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“The role of carbon monoxide in the catalytic synthesis of endohedral carbyne”. Mehmonov K, Ergasheva A, Yusupov M, Khalilov U, Journal of applied physics 134, 144303 (2023). http://doi.org/10.1063/5.0160892
Abstract: The unique physical properties of carbyne, a novel carbon nanostructure, have attracted considerable interest in modern nanotechnology. While carbyne synthesis has been accomplished successfully using diverse techniques, the underlying mechanisms governing the carbon monoxide-dependent catalytic synthesis of endohedral carbyne remain poorly understood. In this simulation-based study, we investigate the synthesis of endohedral carbyne from carbon and carbon monoxide radicals in the presence of a nickel catalyst inside double-walled carbon nanotubes with a (5,5)@(10,10) structure. The outcome of our investigation demonstrates that the incorporation of the carbon atom within the Ni-n@(5,5)@(10,10) model system initiates the formation of an elongated carbon chain. In contrast, upon the introduction of carbon monoxide radicals, the growth of the carbyne chain is inhibited as a result of the oxidation of endohedral nickel clusters by oxygen atoms after the initial steps of nucleation. Our findings align with prior theoretical, simulation, and experimental investigations, reinforcing their consistency and providing valuable insights into the synthesis of carbyne-based nanodevices that hold promising potential for future advancements in nanotechnology.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.2
DOI: 10.1063/5.0160892
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“Meta-analysis of CO₂, conversion, energy efficiency, and other performance data of plasma-catalysis reactors with the open access PIONEER database”. Salden A, Budde M, Garcia-Soto CA, Biondo O, Barauna J, Faedda M, Musig B, Fromentin C, Nguyen-Quang M, Philpott H, Hasrack G, Aceto D, Cai Y, Jury FA, Bogaerts A, Da Costa P, Engeln R, Galvez ME, Gans T, Garcia T, Guerra V, Henriques C, Motak M, Navarro MV, Parvulescu VI, Van Rooij G, Samojeden B, Sobota A, Tosi P, Tu X, Guaitella O, Journal of energy chemistry 86, 318 (2023). http://doi.org/10.1016/J.JECHEM.2023.07.022
Abstract: This paper brings the comparison of performances of CO2 conversion by plasma and plasma-assisted catalysis based on the data collected from literature in this field, organised in an open access online data-base. This tool is open to all users to carry out their own analyses, but also to contributors who wish to add their data to the database in order to improve the relevance of the comparisons made, and ultimately to improve the efficiency of CO2 conversion by plasma-catalysis. The creation of this database and data-base user interface is motivated by the fact that plasma-catalysis is a fast-growing field for all CO2 con-version processes, be it methanation, dry reforming of methane, methanolisation, or others. As a result of this rapid increase, there is a need for a set of standard procedures to rigorously compare performances of different systems. However, this is currently not possible because the fundamental mechanisms of plasma-catalysis are still too poorly understood to define these standard procedures. Fortunately how-ever, the accumulated data within the CO2 plasma-catalysis community has become large enough to war-rant so-called “big data” studies more familiar in the fields of medicine and the social sciences. To enable comparisons between multiple data sets and make future research more effective, this work proposes the first database on CO2 conversion performances by plasma-catalysis open to the whole community. This database has been initiated in the framework of a H2020 European project and is called the “PIONEER DataBase”. The database gathers a large amount of CO2 conversion performance data such as conversion rate, energy efficiency, and selectivity for numerous plasma sources coupled with or without a catalyst. Each data set is associated with metadata describing the gas mixture, the plasma source, the nature of the catalyst, and the form of coupling with the plasma. Beyond the database itself, a data extraction tool with direct visualisation features or advanced filtering functionalities has been developed and is available online to the public. The simple and fast visualisation of the state of the art puts new results into context, identifies literal gaps in data, and consequently points towards promising research routes. More advanced data extraction illustrates the impact that the database can have in the understanding of plasma-catalyst coupling. Lessons learned from the review of a large amount of literature during the setup of the database lead to best practice advice to increase comparability between future CO2 plasma-catalytic studies. Finally, the community is strongly encouraged to contribute to the database not only to increase the visibility of their data but also the relevance of the comparisons allowed by this tool. (c) 2023 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. This is an open access article under the CC BY license (http://creati- vecommons.org/licenses/by/4.0/).
