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	Author	Beltran, V.; Marchetti, A.; Nuyts, G.; Leeuwestein, M.; Sandt, C.; Borondics, F.; De Wael, K.
	Title	Nanoscale analysis of historical paintings by means of O‐PTIR spectroscopy : the identification of the organic particles in L’Arlésienne (portrait of Madame Ginoux) by Van Gogh			Type	A1 Journal article
	Year	2021	Publication	Angewandte Chemie-International Edition	Abbreviated Journal	Angew Chem Int Edit
	Volume	60	Issue	42	Pages	22753-22760
	Keywords	A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Optical-photothermal infrared (O-PTIR) spectroscopy is a recently developed technique that provides spectra comparable to traditional transmission FTIR spectroscopy with nanometric spatial resolution. Hence, O-PTIR is a promising candidate for the analysis of historical paintings, as well as other cultural heritage objects, but its potential has not yet been evaluated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000694015700001	Publication Date	2021-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851; 0570-0833	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11.994
	Call Number	UA @ admin @ c:irua:179989			Serial	8291
Permanent link to this record



	Author	Raymenants, E.; Bultynck, O.; Wan, D.; Devolder, T.; Garello, K.; Souriau, L.; Thiam, A.; Tsvetanova, D.; Canvel, Y.; Nikonov, D.E.; Young, I.A.; Heyns, M.; Sorée, B.; Asselberghs, I.; Radu, I.; Couet, S.; Nguyen, V.D.
	Title	Nanoscale domain wall devices with magnetic tunnel junction read and write			Type	A1 Journal article
	Year	2021	Publication	Nature Electronics	Abbreviated Journal
	Volume	4	Issue	6	Pages	392-398
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The manipulation of fast domain wall motion in magnetic nanostructures could form the basis of novel magnetic memory and logic devices. However, current approaches for reading and writing domain walls require external magnetic fields, or are based on conventional magnetic tunnel junctions (MTJs) that are not compatible with high-speed domain wall motion. Here we report domain wall devices based on perpendicular MTJs that offer electrical read and write, and fast domain wall motion via spin-orbit torque. The devices have a hybrid free layer design that consists of platinum/cobalt (Pt/Co) or a synthetic antiferromagnet (Pt/Co/Ru/Co) into the free layer of conventional MTJs. We show that our devices can achieve good tunnelling magnetoresistance readout and efficient spin-transfer torque writing that is comparable to current magnetic random-access memory technology, as well as domain wall depinning efficiency that is similar to stand-alone materials. We also show that a domain wall conduit based on a synthetic antiferromagnet offers the potential for reliable domain wall motion and faster write speed compared with a device based on Pt/Co. Domain wall devices based on perpendicular magnetic tunnel junctions with a hybrid free layer design can offer electrical read and write, and fast domain wall motion driven via spin-orbit torque.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000665011500005	Publication Date	2021-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2520-1131	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:179673			Serial	7003
Permanent link to this record



	Author	Daems, E.; Moro, G.; Berghmans, H.; Moretto, L.M.; Dewilde, S.; Angelini, A.; Sobott, F.; De Wael, K.
	Title	Native mass spectrometry for the design and selection of protein bioreceptors for perfluorinated compounds			Type	A1 Journal article
	Year	2021	Publication	Analyst	Abbreviated Journal	Analyst
	Volume	146	Issue	6	Pages	2065-2073
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Biosensing platforms are answering the increasing demand for analytical tools for environmental monitoring of small molecules, such as per- and polyfluoroalkyl substances (PFAS). By transferring toxicological findings in bioreceptor design we can develop innovative pathways for biosensor design. Indeed, toxicological studies provide fundamental information about PFAS-biomolecule complexes that can help evaluate the applicability of the latter as bioreceptors. The toolbox of native mass spectrometry (MS) can support this evaluation, as shown by the two case studies reported in this work. The analysis of model proteins’ (i.e. albumin, haemoglobin, cytochrome c and neuroglobin) interactions with well-known PFAS, such as perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS), demonstrated the potential of this native MS screening approach. In the first case study, untreated albumin and delipidated albumin were compared in the presence and absence of PFOA confirming that the delipidation step increases albumin affinity for PFOA without affecting protein stability. In the second case study, the applicability of our methodology to identify potential bioreceptors for PFOS/PFOA was extended to other proteins. Structurally related haemoglobin and neuroglobin revealed a 1 : 1 complex, whereas no binding was observed for cytochrome c. These studies have value as a proof-of-concept for a general application of native MS to identify bioreceptors for toxic compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000631575100031	Publication Date	2021-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2654; 1364-5528	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.885	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.885
	Call Number	UA @ admin @ c:irua:177074			Serial	8294
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	Author	Renero-Lecuna, C.; Herrero, A.; Jimenez de Aberasturi, D.; Martínez-Flórez, M.; Valiente, R.; Mychinko, M.; Bals, S.; Liz-Marzán, L.M.
	Title	Nd³⁺-Doped Lanthanum Oxychloride Nanocrystals as Nanothermometers			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	36	Pages	19887-19896
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The development of optical nanothermometers operating in the near-infrared (NIR) is of high relevance toward temperature measurements in biological systems. We propose herein the use of Nd3+-doped lanthanum oxychloride nanocrystals as an efficient system with intense photoluminescence under NIR irradiation in the first biological transparency window and emission in the second biological window with excellent emission stability over time under 808 nm excitation, regardless of Nd3+ concentration, which can be considered as a particular strength of our system. Additionally, surface passivation through overgrowth of an inert LaOCl shell around optically active LaOCl/Nd3+ cores was found to further enhance the photoluminescence intensity and also the lifetime of the 1066 nm, 4F3/2 to 4I11/2 transition, without affecting its (ratiometric) sensitivity toward temperature changes. As required for biological applications, we show that the obtained (initially hydrophobic) nanocrystals can be readily transferred into aqueous solvents with high, long-term stability, through either ligand exchange or encapsulation with an amphiphilic polymer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000697335100031	Publication Date	2021-09-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	9	Open Access	OpenAccess
	Notes	The authors thank the financial support of the European Research Council (ERC-AdG-2017 787510, ERC-CoG-2019 815128) and of the European Commission (EUSMI, Grant 731019). This work was performed under the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency−Grant MDM-2017−0720. Realnano; sygmaSB			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:181671			Serial	6831
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	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	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	Bahnamiri, O.S.; Verheyen, C.; Snyders, R.; Bogaerts, A.; Britun, N.
