile. The enriched electrochemical fingerprint in the second step allowed for clear differentiation between MDMA and 2C-B. The applicability of this approach was demonstrated with 71 ecstasy tablets seized by the Amsterdam Police. The MDMA/2C-B sensor correctly identified all 39 MDMA-containing tablets and 10 out of 11 tablets containing 2C-B. Most notably, correct results were also obtained for dark colored tablets in which both spectroscopic analysis and colorimetric tests failed due to obscured signals.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000725708200002 Publication Date 2021-11-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2468-1709 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.7 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.7
Call Number UA @ admin @ c:irua:183340 Serial 7149
Permanent link to this record
 
 
Author Drăgan, A.-M.; Parrilla, M.; Feier, B.; Oprean, R.; Cristea, C.; De Wael, K.
Title Analytical techniques for the detection of amphetamine-type substances in different matrices : a comprehensive review Type A1 Journal article
Year 2021 Publication Trac-Trends In Analytical Chemistry Abbreviated Journal Trac-Trend Anal Chem
Volume 145 Issue Pages 116447
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract This current review focuses on contributions to amphetamine-type substances (ATS) analysis. This type of synthetic illicit drugs has been increasingly present worldwide reaching 5% of the market on illicit drugs in 2019. The increment of their production in many clandestine laboratories and easy distribution among society are two of the main concerns towards the battle against synthetic drugs. Therefore, the first part of this review details the classification and mechanism of action of ATS in the human body. Second, the pharmacological and toxicological effects of ATS on human health are described to motivate the need of early detection of ATS. Subsequently, the most used laboratory-based and portable methods are presented and critically discussed along the review. Finally, a careful discussion on the advantages and disadvantages of portable techniques employed on the field are addressed as potential tools for on-site ATS detection by law enforcement officers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000723747000009 Publication Date 2021-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0165-9936; 1879-3142 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.442 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 8.442
Call Number UA @ admin @ c:irua:183268 Serial 7460
Permanent link to this record
 
 
Author Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H.
Title First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 Type A1 Journal article
Year 2022 Publication Applied surface science Abbreviated Journal Appl Surf Sci
Volume 572 Issue Pages 151361
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000723664000006 Publication Date 2021-10-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.7 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 6.7
Call Number UA @ admin @ c:irua:184752 Serial 6993
Permanent link to this record
 