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 13.1
DOI: 10.1016/J.JECHEM.2023.07.022
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“Superconductor-semiconductor hybrid capacitance with a nonlinear charge-voltage profile”. Lauwens J, Kerkhofs L, Sala A, Sorée B, Journal of physics: D: applied physics 57, 025301 (2024). http://doi.org/10.1088/1361-6463/ACFE87
Abstract: Electronic devices that work in the quantum regime often employ hybrid nanostructures to bring about a nonlinear behaviour. The nonlinearity that these can provide has proven to be useful, in particular, for applications in quantum computation. Here we present a hybrid device that acts as a capacitor with a nonlinear charge-voltage relation. The device consists of a nanowire placed between the plates of a coplanar capacitor, with a co-parallel alignment. At low temperatures, due to the finite density of states on the nanowire, the charge distribution in the capacitor is uneven and energy-dependent, resulting in a charge-dependent effective capacitance. We study this system analytically and numerically, and show that the nonlinearity of the capacitance is significant enough to be utilized in circuit quantum electrodynamics. The resulting nonlinearity can be switched on, modulated, and switched off by an external potential, thus making this capacitive device highly versatile for uses in quantum computation.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1088/1361-6463/ACFE87
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“CO₂, electrochemical reduction with Zn-Al layered double hydroxide-loaded gas-diffusion electrode”. Nakazato R, Matsumoto K, Yamaguchi N, Cavallo M, Crocella V, Bonino F, Quintelier M, Hadermann J, Rosero-navarro NC, Miura A, Tadanaga K, Electrochemistry 91, 097003 (2023). http://doi.org/10.5796/ELECTROCHEMISTRY.23-00080
Abstract: Carbon dioxide electrochemical reduction (CO2ER) has attracted considerable attention as a technology to recycle CO2 into raw materials for chemicals using renewable energies. We recently found that Zn-Al layered double hydroxides (Zn-Al LDH) have the CO-forming CO2ER activity. However, the activity was only evaluated by using the liquid-phase CO2ER. In this study, Ni-Al and Ni-Fe LDHs as well as Zn-Al LDH were synthesized using a facile coprecipitation process and the gas-phase CO2ER with the LDH-loaded gas-diffusion electrode (GDE) was examined. The products were characterized by XRD, STEM-EDX, BF-TEM and ATR-IR spectroscopy. In the ATR-IR results, the interaction of CO2 with Zn-Al LDH showed a different carbonates evolution with respect to other LDHs, suggesting a different electrocatalytic activity. The LDH-loaded GDE was prepared by simple drop-casting of a catalyst ink onto carbon paper. For gas-phase CO2ER, only Zn-Al LDH exhibited the CO2ER activity for carbon monoxide (CO) formation. By using different potassium salt electrolytes affording neutral to strongly basic conditions, such as KCl, KHCO3 and KOH, the gas-phase CO2ER with Zn-Al LDH-loaded GDE showed 1.3 to 2.1 times higher partial current density for CO formation than the liquid-phase CO2ER.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.5796/ELECTROCHEMISTRY.23-00080
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“Geospatial environmental techno-economic assessment of pretreatment technologies for bioethanol production”. Vasilakou K, Nimmegeers P, Billen P, Van Passel S, Renewable and sustainable energy reviews 187, 113743 (2023). http://doi.org/10.1016/J.RSER.2023.113743
Abstract: Second-generation biofuels, starting from lignocellulosic biomass, are considered as a renewable alternative for fossil fuels with lower environmental impact and potentially higher supply and energy security. The economic and environmental performance of second-generation bioethanol production from corn stover in the European Union (EU) is studied, starting in Belgium as base case. A comparative environmental techno-economic assessment has been conducted, with process simulations in Aspen Plus and corn stover availability data in thirteen EU countries to calculate minimum ethanol selling prices (MESP) and Greenhouse gas emissions (GHGe). In this analysis, the emphasis is on the comparison of different pretreatment technologies, namely (i) dilute acid, (ii) alkaline, (iii) steam explosion and (iv) liquid hot water. Dilute acid showed the best economic and environmental performance for the base case scenario. Within the EU, Hungary and Romania presented the lowest MESP for the steam explosion model at 0.39 and 0.43 EUR/L respectively. Poland showed the lowest GHGe, at 0.46 kg CO2eq/L for the alkaline model, mainly due to the avoided product allocation on electricity and its high carbon intensity in the electricity generation sector. The second lowest GHGe were obtained in France for the dilute acid model and are attributed to its low agricultural emissions intensity. This study identifies a location-dependence of the economic and environmental performance of pretreatment technologies, which can be extrapolated from the EU to other large regions around the world and should be taken into consideration by decision-makers.
Keywords: A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 15.9
DOI: 10.1016/J.RSER.2023.113743
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“Stories of the life of Saint George : materials and techniques from a Barbelli mural painting”. Menegaldo B, Aleccia D, Nuyts G, Amato A, Orsega EF, Moro G, Balliana E, De Wael K, Moretto LM, Beltran V, Studies in conservation , 1 (2023). http://doi.org/10.1080/00393630.2023.2262842
Abstract: Gian Giacomo Inchiocchio (1604-1656), better known as Barbelli, was one of the main exponents of Lombard painting of the seventeenth century. A large body of work is attributed to him, encompassing a wide range of drawings, murals, and oil paintings. However, despite his broad production, there are still many open questions regarding his painting techniques and materials. In this paper, a multi-analytical study of the cycle Stories of the life of Saint George that originally decorated the presbytery of the parish church of Casaletto Vaprio (Cremona, Italy) was performed, combining non-invasive techniques with the characterisation of selected micro samples. Results show that Barbelli used a very limited number of inorganic pigments, often mixing them together to create different colours and shades. Remains of caseinate and degradation products (i.e. weddellite and whewellite) related to the strappo intervention were also highlighted. The study helped to decipher the materials and technique of this painting, providing data that can be used as a reference to study his extensive production.