	Title	Nitrogen fixation in pulsed microwave discharge studied by infrared absorption combined with modelling			Type	A1 Journal Article;nitrogen fixation
	Year	2021	Publication	Plasma Sources Science & Technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	30	Issue	6	Pages	065007
	Keywords	A1 Journal Article;nitrogen fixation; pulsed microwave discharge; FTIR spectroscopy; discharge modelling; vibrational excitation; NO yield; energy cost; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
	Abstract	A pulsed microwave surfaguide discharge operating at 2.45 GHz was used for the conversion of molecular nitrogen into valuable compounds in several gas mixtures: N2 :O2 , N2 :O2 :CO2 and N2 :CO2 . The ro-vibrational absorption bands of the molecular species were monitored by a Fourier transform infrared apparatus in the post-discharge region in order to evaluate the relative number density of species, specifically NO production. The effects of specific energy input, pulse frequency, gas flow fraction, gas admixture and gas flow rate were studied for better understanding and optimization of the NO production yield and the corresponding energy cost (EC). By both the experiment and modelling, a highest NO yield is obtained at N2 :O2 (1:1) gas ratio in N2 :O2 mixture. The NO yield reveals a small growth followed by saturation when pulse repetition frequency increases. The energy efficiency start decreasing after the energy input reaches about 5 eV/molec, whereas the NO yield rises steadily at the same time. The lowest EC of about 8 MJ mol−1 corresponding to the yield and the energy efficiency of about 7% and 1% are found, respectively, in an optimum discharge condition in our case.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000659671000001	Publication Date	2021-06-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited		Open Access	OpenAccess
	Notes	Fonds De La Recherche Scientifique—FNRS, EOS O005118F ; The research is supported by the FNRS-FWO project ‘NITROPLASM’, EOS O005118F. O Samadi also acknowledges PhD student F Manaigo for cooperation in doing the additional measurements.			Approved	Most recent IF: 3.302
	Call Number	PLASMANT @ plasmant @c:irua:179170			Serial	6798
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	Author	de Barros, A.G.; Hasheminejad, N.; Kampen, J.K.; Vanlanduit, S.; Vuye, C.
	Title	Noise barriers as a road traffic noise intervention in an urban environment			Type	P1 Proceeding
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	1-10
	Keywords	P1 Proceeding; Engineering sciences. Technology; Engineering Management (ENM); Condensed Matter Theory (CMT); Energy and Materials in Infrastructure and Buildings (EMIB); Social Epidemiology & Health Policy (SEHPO)
	Abstract	Intending to tackle road traffic noise in urban environments, noise barriers have been proven to effectively reduce environmental noise levels, leading to positive effects on noise perception by the exposed population. This work assesses the impacts of replacing an obsolete noise barrier in a site near a highway. The effects of this change were monitored via a combination of field surveys, acoustic measurements and noise maps. The results have shown that even though the barrier replacement led to a 4.1 dB reduction in the LA,eq,(15 min.), the annoyance levels of the respondents increased. Possibly, the expectations regarding the improvement of the noise barrier were not met, after a history of complaints. Additionally, existing exposure-response relationships were not successful in predicting the annoyance levels in this particular case. In this dataset, noise annoyance presented a weak link with reported health problems, while a strong correlation was found with the comfort level to perform activities outdoors. Questions regarding the COVID-19 pandemic showed that even though the respondents were spending more time at home, they were less annoyed due to road traffic noise in the period when circulation restrictions were in place.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-989-53387-0-2	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:180105			Serial	7004
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	Author	Ghidelli, M.; Orekhov, A.; Bassi, A.L.; Terraneo, G.; Djemia, P.; Abadias, G.; Nord, M.; Béché, A.; Gauquelin, N.; Verbeeck, J.; Raskin, J.-p.; Schryvers, D.; Pardoen, T.; Idrissi, H.
	Title	Novel class of nanostructured metallic glass films with superior and tunable mechanical properties			Type	A1 Journal article
	Year	2021	Publication	Acta Materialia	Abbreviated Journal	Acta Mater
	Volume		Issue		Pages	116955
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	A novel class of nanostructured Zr50Cu50 (%at.) metallic glass films with superior and tunable mechanical properties is produced by pulsed laser deposition. The process can be controlled to synthetize a wide range of film microstructures including dense fully amorphous, amorphous embedded with nanocrystals and amorphous nano-granular. A unique dense self-assembled nano-laminated atomic arrangement characterized by alternating Cu-rich and Zr/O-rich nanolayers with different local chemical enrichment and amorphous or amorphous-crystalline composite nanostructure has been discovered, while significant in-plane clustering is reported for films synthetized at high deposition pressures. This unique nanoarchitecture is at the basis of superior mechanical properties including large hardness and elastic modulus up to 10 and 140 GPa, respectively and outstanding total elongation to failure (>9%), leading to excellent strength/ductility balance, which can be tuned by playing with the film architecture. These results pave the way to the synthesis of novel class of engineered nanostructured metallic glass films with high structural performances attractive for a number of applications in microelectronics and coating industry.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000670077800004	Publication Date	2021-05-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6454	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.301	Times cited	27	Open Access	OpenAccess
	Notes	H.I. is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). This work was supported by the Fonds de la Recherche Scientifique – FNRS under Grant T.0178.19 and Grant CDR– J011320F. We acknowledge funding for the direct electron detector used in the 4D stem studies from the Hercules fund 'Direct electron detector for soft matter TEM' from the Flemish Government J.V acknowledges funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 823717 – ESTEEM3. A.O. has received partial funding from the GOA project “Solarpaint” of the University of Antwerp. A.B. and J.V. acknowledge funding through FWO project G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund. M.G. and A.L.B acknowledge Chantelle Ekanem for support in PLD depositions.			Approved	Most recent IF: 5.301
	Call Number	EMAT @ emat @c:irua:178142			Serial	6761
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	Author	Jannis, D.