 
Author Kelly, S.; Bogaerts, A.
Title Nitrogen fixation in an electrode-free microwave plasma Type A1 Journal Article
Year 2021 Publication Joule Abbreviated Journal Joule
Volume 5 Issue 11 Pages 3006-3030
Keywords A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Plasma-based gas conversion has great potential for enabling carbon-free fertilizer production powered by renewable electricity. Sustaining an energy-efficient plasma process without eroding the containment vessel is currently a significant challenge, limiting scaling to higher powers and throughputs. Isolation of the plasma from contact with any solid surfaces is an advantage, which both limits energy loss to the walls and prevents material erosion that could lead to disastrous soil contamination. This paper presents highly energy-efficient nitrogen fixation from air into NOx by microwave plasma, with the plasma filament isolated at the center of a quartz tube using a vortex gas flow. NOx production is found to scale very efficiently when increasing both gas flow rate and absorbed power. The lowest energy cost recorded of ~2 MJ/mol, for a total NOx production of ~3.8%, is the lowest reported up to now for atmospheric pressure plasmas.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000723010700018 Publication Date 2021-10-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2542-4351 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes We acknowledge financial support by the European Marie Skłodowska-Curie Individual Fellowship ‘‘PENFIX’’ within Horizon 2020 (grant no. 838181), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project), and the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Centre VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We thank Dr. Waldo Bongers and Dr. Floran Peeters of the DIFFER institute for their help and advice in the initial phase of the project, as well as Mr. Luc van‘t Dack, Dr. Karen Leyssens and Ing. Karel Venken for their technical assistance. We thank Dr. Klaus Werner, executive director of the RF Energy Alliance, for his extensive expertise and helpful discourse regarding solid-state MW technology. Approved Most recent IF: NA
Call Number PLASMANT @ plasmant @c:irua:184250 Serial 6835
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Author Monico, L.; Prati, S.; Sciutto, G.; Catelli, E.; Romani, A.; Balbas, D.Q.; Li, Z.; De Meyer, S.; Nuyts, G.; Janssens, K.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Tardillo Suarez, V.I.; Tucoulou, R.; Mazzeo, R.
Title Development of a multi-method analytical approach based on the combination of synchrotron radiation X-ray micro-analytical techniques and vibrational micro-spectroscopy methods to unveil the causes and mechanism of darkening of “fake-gilded” decorations in a Cimabue painting Type A1 Journal article
Year 2022 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 37 Issue 1 Pages 114-129
Keywords A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS)
Abstract Redox processes activated by environmental factors have been identified as the main cause of the chromatic alterations of a number of artists' pigments, including the yellow pigment orpiment (As2S3). Although a general comprehension of the mechanisms has been provided through characterization of degradation compounds of As2S3, experimental evidences to prove how other paint components and how different environmental agents influence the formation pathways of specific secondary compounds are still lacking. Thus, it becomes fundamental to develop a methodological strategy which enable achieving a discrimination among the causes affecting the chemical stability of more heterogenous As2S3-based paints and defining the mechanism through which the alteration establishes and evolves, with the ultimate goal of optimizing the preventive conservation measures of unique masterpieces. In this paper, we propose a comprehensive multi-material and multi-method approach based on the combination of synchrotron radiation X-ray micro-analytical techniques (i.e., X-ray diffraction, X-ray fluorescence and X-ray absorption near edge structure spectroscopy at S K-/Ag L-3-/As K-edges) and vibrational micro-spectroscopy methods to unveil the causes and mechanism of darkening of “fake-gilded” decorations in tempera paintings, originally consisting of an unusual mixture of As2S3 and metallic silver (Ag-0). Such degradation process is a not yet understood phenomenon threatening a series of Old Master paintings, including those by the Italian painters Cimabue and Pietro Lorenzetti. The high specificity, sensitivity and lateral resolution of the employed analytical methods allowed providing first-time evidence for the presence of black acanthite (alpha-Ag2S), mimetite [Pb-5(AsO4)(3)Cl] and syngenite [K2Ca(SO4)(2)center dot H2O] as degradation products of the “fake-gilded” decorations in the Maesta by Cimabue (Church of Santa Maria dei Servi, Bologna, Italy). Furthermore, the study of the painting combined with that of tempera paint mock-ups permitted to explore and define the environmental agents and internal factors causing the darkening, by proving that: (i) Ag-0 and moisture are key-factors for triggering the transformation of As2S3 to alpha-Ag2S and As-oxides; (ii) S2--ions arising from the degradation of As2S3 are the main responsible for the formation of alpha-Ag2S; (iii) light exposure strengthens the tendency of the paint components towards alteration. Based on our findings, we finally propose a degradation mechanism of As2S3/Ag-0-based tempera paints.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000722353400001 Publication Date 2021-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.4 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 3.4
Call Number UA @ admin @ c:irua:184871 Serial 7142
Permanent link to this record
 
 
Author Shi, R.; Choudhuri, D.; Kashiwar, A.; Dasari, S.; Wang, Y.; Banerjee, R.; Banerjee, D.
Title α phase growth and branching in titanium alloys Type A1 Journal article
Year 2021 Publication Philosophical magazine Abbreviated Journal Philos Mag
Volume Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The morphology and spatial distribution of alpha (α) precipitates have been mapped as a function of Mo content in Ti-Mo binary alloys employing a combinatorial approach. Heat-treatments were carried out on compositionally graded Ti-xMo samples processed using a rapid throughput laser engineered net shape (LENS) process. The composition space spans 1.5 at% to 6 at% Mo with ageing at 750°C, 650°C and 600°C following a β solution treatment. Three distinct regimes of α morphology and distribution were observed. These are colony-dominated microstructures originating from grain boundary α allotriomorphs, bundles of intragranular α laths, and homogeneously distributed individual fine-scale α laths. Branching of the α precipitates was observed in all these domains in a manner reminiscent of solid-state dendritic growth. The phenomenon is particularly apparent at low volume fractions of α. Similar features are present in a wide variety of alloy compositions. 3-dimensional features of such branched structures have been analysed. Simulation of the branching process by phase field methods incorporating anisotropy in the α/β interface energy and elasticity suggests that it can be initiated at growth ledges present at broad faces of the α laths, driven by the enhancement of the diffusion flux at these steps. The dependence of branching on various parameters such as supersaturation and diffusivity, and microstructural features like ledge height and distribution and the presence of adjacent α variants has been evaluated.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000722082700001 Publication Date 2021-11-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1478-6435 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.505 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 1.505
Call Number UA @ admin @ c:irua:183616 Serial 6849
Permanent link to this record
 