Keywords: A1 Journal article; Art; History; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 0.8
DOI: 10.1080/00393630.2023.2262842
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Vermeulen S, Cools J, Staes J, Van Passel S (2023) A review of economic assessments of drought risk reduction approaches in agriculture. 118909–118912
Abstract: Due to climate change, the frequency and intensity of droughts are expected to increase. To improve resilience to droughts, proactive drought management is essential. Economic assessments are typically included to decide on the drought risk-reducing investments to make. The choice of both methods and scope of economic assessments influences the outcome, and thus the investment choice. This paper aims to identify how comprehensively economic assessments are applied in practice. Through a systematic literature review, 14 actual economic assessments are identified and their methods are evaluated based on seven criteria for economic assessments as derived from the United Nations Framework Convention on Climate Change (UNFCCC). The results show that in practice, economic assessments rarely address all criteria. Applying a limited number of criteria reduces the scope and narrows the approach, possibly leading to the underestimation of drought risk reduction approaches’ related benefits. Applying the seven criteria in practice will improve the results of economic assessments of drought risk reduction measures, allowing for optimal investment selection. Based on the different criteria, a Framework for Economic Assessments of Drought Risk-Reducing Applications (FEADRRA) is proposed. Applying the criteria of the framework can support decision-makers in drought risk management and in carrying out the most fitting drought interventions.
Keywords: Administrative Services; A1 Journal article; Economics; Ecosphere; Engineering Management (ENM)
Impact Factor: 8.7
DOI: 10.1016/J.JENVMAN.2023.118909
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“Editorial hydrogen production storage and use”. Perreault P, Preuster P, Current opinion in green and sustainable chemistry 44, 100861 (2023). http://doi.org/10.1016/J.COGSC.2023.100861
Abstract: In the pursuit of clean and sustainable energy sources, hydrogen has emerged as a key contender, offering high energy density and the potential to serve as a carbon-neutral fuel. However, one of the major challenges associated with hydrogen is efficient and safe storage and transportation. In this Special Edition, we delve into the exciting developments in the upcoming hydrogen economy, from its sustainable production to chemical hydrogen storage. Some of our reviews focus on particular technologies namely on liquid organic hydrogen carriers (LOHCs) and the utilization of ammonia as a hydrogen carrier.
Keywords: Editorial; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 9.3
DOI: 10.1016/J.COGSC.2023.100861
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“The peculiar potential of transition metal dichalcogenides for thermoelectric applications : a perspective on future computational research”. Sargin GO, Sarikurt S, Sevincli H, Sevik C, Journal of applied physics 133, 150902 (2023). http://doi.org/10.1063/5.0130350
Abstract: The peculiar potential transition metal dichalcogenides in regard to sensor and device applications have been exhibited by both experimental and theoretical studies. The use of these materials, thermodynamically stable even at elevated temperatures, particularly in nano- and optoelectronic technology, is about to come true. On the other hand, the distinct electronic and thermal transport properties possessing unique coherency, which may result in higher thermoelectric efficiency, have also been reported. However, exploiting this potential in terms of power generation and cooling applications requires a deeper understanding of these materials in this regard. This perspective study, concentrated with this intention, summarizes thermoelectric research based on transition metal dichalcogenides from a broad perspective and also provides a general evaluation of future theoretical investigations inevitable to shed more light on the physics of electronic and thermal transport in these materials and to lead future experimental research.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.2
DOI: 10.1063/5.0130350
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Nakazato R, Matsumoto K, Yamaguchi N, Cavallo M, Crocella V, Bonino F, Quintelier M, Hadermann J, Rosero-Navarro NC, Miura A, Tadanaga K (2023) CO2 Electrochemical Reduction with Zn-Al Layered Double Hydroxide-Loaded Gas-Diffusion Electrode (Supporting Information)
Abstract: Carbon dioxide electrochemical reduction (CO2ER) has attracted considerable attention as a technology to recycle CO2 into raw materials for chemicals using renewable energies. We recently found that Zn-Al layered double hydroxides (Zn-Al LDH) have the CO-forming CO2ER activity. However, the activity was only evaluated by using the liquid-phase CO2ER. In this study, Ni-Al and Ni-Fe LDHs as well as Zn-Al LDH were synthesized using a facile coprecipitation process and the gas-phase CO2ER with the LDH-loaded gas-diffusion electrode (GDE) was examined. The products were characterized by XRD, STEM-EDX, BF-TEM and ATR-IR spectroscopy. In the ATR-IR results, the interaction of CO2 with Zn-Al LDH showed a different carbonates evolution with respect to other LDHs, suggesting a different electrocatalytic activity. The LDH-loaded GDE was prepared by simple drop-casting of a catalyst ink onto carbon paper. For gas-phase CO2ER, only Zn-Al LDH exhibited the CO2ER activity for carbon monoxide (CO) formation. By using different potassium salt electrolytes affording neutral to strongly basic conditions, such as KCl, KHCO3 and KOH, the gas-phase CO2ER with Zn-Al LDH-loaded GDE showed 1.3 to 2.1 times higher partial current density for CO formation than the liquid-phase CO2ER.