	Title	Novel detection schemes for transmission electron microscopy			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	iv, 208 p.
	Keywords	Doctoral thesis; Electron microscopy for materials research (EMAT)
	Abstract	Electron microscopy is an excellent tool which provides resolution down to the atomic scale with up to pm precision in locating atoms. The characterization of materials in these length scales is of utmost importance to answer questions in biology, chemistry and material science. The successful implementation of aberration-corrected microscopes made atomic resolution imaging relatively easy, this could give the impression that the development of novel electron microscopy techniques would stagnate and only the application of these instruments as giant magnifying tools would continue. This is of course not true and a multitude of problems still exist in electron microscopy. Two of such issues are discussed below. One of the biggest problems in electron microscopy is the presence of beam damage which occurs due the fact that the highly energetic incoming electrons have sufficient kinetic energy to change the structure of the material. The amount of damage induced depends on the dose, hence minimizing this dose during an experiment is beneficial. This minimizing of the total dose comes at the expense of more noise due to the counting nature of the electrons. For this reason, the implementation of four dimensional scanning transmission electron microscopy (4D STEM) experiments has reduced the total dose needed per acquisition. However, the current cameras used to measure the diffraction patterns are still two orders of magnitude slower than to the conventional STEM methods. Improving the acquisition speed would make the 4D STEM technique more feasible and is of utmost importance for the beam sensitive materials since less dose is used during the acquisition. In TEM there is not only the possibility to perform imaging experiments but also spectroscopic measurements. There are two frequently used methods: electron energy-loss spectroscopy (EELS) and energy dispersive x-ray spectroscopy (EDX). EELS measures the energy-loss spectrum of the incoming electron which gives information on the available excitations in the material providing elemental sensitivity. In EDX, the characteristic x-rays, arising from the decay of an atom which is initially excited due to the incoming electrons, are detected providing similar elemental analysis. Both methods are able to provide comparable elemental information where in certain circumstances one outperforms the other. However, both methods have a detection limit of approximately 100-1000 ppm which is not sufficient for some materials. In this thesis, two novel techniques which can make significant progress for the two problems discussed above.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:182404			Serial	6872
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	Author	Marchetti, A.
	Title	Novel insights and approaches for the analytical characterization of tangible cultural heritage objects			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	333 p.
	Keywords	Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Cultural heritage represents the vehicle of our cultural identity, handed over from past to future generations throughout human history. As a repository of fundamental cultural and social values, the preservation of all forms of cultural heritage is a responsibility of every society and of humankind as a whole. When it comes to tangible cultural heritage, preservation of heritage translates into preservation of objects and, therefore, of the materials they are constituted of. This crucial task relies heavily on the application of scientific analytical methods to answer material and conservation-related questions. The fundamental contribution of this analytical approach led, in the past decades, to an ever-deepening understanding of the factors governing the degradation of cultural heritage. However, the extreme complexity of the heritage object-environment system results in a massive research field, which inevitably presents relevant open questions. This is where the present PhD work comes into play, attempting to fill knowledge gaps in literature by starting from specific case studies and un-answered research questions. The multianalytical research conducted during this PhD unraveled fundamental information on the properties governing the reactivity and long-term behavior of different classes of materials, from α-brass in an indoor environment to artists’ pigments in the presence of light, moisture and soluble particulate matter (PM). The paramount importance of the synthesis conditions on the composition, physical properties and reactivity of heritage materials was also demonstrated, in particular for stable lead pyroantimonate and unstable Geranium lake artists’ pigments. Moreover, the study and characterization of specific heritage objects, namely a series of 16th century reliquary altarpieces and the painting L’Arlesienne, by Vincent Van Gogh, allowed to obtain relevant insights into their composition and on potential risks for their conservation. The challenging nature of the samples considered, created the perfect opportunity to test an innovative spectroscopic technique, optical photo-thermal IR (O-PTIR), for the characterization of heritage materials. Striking results were obtained, highlighting a great potential for the application of this non-destructive sub-micron molecular spectroscopy to the analysis of cultural heritage. Finally, in the last section of this work, strategies to implement the continuous monitoring of PM levels in indoor environmental quality studies were also considered, with a particular focus on the identification of environmental hazards for the collections housed in specific conservation environments (War Heritage Institute in Brussels and St. Martin’s church in Aalst, BE).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177849			Serial	8319
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	Author	Neelisetty, K.K.; Kumar C.N., S.; Kashiwar, A.; Scherer, T.; Chakravadhanula, V.S.K.; Kuebel, C.
	Title	Novel thin film lift-off process for in situ TEM tensile characterization			Type	A1 Journal article
	Year	2021	Publication	Microscopy And Microanalysis	Abbreviated Journal	Microsc Microanal
	Volume	27	Issue	S1	Pages	216-217
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276	ISBN		Additional Links	UA library record
	Impact Factor	1.891	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.891
	Call Number	UA @ admin @ c:irua:183617			Serial	6873
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	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A.
	Title	Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	34	Pages	18752-18759
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000686236800001	Publication Date	2021-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:181712			Serial	7005
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	Author	Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D.M.; Ghergherehchi, M.; Chuong, N.V.; Feghhi, S.A.H.