 
Author Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B.
Title Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures Type A1 Journal article
Year 2021 Publication 2d Materials Abbreviated Journal 2D Mater
Volume Issue Pages 015018
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000722020100001 Publication Date 2021-11-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.937 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 6.937
Call Number UA @ admin @ c:irua:183053 Serial 7036
Permanent link to this record
 
 
Author Tao, Z.H.; Dong, H.M.; Milošević, M.V.; Peeters, F.M.; Van Duppen, B.
Title Tailoring dirac plasmons via anisotropic dielectric environment by design Type A1 Journal article
Year 2021 Publication Physical Review Applied Abbreviated Journal Phys Rev Appl
Volume 16 Issue 5 Pages 054030
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Dirac plasmons in a two-dimensional (2D) crystal are strongly affected by the dielectric properties of the environment, due to interaction of their electric field lines with the surrounding medium. Using graphene as a 2D reservoir of free carriers, one can engineer a material configuration that provides an anisotropic environment to the plasmons. In this work, we discuss the physical properties of Dirac plasmons in graphene surrounded by an arbitrary anisotropic dielectric and exemplify how h-BN-based heterostructures can be designed to bear the required anisotropic characteristics. We calculate how dielec-tric anisotropy impacts the spatial propagation of the plasmons and find that an anisotropy-induced plasmon mode emerges, together with a damping pathway, that stem from the out-of-plane off-diagonal elements in the dielectric tensor. Furthermore, we find that one can create hyperbolic plasmons by inher-iting the dielectric hyperbolicity of the designed material environment. Strong control over plasmon propagation patterns can be realized in a similar manner. Finally, we show that in this way one can also control the polarization of the light-matter excitations that constitute the plasmon. Taken together, our results promote the design of the dielectric environment as an effective path to tailor the plasmonic response of graphene on the nanoscopic level.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000720372500002 Publication Date 2021-11-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2331-7019 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.808 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.808
Call Number UA @ admin @ c:irua:184063 Serial 7028
Permanent link to this record
 
 
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
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 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
Permanent link to this record
 
 
Author Parrilla, M.; Vanhooydonck, A.; Watts, R.; De Wael, K.
Title Wearable wristband-based electrochemical sensor for the detection of phenylalanine in biofluids Type A1 Journal article
Year 2022 Publication Biosensors and bioelectronics Abbreviated Journal
Volume 197 Issue Pages
Keywords A1 Journal article; Engineering sciences. Technology; Product development; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Abstract Wearable electrochemical sensors are driven by the user-friendly capability of on-site detection of key biomarkers for health management. Despite the advances in biomolecule monitoring such as glucose, still, several unmet clinical challenges need to be addressed. For example, patients suffering from phenylketonuria (PKU) should be able to monitor their phenylalanine (PHE) level in a rapid, decentralized, and affordable manner to avoid high levels of PHE in the body which can lead to a profound and irreversible mental disability. Herein, we report a wearable wristband electrochemical sensor for the monitoring of PHE tackling the necessity of controlling PHE levels in PHE hydroxylase deficiency patients. The proposed electrochemical sensor is based on a screen-printed electrode (SPE) modified with a membrane consisting of Nafion, to avoid interferences in biofluids. The membrane also consists of sodium 1,2-naphthoquinone-4-sulphonate for the in situ derivatization of PHE into an electroactive product, allowing its electrochemical oxidation at the surface of the SPE in alkaline conditions. Importantly, the electrochemical sensor is integrated into a wristband configuration to enhance user interaction and engage the patient with PHE self-monitoring. Besides, a paper-based sampling strategy is designed to alkalinize the real sample without the need for sample pretreatment, and thus simplify the analytical process. Finally, the wearable device is tested for the determination of PHE in saliva and blood serum. The proposed wristband-based sensor is expected to impact the PKU self-monitoring, facilitating the daily lives of PKU patients toward optimal therapy and disease management.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000719366400003 Publication Date 2021-11-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0956-5663 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access OpenAccess
Notes Approved no
Call Number UA @ admin @ c:irua:183086 Serial 8957
Permanent link to this record
 