Keywords: Dataset; Electron microscopy for materials research (EMAT)
DOI: 10.50892/DATA.ELECTROCHEMISTRY.24069993
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“Effect of lipid oxidation on the channel properties of Cx26 hemichannels : a molecular dynamics study”. Oliveira MC, Cordeiro RM, Bogaerts A, Archives of biochemistry and biophysics 746, 109741 (2023). http://doi.org/10.1016/J.ABB.2023.109741
Abstract: Intercellular communication plays a crucial role in cancer, as well as other diseases, such as inflammation, tissue degeneration, and neurological disorders. One of the proteins responsible for this, are connexins (Cxs), which come together to form a hemichannel. When two hemichannels of opposite cells interact with each other, they form a gap junction (GJ) channel, connecting the intracellular space of these cells. They allow the passage of ions, reactive oxygen and nitrogen species (RONS), and signaling molecules from the interior of one cell to another cell, thus playing an essential role in cell growth, differentiation, and homeostasis. The importance of GJs for disease induction and therapy development is becoming more appreciated, especially in the context of oncology. Studies have shown that one of the mechanisms to control the formation and disruption of GJs is mediated by lipid oxidation pathways, but the underlying mechanisms are not well understood. In this study, we performed atomistic molecular dynamics simulations to evaluate how lipid oxidation influences the channel properties of Cx26 hemichannels, such as channel gating and permeability. Our results demonstrate that the Cx26 hemichannel is more compact in the presence of oxidized lipids, decreasing its pore diameter at the extracellular side and increasing it at the amino terminus domains, respectively. The permeability of the Cx26 hemichannel for water and RONS molecules is higher in the presence of oxidized lipids. The latter may facilitate the intracellular accumulation of RONS, possibly increasing oxidative stress in cells. A better understanding of this process will help to enhance the efficacy of oxidative stress-based cancer treatments.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.9
DOI: 10.1016/J.ABB.2023.109741
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“Modeling symmetric and defect-free carbon schwarzites into various zeolite templates”. Marazzi E, Ghojavand A, Pirard J, Petretto G, Charlier J-C, Rignanese G-M, Carbon 215, 118385 (2023). http://doi.org/10.1016/J.CARBON.2023.118385
Abstract: Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating (Braun et al., 2018). However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes – CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 10.9
DOI: 10.1016/J.CARBON.2023.118385
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“The circular economy potential of reversible bonding in smartphones”. Parchomenko A, De Smet S, Pals E, Vanderreydt I, Van Opstal W, Sustainable Production and Consumption 41, 362 (2023). http://doi.org/10.1016/J.SPC.2023.08.017
Abstract: The increased use of adhesive bonding in manufacturing is an important barrier to implement circular economy strategies, including repair, refurbishment, and high-quality recycling. The circular economy potential of reversible adhesives that are debondable on demand, however, remains largely unexplored. In this paper we apply an integrated technology-agnostic framework to smartphones to identify and quantify the circular econ-omy potential of reversible bonding. In this framework we combine insights from Life Cycle Assessment, Life Cycle Costing, and Statistical Entropy Analysis. We find that reversible bonding of smartphones can be an enabler for circular strategies and have a considerable positive impact on preserving higher functionality on a product, component, and material level. The major added value of reversible bonding is its potential to replace and update parts, retaining the main environmental hotspot of a smartphone. Firms, however, will not likely switch to this technology, even though bonding and debonding make up only a small fraction of total lifecycle costs. Therefore, policy recommendations include mandatory policies on repairability and public procurement favouring the use of reversible bonding techniques. This would alter incentives in contexts where consumer preferences for lease markets cannot be taken for granted. The evaluation of different debonding scenarios from three distinct per-spectives provides a comprehensive, more reliable, and robust understanding of the trade-offs related to debonding and its potential contribution to the circular economy.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 12.1
DOI: 10.1016/J.SPC.2023.08.017
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“Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂”. Duran TA, Šabani D, Milošević, MV, Sahin H, Physical chemistry, chemical physics 25, 27141 (2023). http://doi.org/10.1039/D3CP02631K
Abstract: Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.3
DOI: 10.1039/D3CP02631K
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“Recent progress on two-dimensional van der Waals heterostructures for photocatalytic water splitting : a selective review”. Zhang C, Ren K, Wang S, Luo Y, Tang W, Sun M, Journal of physics: D: applied physics 56, 483001 (2023). http://doi.org/10.1088/1361-6463/ACF506
Abstract: Hydrogen production through photocatalytic water splitting is being developed swiftly to address the ongoing energy crisis. Over the past decade, with the rise of graphene and other two-dimensional (2D) materials, an increasing number of computational and experimental studies have focused on relevant van der Waals (vdW) semiconductor heterostructures for photocatalytic water splitting. In this review, the fundamental mechanism and distinctive performance of type-II and Z-scheme vdW heterostructure photocatalysts are presented. Accordingly, we have conducted a systematic review of recent studies focusing on candidates for photocatalysts, specifically vdW heterostructures involving 2D transition metal disulfides (TMDs), 2D Janus TMDs, and phosphorenes. The photocatalytic performance of these heterostructures and their suitability in theoretical scenarios are discussed based on their electronic and optoelectronic properties, particularly in terms of band structures, photoexcited carrier dynamics, and light absorption. In addition, various approaches for tuning the performance of these potential photocatalysts are illustrated. This strategic framework for constructing and modulating 2D heterostructure photocatalysts is expected to provide inspiration for addressing possible challenges in future studies.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.4