	Title	Novel two-dimensional ZnO₂, CdO₂ and HgO₂ monolayers: a first-principles-based prediction			Type	A1 Journal article
	Year	2021	Publication	New Journal Of Chemistry	Abbreviated Journal	New J Chem
	Volume	45	Issue		Pages	9368-9374
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, the existence of monolayers with the chemical formula XO2, where X = Zn, Cd, and Hg with hexagonal and tetragonal lattice structures is theoretically predicted by means of first principles calculations. Through cohesive energy calculation and phonon dispersion simulation, it has been proven that the two-dimensional XO2 monolayers proposed are energetically and dynamically stable suggesting their potential experimental realization. Our detailed study demonstrates that these novel newly predicted materials are half-metals and dilute magnetic semiconductors, and they exhibit magnetism in the ground state. The half-metallic character could find many applications in electronic and spintronic devices. Research into the magnetic properties revealed here can enrich theoretical knowledge in this area and provide more potential candidates for XO2 2D-based materials and van der Waals heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000645671700001	Publication Date	2021-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1144-0546	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.269	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.269
	Call Number	UA @ admin @ c:irua:178245			Serial	7006
Permanent link to this record



	Author	Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A.
	Title	NO_xproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation			Type	A1 Journal article
	Year	2021	Publication	Green Chemistry	Abbreviated Journal	Green Chem
	Volume	23	Issue	4	Pages	1748-1757
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000629630600021	Publication Date	2021-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9262	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.125	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses.			Approved	Most recent IF: 9.125
	Call Number	PLASMANT @ plasmant @c:irua:176022			Serial	6678
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	Author	Bal, K.M.
	Title	Nucleation rates from small scale atomistic simulations and transition state theory			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	155	Issue	14	Pages	144111
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000755502100008	Publication Date	2021-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.965
	Call Number	UA @ admin @ c:irua:184937			Serial	8320
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	Author	Cong, S.
	Title	Numerical study on low-pressure hollow cathode argon arc plasma			Type	Doctoral thesis
	Year	2021	Publication		Abbreviated Journal
	Volume		Issue		Pages	XIX, 126 p.
	Keywords	Doctoral thesis; Philosophy; Educational sciences; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The low-pressure hollow cathode discharge made of a hollow circular tube and an anode is a type of simple structure discharge system. In particular, under the arc discharge mode, hollow cathodes have high plasma density and energy density with a wide range of adaptability of pressure and current. Low-pressure hollow cathode arc (HCA) discharges have been widely used as plasma sources in various fields such as manufacturing, vacuum welding, and aerospace since the 1960s. Despite the early experimental and applied researches on low-pressure HCA discharges, the basic theoretical study was relatively lagged much behind, resulting in many unanswered questions, such as the optimal discharge operating parameters, the power deposition inside the cathode, the causes of plasma instability, and how to effectively reduce cathode erosion and so on. Due to the special discharge structure of the hollow cathode, it is difficult to make an accurate experimental diagnosis, so a reasonable numerical simulation is an effective study method. However, up to now, there is still a lack of complete and effective numerical models which can evaluate various physical fields in the low-pressure hollow cathode discharges. To address the above problems and difficulties, a comprehensive and self-consistent 2D multi-physical coupling numerical model based on a commercial program of finite element method, the COMSOL Multiphysics, was provided in this paper. The model involves plasma transport, arc flow and heat transfer, and cathode thermal equilibrium, and can consider the effect of an applied magnetic field. The processes of secondary electron emission, thermal-field electron emission, ions and backflow high-energy electrons bombardment, and thermal radiation from the cathode surface are considered in the cathode thermal equilibrium process. Based on the above background, this paper works from the following aspects： In Chapter 1, the basic concepts of low-pressure HCA discharge including the hollow cathode effect, the basic characteristics, and operation modes were introduced firstly; Secondly, the application fields, development history, and overseas and domestic research status of hollow cathode discharge were reviewed; finally, the problems were presented and the research background was explained, and the research purpose of this paper was clarified. In Chapter 2, a complete and self-consistent numerical model of low-pressure hollow cathode discharge was proposed based on the fundamental theory and assumptions, and the set of control equations and boundary conditions in the model were elaborated. In addition, the electron energy distribution function, the collision processes, the solving tools of this model, and calculation schemes were introduced in detail. Finally, a validation example was given to test the rationality and applicability of the numerical model. In Chapter 3, the fundamental plasma properties of low-pressure hollow cathode arcs were investigated. Firstly, the ion Joule heating effect was studied. The results showed that the temperature distributions of the arc and cathode are only able to approach the experimental measurements after considering the ion Joule heating, which shows that the Joule heating of ions is crucial for the heating of the arc plasma. Secondly, by comparing the radial distribution of electron and ion density inside the cathode, the structure of the cathode sheath could be simulated well using this model. Finally, it was shown that the thermal radiation from the cathode surface is an important cooling mechanism of the cathode and only under higher surface emissivity can balance the larger heat flow given by the plasma to the cathode, and the temperature distribution of the cathode shows a non-monotonic increasing trend and is consistent with the profile of experimental measurement so that the so-called active zone is formed. In Chapter 4, the power deposition in the low-pressure HCA was studied in simulation. Two main aspects were considered: the power deposition into particles (both electrons and heavy particles) and the power deposition onto the cathode. It was found that the deposited power into particles increases with the rise of discharge current, but there is no effect on the total power deposition onto the cathode. In high-density plasmas, Coulomb collisions between electrons and ions also become very important, especially since a portion of the deposition energy on heavy particles comes mainly from the energy transfer from electrons to ions. It was also found that regardless of external parameters, half of the power deposition onto the cathode always comes from the particle contribution, while the other half is the net contribution of heat transfer and cathode radiation. The HCA model also allows the simulation of multiple discharge modes for low-pressure HCA discharges over a wide range of gas flow rates. It was also shown that the discharge operating conditions and the external magnetic field can change the distribution of the particle flow on the cathode wall. In Chapter 5, the ion sputtering erosion process on the cathode was simulated by coupling the HCA numerical model with the moving grid technique. The results showed that the ion sputtering erosion on the cathode depends on the ion flux and the plasma potential near the cathode wall and that their distribution and magnitude jointly determine the erosion morphology of the cathode. It was also found that the location of the most severe erosion on the cathode is located in the region of the densest ion flux on the cathode wall, rather than in the longitudinal correspondence with the central region of the internal positive column (IPC). The external magnetic fields can mitigate the cathode erosion and reduce the erosion depth, but stronger magnetic fields lead to a concentration of current density at the cathode tip, which can enhance erosion slightly at the cathode outlet end. Finally, the conclusions and innovation highlights were summarized, and prospects for future work were discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:178725			Serial	8323
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	Author	Uytdenhouwen, Y.; Bal, Km.; Neyts, Ec.; Meynen, V.; Cool, P.; Bogaerts, A.