 
Author Maes, R.R.; Potters, G.; Fransen, E.; Cayetano, F.C.; Van Schaeren, R.; Lenaerts, S.
Title Finding the optimal fatty acid composition for biodiesel improving the emissions of a one-cylinder diesel generator Type A1 Journal article
Year 2021 Publication Sustainability Abbreviated Journal Sustainability-Basel
Volume 13 Issue 21 Pages 12089
Keywords A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Nitrogen oxides (NOx) and particulate matter (PM) currently are the main pollutants emitted by diesel engines. While there is a start in using hybrid and electric cars, ships will still be fueled by mineral oil products. In the quest to achieve zero-pollution and carbon-free shipping, alternative forms of energy carriers must be found to replace the commonly used mineral oil products. One of the possible alternative fuels is biodiesel. This paper explores the optimization of the composition of biodiesel in order to reduce the concentration of particulate matter and NOx in exhaust gases of a one-cylinder diesel generator.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000719122800001 Publication Date 2021-11-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2071-1050 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.789 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 1.789
Call Number UA @ admin @ c:irua:184041 Serial 7969
Permanent link to this record
 
 
Author Bal, K.M.
Title Reweighted Jarzynski sampling : acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work Type A1 Journal article
Year 2021 Publication Journal Of Chemical Theory And Computation Abbreviated Journal J Chem Theory Comput
Volume 17 Issue 11 Pages 6766-6774
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coordinate, and the Jarzynski equality is used to learn an approximate free energy surface from the nonequilibrium work distribution. This free energy estimate is represented in a compact form as an artificial neural network and used as an external bias potential to accelerate rare events in a subsequent molecular dynamics simulation. The final free energy estimate is then obtained by reweighting the equilibrium probability distribution of the reaction coordinate sampled under the influence of the external bias. We apply our reweighted Jarzynski sampling recipe to four processes of varying scales and complexities.spanning chemical reaction in the gas phase, pair association in solution, and droplet nucleation in supersaturated vapor. In all cases, we find reweighted Jarzynski sampling to be a very efficient strategy, resulting in rapid convergence of the free energy to high precision.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000718183600008 Publication Date 2021-10-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1549-9618 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.245 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 5.245
Call Number UA @ admin @ c:irua:184676 Serial 8479
Permanent link to this record
 
 
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 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
Permanent link to this record
 
 
Author Lezaack, M.B.; Hannard, F.; Zhao, L.; Orekhov, A.; Adrien, J.; Miettinen, A.; Idrissi, H.; Simar, A.
Title Towards ductilization of high strength 7XXX aluminium alloys via microstructural modifications obtained by friction stir processing and heat treatments Type A1 Journal article
Year 2021 Publication Materialia Abbreviated Journal
Volume 20 Issue Pages 101248
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract High strength 7XXX aluminium series reach exceptional strength, higher than all other industrial aluminium alloys. However, they suffer from a lack of ductility compared to softer series. This work presents a procedure to improve the ductility of 7475 Al alloy in high strength condition, reaching a true fracture strain of 70% at full 500 MPa T6 yield strength. Using friction stir processing (FSP) and post-FSP heat treatments, 100% of industrial rolled material T6 yield stress is maintained but a 180% increase in fracture strain is measured for the processed material. This ductility improvement is studied by in-situ synchrotron X-ray tomography and is explained by the reduction of intermetallic particles size and the homogenization of their spatial distribution. Furthermore, the microstructure after FSP shows equiaxed refined grains which favour crack deviation as opposed to large cracks parallel to the elongated coarse grains in rolled plate. These results are paving the way to better formability and crashworthiness of 7XXX alloys.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000718127100006 Publication Date 2021-10-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2589-1529 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:184145 Serial 6894
Permanent link to this record
 
 
Author Clima, S.; O'Sullivan, B.J.; Ronchi, N.; Bardon, M.G.; Banerjee, K.; Van den Bosch, G.; Pourtois, G.; van Houdt, J.
Title Ferroelectric switching in FEFET : physics of the atomic mechanism and switching dynamics in HfZrOx, HfO2 with oxygen vacancies and Si dopants Type P1 Proceeding
Year 2020 Publication Abbreviated Journal
Volume Issue Pages
Keywords P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The fine balance between dipole-field energy and anion drift force defines the switching mechanism during polarization reversal: for the first time we show that only Pbcm mechanism obeys the ferroelectric switching physics, whereas P4(2)/nmc (or any other) mechanism does not. However, with lower energy barrier, it represents an important antiferroelectric mechanism. Constraints relaxation can lead to 90 degrees polarization rotation (domain deactivation). Intrinsically, the Si/VO-doping can switch faster than undoped HfO2 or HfZrOx. Theoretical Arrhenius model / intrinsic material switching (DFT) overestimates the switching speed extracted from experiments.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000717011600218 Publication Date 2021-03-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 978-1-7281-8888-1 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 UA @ admin @ c:irua:184730 Serial 7963
Permanent link to this record
 