DOI: 10.1088/1361-6463/ACF506
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“Direct observation of cation diffusion driven surface reconstruction at van der Waals gaps”. Cui W, Lin W, Lu W, Liu C, Gao Z, Ma H, Zhao W, Van Tendeloo G, Zhao W, Zhang Q, Sang X, Nature communications 14, 554 (2023). http://doi.org/10.1038/S41467-023-35972-9
Abstract: Weak interlayer van der Waals (vdW) bonding has significant impact on the surface/interface structure, electronic properties, and transport properties of vdW layered materials. Unraveling the complex atomistic dynamics and structural evolution at vdW surfaces is therefore critical for the design and synthesis of the next-generation vdW layered materials. Here, we show that Ge/Bi cation diffusion along the vdW gap in layered GeBi2Te4 (GBT) can be directly observed using in situ heating scanning transmission electron microscopy (STEM). The cation concentration variation during diffusion was correlated with the local Te-6 octahedron distortion based on a quantitative analysis of the atomic column intensity and position in time-elapsed STEM images. The in-plane cation diffusion leads to out-of-plane surface etching through complex structural evolutions involving the formation and propagation of a non-centrosymmetric GeTe2 triple layer surface reconstruction on fresh vdW surfaces, and GBT subsurface reconstruction from a septuple layer to a quintuple layer. Our results provide atomistic insight into the cation diffusion and surface reconstruction in vdW layered materials. Weak interlayer van der Waals (vdW) bonding has significant impact on the structure and properties of vdW layered materials. Here authors use in-situ aberration-corrected ADF-STEM for an atomistic insight into the cation diffusion in the vdW gaps and the etching of vdW surfaces at high temperatures.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 16.6
DOI: 10.1038/S41467-023-35972-9
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“A Ricardian analysis of climate change impacts on Japan's agriculture : accounting for solar radiation”. Okamura I, Van Passel S, Fabri C, Senda T, Climate change economics 14, 2350022 (2023). http://doi.org/10.1142/S2010007823500227
Abstract: This study evaluates the effects of climate change on the net revenue of farmers in Japan. We adopted the Ricardian model, which implicitly accounts for farmers’ full adaptation. The main findings of this study are as follows. First, the Ricardian regression shows that changes in temperature significantly impact farmers’ net revenue. In contrast, changes in precipitation have limited effects on farmers’ net revenue. The results of future predictions showed that the effects of climate change are positive across the country, with varying degrees between north and south. These results are more optimistic than those in the existing literature, which frequently reveal negative climate change impacts in southern Japan. However, it should be noted that this model assumes full adaptation and does not consider the transition costs of farmers, and understanding the actual adaptive measures is an important remaining issue.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
DOI: 10.1142/S2010007823500227
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“Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors”. Santos-Castro G, Pandey T, Bruno CHV, Santos Caetano EW, Milošević, MV, Chaves A, Freire VN, Physical review B 108, 035302 (2023). http://doi.org/10.1103/PHYSREVB.108.035302
Abstract: Structural and electronic properties of silicon and germanium monolayers with two different diamondoid crystal structures are detailed ab initio. Our results show that, despite Si and Ge being well-known indirect gap semiconductors in their bulk form, their adamantane and diamantane monolayers can exhibit optically active direct gap in the visible frequency range, with highly anisotropic effective masses, depending on the monolayer crystal structure. Moreover, we reveal that gaps in these materials are highly tunable with applied strain. These stable monolayer forms of Si and Ge are therefore expected to help bridging the gap between the fast growing area of opto-electronics in two-dimensional materials and the established silicon-based technologies.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.7
DOI: 10.1103/PHYSREVB.108.035302
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“Does contract length matter? The impact of various contract-farming regimes on land-improvement investment and the efficiency of contract farmers in Pakistan”. Mazhar R, Azadi H, Van Passel S, Varnik R, Pietrzykowski M, Skominas R, Wei Z, Xuehao B, Agriculture (Basel) 13, 1651 (2023). http://doi.org/10.3390/AGRICULTURE13091651
Abstract: Land-tenure security is integral to local communities' socioeconomic development. It has been a center of debate in academia and for legislators and advocates to implement reforms to enhance efficient and sustainable development in land management. Yet, knowledge gaps remain in how various contract-farming regimes contribute to land-improvement investment and technical efficiency. This study used a data set of 650 farm households collected through a two-stage stratified sampling to investigate the influence of three contract-farming regimes: long-term, medium-term, and short-term contracts, on the land-improvement investment, productivity, and technical efficiency of contract farmers in Punjab, Pakistan. The study used multivariate probit and ordinary least square regression models to examine the posit relationships. The findings highlight that farmers with long-term land contracts have higher per hectare yield, income and profit than those with medium-term and short-term contracts. The results confirm that farmers with medium- and long-term contracts tend to invest more in land-improvement measures, i.e., organic and green manure. Further, the study findings demonstrate that long-term land tenures are more effective when farmers make decisions regarding the on-farm infrastructure, like tube-well installation, tractor ownership, and holding farm logistics. Last, the study results confirm that long-term contracts are more robust regarding technical efficiency. Moreover, the findings support the Marshallian inefficiency hypothesis and extend the literature on contract farming, land-improvement investment, and land use policy, and offer coherent policy actions for stakeholders to improve farmers' productivity, technical efficiency, and income.