	Title	On the kinetics and equilibria of plasma-based dry reforming of methane			Type	A1 Journal article
	Year	2021	Publication	Chemical Engineering Journal	Abbreviated Journal	Chem Eng J
	Volume	405	Issue		Pages	126630
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma reactors are interesting for gas-based chemical conversion but the fundamental relation between the plasma chemistry and selected conditions remains poorly understood. Apparent kinetic parameters for the loss and formation processes of individual components of gas conversion processes, can however be extracted by performing experiments in an extended residence time range (2–75 s) and ﬁtting the gas composition to a ﬁrstorder kinetic model of the evolution towards partial chemical equilibrium (PCE). We speciﬁcally investigated the diﬀerences in kinetic characteristics and PCE state of the CO2 dissociation and CH4 reforming reactions in a dielectric barrier discharge reactor (DBD), how these are mutually aﬀected when combining both gases in the dry reforming of methane (DRM) reaction, and how they change when a packing material (non-porous SiO2) is added to the reactor. We ﬁnd that CO2 dissociation is characterized by a comparatively high reaction rate of 0.120 s−1 compared to CH4 reforming at 0.041 s−1; whereas CH4 reforming reaches higher equilibrium conversions, 82% compared to 53.6% for CO2 dissociation. Combining both feed gases makes the DRM reaction to proceed at a relatively high rate (0.088 s−1), and high conversion (75.4%) compared to CO2 dissociation, through accessing new chemical pathways between the products of CO2 and CH4. The addition of the packing material can also distinctly inﬂuence the conversion rate and position of the equilibrium, but its precise eﬀect depends strongly on the gas composition. Comparing diﬀerent CO2:CH4 ratios reveals the delicate balance of the combined chemistry. CO2 drives the loss reactions in DRM, whereas CH4 in the mixture suppresses back reactions. As a result, our methodology provides some of the insight necessary to systematically tune the conversion process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000621197700003	Publication Date	2020-08-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1385-8947	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.216	Times cited		Open Access	OpenAccess
	Notes	The authors acknowledge ﬁnancial support from the European Fund for Regional Development through the cross-border collaborative Interreg V program Flanders-the Netherlands (project EnOp), the Fund for Scientiﬁc Research (FWO; grant number: G.0254.14N), a TOP-BOF project and an IOF-SBO (SynCO2Chem) project from the University of Antwerp.			Approved	Most recent IF: 6.216
	Call Number	PLASMANT @ plasmant @c:irua:172458			Serial	6411
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	Author	Alloul, A.; Cerruti, M.; Adamczyk, D.; Weissbrodt, D.G.; Vlaeminck, S.E.
	Title	Operational strategies to selectively produce purple bacteria for microbial protein in raceway reactors			Type	A1 Journal article
	Year	2021	Publication	Environmental Science & Technology	Abbreviated Journal	Environ Sci Technol
	Volume	55	Issue	12	Pages	8278-8286
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Purple non-sulfur bacteria (PNSB) show potential for microbial protein production on wastewater as animal feed. They offer good selectivity (i.e., low microbial diversity and high abundance of one species) when grown anaerobically in the light. However, the cost of closed anaerobic photobioreactors is prohibitive for protein production. Although open raceway reactors are cheaper, their feasibility to selectively grow PNSB is thus far unexplored. This study developed operational strategies to boost PNSB abundance in the biomass of a raceway reactor fed with volatile fatty acids. For a flask reactor run at a 2 day sludge retention time (SRT), matching the chemical oxygen demand (COD) loading rate to the removal rate in the light period prevented substrate availability during the dark period and increased the PNSB abundance from 50-67 to 88-94%. A raceway reactor run at a 2 day SRT showed an increased PNSB abundance from 14 to 56% when oxygen supply was reduced (no stirring at night). The best performance was achieved at the highest surface-to-volume ratio (10 m(2) m(-3) increased light availability) showing productivities up to 0.2 g protein L-1 day(-1) and a PNSB abundance of 78%. This study pioneered in PNSB-based microbial protein production in raceway reactors, yielding high selectivity while avoiding the combined availability of oxygen, COD, and darkness.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000663939900051	Publication Date	2021-06-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-936x; 1520-5851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.198	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6.198
	Call Number	UA @ admin @ c:irua:179768			Serial	8334
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	Author	Bartholomeeusen, E.; De Cremer, G.; Kennes, K.; Hammond, C.; Hermans, I.; Lu, J.-B.; Schryvers, D.; Jacobs, P.A.; Roeffaers, M.B.J.; Hofkens, J.; Sels, B.F.; Coutino-Gonzalez, E.