 
Author Arslan Irmak, E.; Liu, P.; Bals, S.; Van Aert, S.
Title 3D Atomic Structure of Supported Metallic Nanoparticles Estimated from 2D ADF STEM Images: A Combination of Atom – Counting and a Local Minima Search Algorithm Type A1 Journal article
Year 2021 Publication Small methods Abbreviated Journal Small Methods
Volume Issue Pages 2101150
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Determining the three-dimensional (3D) atomic structure of nanoparticles (NPs) is critical to understand their structure-dependent properties. It is hereby important to perform such analyses under conditions relevant for the envisioned application. Here, we investigate the 3D structure of supported Au NPs at high temperature, which is of importance to understand their behavior during catalytic reactions. To overcome limitations related to conventional high-resolution electron tomography at high temperature, 3D characterization of NPs with atomic resolution has been performed by applying atom-counting using atomic resolution annular darkfield scanning transmission electron microscopy (ADF STEM) images followed by structural relaxation. However, at high temperatures, thermal displacements, which affect the ADF STEM intensities, should be taken into account. Moreover, it is very likely that the structure of a NP investigated at elevated temperature deviates from a ground state configuration, which is difficult to determine using purely computational energy minimization approaches. In this paper, we therefore propose an optimized approach using an iterative local minima search algorithm followed by molecular dynamics (MD) structural relaxation of candidate structures associated with each local minimum. In this manner, it becomes possible to investigate the 3D atomic structure of supported NPs, which may deviate from their ground state configuration.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000716511600001 Publication Date 2021-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2366-9608 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 12 Open Access OpenAccess
Notes This work was supported by the European Research Council (Grant 815128 REALNANO to SB, Grant 770887 PICOMETRICS to SVA, Grant 823717 ESTEEM3). The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project funding (G.0267.18N, G.0502.18N, G.0346.21N).; sygmaSB; esteem3jra; esteem3reported Approved Most recent IF: NA
Call Number EMAT @ emat @c:irua:183289 Serial 6820
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Author Sanchez-Iglesias, A.; Jenkinson, K.; Bals, S.; Liz-Marzan, L.M.
Title Kinetic regulation of the synthesis of pentatwinned gold nanorods below room temperature Type A1 Journal article
Year 2021 Publication Journal Of Physical Chemistry C Abbreviated Journal J Phys Chem C
Volume 125 Issue 43 Pages 23937-23944
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The synthesis of gold nanorods requires the presence of symmetry-breaking and shape-directing additives, among which bromide ions and quaternary ammonium surfactants have been reported as essential. As a result, hexadecyltrimethylammonium bromide (CTAB) has been selected as the most efficient surfactant to direct anisotropic growth. One of the difficulties arising from this selection is the low solubility of CTAB in water at room temperature, and therefore the seeded growth of gold nanorods is usually performed at 25 degrees C or above, which has restricted so far the analysis of kinetic effects derived from lower temperatures. We report a systematic study of the synthesis of gold nanorods from pentatwinned seeds using hexadecyltrimethylammonium chloride (CTAC) as the principal surfactant and a low concentration of bromide as shape-directing agent. Under these conditions, the synthesis can be performed at temperatures as low as 8 degrees C, and the corresponding kinetic effects can be studied, resulting in temperature-controlled aspect ratio tunability.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos (down) 000716453300038 Publication Date 2021-10-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 6 Open Access OpenAccess
Notes realnano; sygmaSB; This work was supported by the National Science Foundation (NSF) under award NSF CHE-1808502 (P.C. and I.J.). This work made use of the EPIC facility of Northwestern University's NUANCE Center, which has received support from the SHyNE Resource (NSF ECCS-2025633), the IIN, and Northwestern's MRSEC program (NSF DMR-1720139). D.A E. and S.B. acknowledge funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants No. 815128 REALNANO and Grant Agreement No. 731019 EUSMI). Approved Most recent IF: 4.536
Call Number UA @ admin @ c:irua:184104 Serial 6868
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