Keywords: A1 Journal article; Engineering Management (ENM)
DOI: 10.3390/AGRICULTURE13091651
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“A generalized performance equation and its application in measuring the Gini index of leaf size inequality”. Lian M, Shi P, Zhang L, Yao W, Gielis J, Niklas KJ, Trees: structure and function 37, 1555 (2023). http://doi.org/10.1007/S00468-023-02448-8
Abstract: The goal of this study is to provide a rigorous tool to quantify the inequality of the leaf size distribution of an individual plant, thereby serving as a reference trait for quantifying plant adaptations to local environmental conditions. The tool to be presented and tested employs three components: (1) a performance equation (PE), which can produce flexible asymmetrical and symmetrical bell-shaped curves, (2) the Lorenz curve (i.e., the cumulative proportion of leaf size vs. the cumulative proportion of number of leaves), which is the basis for calculating, and (3) the Gini index, which measures the inequality of leaf size distribution. We sampled 12 individual plants of a dwarf bamboo and measured the area and dry mass of each leaf of each plant. We then developed a generalized performance equation (GPE) of which the PE is a special case and fitted the Lorenz curve to leaf size distribution using the GPE and PE. The GPE performed better than the PE in fitting the Lorenz curve. We compared the Gini index of leaf area distribution with that of leaf dry mass distribution and found that there was a significant difference between the two indices that might emerge from the scaling relationship between leaf dry mass and area. Nevertheless, there was a strong correlation between the two Gini indices (r2 = 0.9846). This study provides a promising tool based on the GPE for quantifying the inequality of leaf size distributions across individual plants and can be used to quantify plant adaptations to local environmental conditions.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 2.3
DOI: 10.1007/S00468-023-02448-8
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“Simon Stevin as a central figure in the development of abstract algebra and generic programming”. Gielis J, Symmetry : culture and science 34, 155 (2023). http://doi.org/10.26830/SYMMETRY_2023_2_155
Abstract: Simon Stevin (1548-1620) is mainly known for the decimal system and his Clootkrans proof. His influence is also profound in infinitesimal calculus, mechanics, and even in abstract algebra and today’s conception of polynomials, algorithms, and generic programming. Here we review his influence as assessed in generic programming. According to Dr. Stepanov, one of the most influential researchers in generic programming, Stevin’s work on polynomials can be regarded as the essence of generic programming: an algorithm from one domain can be applied in another similar domain.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.26830/SYMMETRY_2023_2_155
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“Microneedle array-based electrochemical sensor functionalized with SWCNTs for the highly sensitive monitoring of MDMA in interstitial fluid”. Drăgan A-M, Parrilla M, Cambré, S, Domínguez-Robles J, Detamornrat U, Donnelly RF, Oprean R, Cristea C, De Wael K, Microchemical journal 193, 109257 (2023). http://doi.org/10.1016/J.MICROC.2023.109257
Abstract: Illicit drug consumption constitutes a great concern worldwide due to its increased spread and abuse, and the negative consequences exerted on society. For instance, 3,4-methylenedioxymethamphetamine (MDMA), a synthetic amphetamine-type substance, was abused by 20 million people worldwide in 2020. This psychoactive substance exerts a myriad of effects on the human body being dangerous for the consumer’s health. Besides, MDMA has been used in the treatment of some psychiatric conditions. Therefore, the development of wearable devices for MDMA sensing in biological fluids is of great importance for forensic toxicology (e.g., monitoring of patients with suspected or known MDMA consumption) as well as for therapeutic management of patients. Herein, we report the development of a wearable electrochemical platform based on a hollow microneedle (MN) array sensor for the monitoring of MDMA in the interstitial fluid by square-wave voltammetry. First, the holes of the MN array were modified with conductive pastes to devise a MN patch with a three-electrode system. Subsequently, the functionalization of the working electrode with nanomaterials enhanced MDMA detection. Thereafter, analytical parameters were evaluated exhibiting a slope of 0.05 µA µM−1 within a linear range from 1 to 50 µM and a limit of detection of 0.75 µM in artificial interstitial fluid. Importantly, critical parameters such as selectivity, piercing capability, temperature, reversibility and stability were assessed. Overall, the obtained MN sensor exhibited excellent analytical performance, making it a promising tool for MDMA tracking in interstitial fluid for individuals on probation or under therapeutic treatment.