	Title	Optical encoding of luminescent carbon nanodots in confined spaces			Type	A1 Journal article
	Year	2021	Publication	Chemical Communications	Abbreviated Journal	Chem Commun
	Volume	57	Issue	90	Pages	11952-11955
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Stable emissive carbon nanodots were generated in zeolite crystals using near infrared photon irradiation gradually converting the occluded organic template, originally used to synthesize the zeolite crystals, into discrete luminescent species consisting of nano-sized carbogenic fluorophores, as ascertained using Raman microscopy, and steady-state and time-resolved spectroscopic techniques. Photoactivation in a confocal laser fluorescence microscope allows 3D resolved writing of luminescent carbon nanodot patterns inside zeolites providing a cost-effective and non-toxic alternative to previously reported metal-based nanoclusters confined in zeolites, and opens up opportunities in bio-labelling and sensing applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000711122000001	Publication Date	2021-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-7345; 1364-548x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.319	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.319
	Call Number	UA @ admin @ c:irua:184147			Serial	6876
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	Author	Psilodimitrakopoulos, S.; Orekhov, A.; Mouchliadis, L.; Jannis, D.; Maragkakis, G.M.; Kourmoulakis, G.; Gauquelin, N.; Kioseoglou, G.; Verbeeck, J.; Stratakis, E.
	Title	Optical versus electron diffraction imaging of Twist-angle in 2D transition metal dichalcogenide bilayers			Type	A1 Journal article
	Year	2021	Publication	npj 2D Materials and Applications	Abbreviated Journal
	Volume	5	Issue	1	Pages	77
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Atomically thin two-dimensional (2D) materials can be vertically stacked with van der Waals bonds, which enable interlayer coupling. In the particular case of transition metal dichalcogenide (TMD) bilayers, the relative direction between the two monolayers, coined as twist-angle, modifies the crystal symmetry and creates a superlattice with exciting properties. Here, we demonstrate an all-optical method for pixel-by-pixel mapping of the twist-angle with a resolution of 0.55(degrees), via polarization-resolved second harmonic generation (P-SHG) microscopy and we compare it with four-dimensional scanning transmission electron microscopy (4D STEM). It is found that the twist-angle imaging of WS2 bilayers, using the P-SHG technique is in excellent agreement with that obtained using electron diffraction. The main advantages of the optical approach are that the characterization is performed on the same substrate that the device is created on and that it is three orders of magnitude faster than the 4D STEM. We envisage that the optical P-SHG imaging could become the gold standard for the quality examination of TMD superlattice-based devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000694849200001	Publication Date	2021-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2397-7132	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	4	Open Access	OpenAccess
	Notes	This research has been co-financed by the European Union and Greek national funds through the Operational Program Competitiveness, Entrepreneurship and Innovation, under the call European R & T Cooperation-Grant Act of Hellenic Institutions that have successfully participated in Joint Calls for Proposals of European Networks ERA NETS (National project code: GRAPH-EYE T8 Epsilon Rho Alpha 2-00009 and European code: 26632, FLAGERA). L.M., G.Ko. and G.Ki. acknowledge funding by the Hellenic Foundation for Research and Innovation (H.F.R.I.) under the “First Call for H.F.R.I. Research Projects to support Faculty members and Researchers and the procurement of high-cost research equipment grant” (Project No: HFRI-FM17-3034). GKi, S.P. and G.M.M. acknowledge funding from a research co-financed by Greece and the European Union (European Social Fund-ESF) through the Operational Programme “Human Resources Development, Education and Lifelong Learning 2014-2020” in the context of the project “Crystal quality control of two-dimensional materials and their heterostructures via imaging of their non-linear optical properties” (MIS 5050340)“. J.V acknowledges funding from FWO G093417N ('Compressed sensing enabling low dose imaging in transmission electron microscopy') from the Flanders Research Fund, EU. J.V. and N.G. acknowledge funding from the European Union under the Horizon 2020 programme within a contract for Integrating Activities for Advanced Communities No 823717-ESTEEM3. J.V. N.G. and A.O. acknowledge funding through a GOA project ”Solarpaint" of the University of Antwerp.			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:181610			Serial	6877
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	Author	de Backer, A.; Fatermans, J.; den Dekker, A.J.; Van Aert, S.
	Title	Optimal experiment design for nanoparticle atom counting from ADF STEM images			Type	H2 Book chapter
	Year	2021	Publication	Advances in imaging and electron physics T2 – Advances in imaging and electron physics	Abbreviated Journal
	Volume		Issue		Pages	145-175
	Keywords	H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
	Abstract	In this chapter, the principles of detection theory are used to quantify the probability of error for atom counting from high-resolution scanning transmission electron microscopy (HRSTEM) images. Binary and multiple hypothesis testing have been investigated in order to determine the limits to the precision with which the number of atoms in a projected atomic column can be estimated. The probability of error has been calculated when using STEM images, scattering cross-sections or peak intensities as a criterion to count atoms. Based on this analysis, we conclude that scattering cross-sections perform almost equally well as images and perform better than peak intensities. Furthermore, the optimal STEM detector design can be derived for atom counting using the expression of the probability of error. We show that for very thin objects the low-angle annular dark-field (LAADF) regime is optimal and that for thicker objects the optimal inner detector angle increases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2021-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	217	Series Issue		Edition
	ISSN		ISBN	978-0-12-824607-8; 1076-5670	Additional Links	UA library record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes	ERC Consolidator project funded by the European Union grant #770887 Picometrics			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:177530			Serial	6785
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	Author	Tschulkow, M.; Compernolle, T.; Van Passel, S.