Keywords: A1 Journal article; Pharmacology. Therapy; Nanostructured and organic optical and electronic materials (NANOrOPT); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 4.8
DOI: 10.1016/J.MICROC.2023.109257
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“Inequality measure of leaf area distribution for a drought-tolerant landscape plant”. Huang L, Ratkowsky DA, Hui C, Gielis J, Lian M, Shi P, Plants 12, 3143 (2023). http://doi.org/10.3390/PLANTS12173143
Abstract: Measuring the inequality of leaf area distribution per plant (ILAD) can provide a useful tool for quantifying the influences of intra- and interspecific competition, foraging behavior of herbivores, and environmental stress on plants’ above-ground architectural structures and survival strategies. Despite its importance, there has been limited research on this issue. This paper aims to fill this gap by comparing four inequality indices to measure ILAD, using indices for quantifying household income that are commonly used in economics, including the Gini index (which is based on the Lorenz curve), the coefficient of variation, the Theil index, and the mean log deviation index. We measured the area of all leaves for 240 individual plants of the species Shibataea chinensis Nakai, a drought-tolerant landscape plant found in southern China. A three-parameter performance equation was fitted to observations of the cumulative proportion of leaf area vs. the cumulative proportion of leaves per plant to calculate the Gini index for each individual specimen of S. chinensis. The performance equation was demonstrated to be valid in describing the rotated and right shifted Lorenz curve, given that >96% of root-mean-square error values were smaller than 0.004 for 240 individual plants. By examining the correlation between any of the six possible pairs of indices among the Gini index, the coefficient of variation, the Theil index, and the mean log deviation index, the data show that these indices are closely related and can be used interchangeably to quantify ILAD.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.3390/PLANTS12173143
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Finizola e Silva M, Van Schoubroeck S, Cools J, Aboge DO, Ouma M, Olweny C, Van Passel S (2024) Local actors' perspectives on sustainable food value chains : evidence from a Q-methodology study in Kenya. 36–51
Abstract: Governments and international organizations are increasingly determined to create more sustainable food value chains (SFVCs). However, only little empirical evidence is available on how SFVCs are understood. Enquiring African food value chain actors allows gathering valuable insights into their perception of sustainability, which characteristics of sustainable food value chains they prioritize, and which obstacles to a sustainable transformation they identify. By means of a Q-methodology involving interviews with 33 Kenyan respondents, four perspectives were distinguished. The first perspective, “economic productivity and growth,” prioritizes economic growth and has only limited attention to the social dimension of sustainability. The second perspective, “food security and food availability,” believes that ensuring food security should be the key goal of SFVCs. The third perspective, “environment first,” is dedicated to the environmental dimension of sustainability; the perspective implies that protecting natural resources is the primary way to sustain this level of production. The fourth perspective, “transformative knowledge,” entails that by innovating and sharing knowledge, food value chains can become more sustainable in different areas. Overall, this study provides reliable insights into how Kenyan food value chain actors perceive sustainability in their sector and which elements they believe should be prioritized when rethinking food systems. The study results are valuable for policy-making to further define an SFVC in Kenya and to pave the way for a sustainable transformation of the food sector in developing countries.
Keywords: Administrative Services; A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
DOI: 10.1007/S13412-023-00854-5
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“Comparison of typical nitrite oxidizing bacteria suppression strategies and the effect on nitrous oxide emissions in a biofilm reactor”. Zhu W, Van Tendeloo M, De Paepe J, Vlaeminck SE, Bioresource technology 387, 129607 (2023). http://doi.org/10.1016/J.BIORTECH.2023.129607
Abstract: In mainstream partial nitritation/anammox (PN/A), suppression of nitrite oxidizing bacteria (NOB) and mitigation of N2O emissions are two essential operational goals. The N2O emissions linked to three typical NOB suppression strategies were tested in a covered rotating biological contactor (RBC) biofilm system at 21 degrees C: (i) low dissolved oxygen (DO) concentrations, and treatments with (ii) free ammonia (FA), and (iii) free nitrous acids (FNA). Low emerged DO levels effectively minimized NOB activity and decreased N2O emissions, but NOB adaptation appeared after 200 days of operation. Further NOB suppression was successfully achieved by periodic (3 h per week) treatments with FA (29.3 & PLUSMN; 2.6 mg NH3-N L-1) or FNA (3.1 & PLUSMN; 0.3 mg HNO2-N L-1). FA treatment, however, promoted N2O emissions, while FNA did not affect these. Hence, biofilm PN/A should be operated at relatively low DO levels with periodic FNA treatment to maximize nitrogen removal efficiency while avoiding high greenhouse gas emissions.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 11.4
DOI: 10.1016/J.BIORTECH.2023.129607
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“Forensic analysis of synthetic cathinones on nanomaterials-based platforms : chemometric-assisted voltametric and UPLC-MS/MS investigation”. Drăgan A-M, Feier BG, Tertis M, Bodoki E, Truta F, Stefan M-G, Kiss B, Van Durme F, De Wael K, Oprean R, Cristea C, Nanomaterials 13, 2393 (2023). http://doi.org/10.3390/NANO13172393
Abstract: Synthetic cathinones (SCs) are a group of new psychoactive substances often referred to as “legal highs” or “bath salts”, being characterized by a dynamic change, new compounds continuously emerging on the market. This creates a lack of fast screening tests, making SCs a constant concern for law enforcement agencies. Herein, we present a fast and simple method for the detection of four SCs (alpha-pyrrolidinovalerophenone, N-ethylhexedrone, 4-chloroethcathinone, and 3-chloromethcathinone) based on their electrochemical profiles in a decentralized manner. In this regard, the voltametric characterization of the SCs was performed by cyclic and square wave voltammetry. The elucidation of the SCs redox pathways was successfully achieved using liquid chromatography coupled to (tandem) mass spectrometry. For the rational identification of the ideal experimental conditions, chemometric data processing was employed, considering two critical qualitative and quantitative variables: the type of the electrochemical platform and the pH of the electrolyte. The analytical figures of merit were determined on standard working solutions using the optimized method, which exhibited wide linear ranges and LODs suitable for confiscated sample screening. Finally, the performance of the method was evaluated on real confiscated samples, the resulting validation parameters being similar to those obtained with another portable device (i.e., Raman spectrometer).