	Title	Optimal timing of multiple investment decisions in a wood value chain : a real options approach			Type	A1 Journal article
	Year	2021	Publication	Journal Of Environmental Management	Abbreviated Journal	J Environ Manage
	Volume	290	Issue		Pages	112590
	Keywords	A1 Journal article; Economics; Engineering Management (ENM)
	Abstract	A new reductive catalytic fractionation biorefinery process (RCF) is currently being developed transforming wood into high-value end-products. RCF is considered to be in the pilot stage with a technology readiness level of 5–6. Apart from the RCF-process characteristics, the economic feasibility also depends on the investment decisions that are made upstream and downstream within the wood value chain, increasing the level of uncertainty. Two investment options within the value chain are considered: an option to invest in harvesting equipment and an option to invest in the RCF. To understand the impact of multiple sources of uncertainty on the decision to invest in an innovative RCF-driven wood value chain, an analytical two-factor real options model is presented, accounting for correlated cost and price uncertainties. Two different scenarios, separated and united investments in harvesting equipment and RCF, are analyzed. In both scenarios, market uncertainty postpones investment in comparison to the traditional NPV approach. When both investments are considered separately, the investment in RCF is expected to be earlier than the investment in harvesting equipment. When both investment decisions are united, the probability of investment increases. The study reveals that RCF has the potential to stimulate investments from different investors, –upstream and midstream–, within the wood value chain. Besides, the introduced real options model proofs its ability to assess the economic feasibility of innovative technologies (e.g RCF) individually or within the value chain, taking into account multiple sources of uncertainty.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000656438000005	Publication Date	2021-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0301-4797	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.01	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.01
	Call Number	UA @ admin @ c:irua:179487			Serial	6937
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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	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
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	Author	Altantzis, T.; Wang, D.; Kadu, A.; van Blaaderen, A.; Bals, S.
	Title	Optimized 3D Reconstruction of Large, Compact Assemblies of Metallic Nanoparticles			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	47	Pages	26240-26246
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	3D characterization of assemblies of nanoparticles is of great importance to determine their structure-property connection. Such investigations become increasingly more challenging when the assemblies become larger and more compact. In this paper, we propose an optimized approach for electron tomography to minimize artefacts related to beam broadening in High Angle Annular Dark-Field Scanning Transmission Electron Microscopy mode. These artefacts are typically present at one side of the reconstructed 3D data set for thick nanoparticle assemblies. To overcome this problem, we propose a procedure in which two tomographic tilt series of the same sample are acquired. After acquiring the first series, the sample is flipped over 180o, and a second tilt series is acquired. By merging the two reconstructions, blurring in the reconstructed volume is minimized. Next, this approach is combined with an advanced three-dimensional reconstruction algorithm yielding quantitative structural information. Here, the approach is applied to a thick and compact assembly of spherical Au nanoparticles, but the methodology can we used to investigate a broad range of samples.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000752810100031	Publication Date	2021-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	4	Open Access	OpenAccess
	Notes	This work was supported by the European Research Council (grant No. 815128−REALNANO to S.B.). T.A. acknowledges the University of Antwerp Research fund (BOF). D.W. and A.v.B. acknowledge partial financial support from the European Research Council under the European Union’s Seventh Framework Program (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 894254 SuprAtom).; sygmaSB			Approved	Most recent IF: 4.536
	Call Number	EMAT @ emat @c:irua:185224			Serial	6904
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	Author	van der Jeught, S.; Muyshondt, P.G.G.; Lobato, I.
	Title	Optimized loss function in deep learning profilometry for improved prediction performance			Type	A1 Journal article
	Year	2021	Publication	JPhys Photonics	Abbreviated Journal
	Volume	3	Issue	2	Pages	024014
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Single-shot structured light profilometry (SLP) aims at reconstructing the 3D height map of an object from a single deformed fringe pattern and has long been the ultimate goal in fringe projection profilometry. Recently, deep learning was introduced into SLP setups to replace the task-specific algorithm of fringe demodulation with a dedicated neural network. Research on deep learning-based profilometry has made considerable progress in a short amount of time due to the rapid development of general neural network strategies and to the transferrable nature of deep learning techniques to a wide array of application fields. The selection of the employed loss function has received very little to no attention in the recently reported deep learning-based SLP setups. In this paper, we demonstrate the significant impact of loss function selection on height map prediction accuracy, we evaluate the performance of a range of commonly used loss functions and we propose a new mixed gradient loss function that yields a higher 3D surface reconstruction accuracy than any previously used loss functions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000641030000001	Publication Date	2021-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2515-7647	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:178171			Serial	6797
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	Author	MacArthur, K.E.; Yankovich, A.B.; Béché, A.; Luysberg, M.; Brown, H.G.; Findlay, S.D.; Heggen, M.; Allen, L.J.
	Title	Optimizing Experimental Conditions for Accurate Quantitative Energy-Dispersive X-ray Analysis of Interfaces at the Atomic Scale			Type	A1 Journal article
	Year	2021	Publication	Microscopy And Microanalysis	Abbreviated Journal	Microsc Microanal
	Volume		Issue		Pages	1-15
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The invention of silicon drift detectors has resulted in an unprecedented improvement in detection efficiency for energy-dispersive X-ray (EDX) spectroscopy in the scanning transmission electron microscope. The result is numerous beautiful atomic-scale maps, which provide insights into the internal structure of a variety of materials. However, the task still remains to understand exactly where the X-ray signal comes from and how accurately it can be quantified. Unfortunately, when crystals are aligned with a low-order zone axis parallel to the incident beam direction, as is necessary for atomic-resolution imaging, the electron beam channels. When the beam becomes localized in this way, the relationship between the concentration of a particular element and its spectroscopic X-ray signal is generally nonlinear. Here, we discuss the combined effect of both spatial integration and sample tilt for ameliorating the effects of channeling and improving the accuracy of EDX quantification. Both simulations and experimental results will be presented for a perovskite-based oxide interface. We examine how the scattering and spreading of the electron beam can lead to erroneous interpretation of interface compositions, and what approaches can be made to improve our understanding of the underlying atomic structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000664532400007	Publication Date	2021-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1431-9276	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.891	Times cited		Open Access	OpenAccess
	Notes	The authors would like to thank Jürgen Schubert for helping to supply the sample and valuable discussions on the topic. K. E. MacArthur and M. Heggen acknowledge the Helmholtz Funding agency and the DFG (grant number HE 7192/1-2) for their financial support of this work. L. J. Allen acknowledges the support of the Alexander von Humboldt Foundation. This research was supported under the Discovery Projects funding scheme of the Australian Research Council (Projects DP140102538 and FT190100619). K.E. MacArthur, A.B. Yankovich and A. Béché acknowledge support from the European Union’s Horizon 2020 research innovation program under grant agreement No. 823717 – ESTEEM3. A.B. Yankovich also acknowledges support from the Materials Science Area of Advance at Chalmers and the Swedish Research Council (VR, under grant No: 2020-04986).; esteem3TA; esteem3reported			Approved	Most recent IF: 1.891
	Call Number	EMAT @ emat @c:irua:178129			Serial	6760
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	Author	Lin, A.; Razzokov, J.; Verswyvel, H.; Privat-Maldonado, A.; De Backer, J.; Yusupov, M.; Cardenas De La Hoz, E.; Ponsaerts, P.; Smits, E.; Bogaerts, A.
	Title	Oxidation of Innate Immune Checkpoint CD47 on Cancer Cells with Non-Thermal Plasma			Type	A1 Journal article
	Year	2021	Publication	Cancers	Abbreviated Journal	Cancers
	Volume	13	Issue	3	Pages	579
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Laboratory for Experimental Hematology (LEH); Center for Oncological Research (CORE)
	Abstract	Non-thermal plasma (NTP) therapy has been emerging as a promising cancer treatment strategy, and recently, its ability to locally induce immunogenic cancer cell death is being unraveled. We hypothesized that the chemical species produced by NTP reduce immunosuppressive surface proteins and checkpoints that are overexpressed on cancerous cells. Here, 3D in vitro tumor models, an in vivo mouse model, and molecular dynamics simulations are used to investigate the effect of NTP on CD47, a key innate immune checkpoint. CD47 is immediately modulated after NTP treatment and simulations reveal the potential oxidized salt-bridges responsible for conformational changes. Umbrella sampling simulations of CD47 with its receptor, signal-regulatory protein alpha (SIRPα), demonstrate that the induced-conformational changes reduce its binding affinity. Taken together, this work provides new insight into fundamental, chemical NTP-cancer cell interaction mechanisms and a previously overlooked advantage of present NTP cancer therapy: reducing immunosuppressive signals on the surface of cancer cells.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000614960600001	Publication Date	2021-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2072-6694	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes	We thank Erik Fransen (University of Antwerp; Antwerp, Belgium) for his help and guidance on the statistical analysis.			Approved	Most recent IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:176455			Serial	6709
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	Author	Yusupov, M.; Privat-Maldonado, A.; Cordeiro, R.M.; Verswyvel, H.; Shaw, P.; Razzokov, J.; Smits, E.; Bogaerts, A.
	Title	Oxidative damage to hyaluronan–CD44 interactions as an underlying mechanism of action of oxidative stress-inducing cancer therapy			Type	A1 Journal article
	Year	2021	Publication	Redox Biology	Abbreviated Journal	Redox Biol
	Volume	43	Issue		Pages	101968
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE)
	Abstract	Multiple cancer therapies nowadays rely on oxidative stress to damage cancer cells. Here we investigated the biological and molecular effect of oxidative stress on the interaction between CD44 and hyaluronan (HA), as interrupting their binding can hinder cancer progression. Our experiments demonstrated that the oxidation of HA decreased its recognition by CD44, which was further enhanced when both CD44 and HA were oxidized. The reduction of CD44–HA binding negatively affected the proliferative state of cancer cells. Our multi-level atomistic simulations revealed that the binding free energy of HA to CD44 decreased upon oxidation. The effect of HA and CD44 oxidation on CD44–HA binding was similar, but when both HA and CD44 were oxidized, the effect was much larger, in agreement with our experiments. Hence, our experiments and computations support our hypothesis on the role of oxidation in the disturbance of CD44–HA interaction, which can lead to the inhibition of proliferative signaling pathways inside the tumor cell to induce cell death.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000657371800005	Publication Date	2021-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2213-2317	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited		Open Access	OpenAccess
	Notes	Fwo; The authors acknowledge the Turing HPC infrastructure at the CalcUA core facility of the University of Antwerp (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA, where all computational work was performed.			Approved	Most recent IF: 6.337
	Call Number	PLASMANT @ plasmant @c:irua:177780			Serial	6750
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	Author	Van Tendeloo, M.; Xie, Y.; Van Beeck, W.; Zhu, W.; Lebeer, S.; Vlaeminck, S.E.
	Title	Oxygen control and stressor treatments for complete and long-term suppression of nitrite-oxidizing bacteria in biofilm-based partial nitritation/anammox			Type	A1 Journal article
	Year	2021	Publication	Bioresource Technology	Abbreviated Journal	Bioresource Technol
	Volume	342	Issue		Pages	125996
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Mainstream nitrogen removal by partial nitritation/anammox (PN/A) can realize energy and cost savings for sewage treatment. Selective suppression of nitrite oxidizing bacteria (NOB) remains a key bottleneck for PN/A implementation. A rotating biological contactor was studied with an overhead cover and controlled air/N2 inflow to regulate oxygen availability at 20 °C. Biofilm exposure to dissolved oxygen concentrations < 0.51 ± 0.04 mg O2 L-1 when submerged in the water and < 1.41 ± 0.31 mg O2 L-1 when emerged in the headspace (estimated), resulted in complete and long-term NOB suppression with a low relative nitrate production ratio of 10 ± 4%. Additionally, weekly biofilm stressor treatments with free ammonia (FA) (29 ± 1 mg NH3-N L-1 for 3 h) could improve the NOB suppression while free nitrous acid treatments had insufficient effect. This study demonstrated the potential of managing NOB suppression in biofilm-based systems by oxygen control and recurrent FA exposure, opening opportunities for resource efficient nitrogen removal.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000704455300005	Publication Date	2021-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0960-8524	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.651	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.651
	Call Number	UA @ admin @ c:irua:181301			Serial	8355
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	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	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
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