Keywords: A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 5.3
DOI: 10.3390/NANO13172393
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“Two-dimensional halide Pb-perovskite-double perovskite epitaxial heterostructures”. Singh A, Yuan B, Rahman MH, Yang H, De A, Park JY, Zhang S, Huang L, Mannodi-Kanakkithodi A, Pennycook TJ, Dou L, Journal of the American Chemical Society 145, 19885 (2023). http://doi.org/10.1021/JACS.3C06127
Abstract: Epitaxial heterostructures of two-dimensional (2D) halide perovskites offer a new platform for studying intriguing structural, optical, and electronic properties. However, difficulties with the stability of Pb- and Sn-based heterostructures have repeatedly slowed the progress. Recently, Pb-free halide double perovskites are gaining a lot of attention due to their superior stability and greater chemical diversity, but they have not been successfully incorporated into epitaxial heterostructures for further investigation. Here, we report epitaxial core-shell heterostructures via growing Pb-free double perovskites (involving combinations of Ag(I)-Bi(III), Ag-Sb, Ag-In, Na-Bi, Na-Sb, and Na-In) around Pb perovskite 2D crystals. Distinct from Pb-Pb and Pb-Sn perovskite heterostructures, growths of the Pb-free shell at 45 degrees on the (100) surface of the lead perovskite core are observed in all Pb-free cases. The in-depth structural analysis carried out with electron diffraction unequivocally demonstrates the growth of the Pb-free shell along the [110] direction of the Pb perovskite, which is likely due to the relatively lower surface energy of the (110) surface. Furthermore, an investigation of anionic interdiffusion across heterostructure interfaces under the influence of heat was carried out. Interestingly, halide anion diffusion in the Pb-free 2D perovskites is found to be significantly suppressed as compared to Pb-based 2D perovskites. The great structural tunability and excellent stability of Pb-free perovskite heterostructures may find uses in electronic and optoelectronic devices in the near future.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 15
DOI: 10.1021/JACS.3C06127
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“Effect of endohedral nickel atoms on the hydrophilicity of carbon nanotubes”. Matnazarova S, Khalilov U, Yusupov M, Molecular simulation 49, 1575 (2023). http://doi.org/10.1080/08927022.2023.2254393
Abstract: Carbon nanotubes (CNTs) have been successfully used in biomedicine, including cancer therapy, due to their unique physico-chemical properties. Because pristine CNTs exhibit hydrophobic behaviour, they can have a cytotoxic effect on cells, which limits their practical use in biomedicine. The toxicity of CNTs can be reduced by adding water-soluble functional radicals to their surface, i.e. by increasing their hydrophilicity. Another possibility for increasing the hydrophilicity of CNTs is probably filling them with endohedral metal atoms, which has not yet been studied. Thus, in this study, we use computer simulations to investigate the combined effect of endohedral nickel atoms and functional groups on the hydrophilicity of CNTs. Our simulation results show that the introduction of endohedral nickel atoms into CNTs increases their binding energy with functional groups. We also find that the addition of functional groups to the surface of CNT, along with filling it with endohedral nickel atoms, leads to an increase in the dipole moment of the CNT as well as its interaction energy with water, thereby increasing the hydrophilicity of the CNT and, consequently, its solubility in water. This, in turn, can lead to a decrease in CNT toxicity.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.1
DOI: 10.1080/08927022.2023.2254393
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“Accelerated methane storage in clathrate hydrates using mesoporous (Organo-) silica materials”. Kummamuru NB, Watson G, Ciocarlan R-G, Verbruggen SW, Cool P, Van Der Voort P, Perreault P, Fuel 354, 129403 (2023). http://doi.org/10.1016/J.FUEL.2023.129403
Abstract: Methane (CH4) clathrate hydrates have gained much attention in the ever-growing search for novel energy storage methods; however, they are currently limited due to their poor water-to-hydrate conversions and slow formation kinetics. To surmount these bottlenecks, significant research has been centered on the design of novel methods (porous media). In this vein, the present work explores two hydrophobic mesoporous solids, an alkyl-grafted mesoporous silica (SBA-15 C8) and a periodic mesoporous organosilica (Ring-PMO), in their ability to promote CH4 clathrates. Both materials have shown to facilitate CH4 clathrate formation at mild operating conditions (6 MPa and 269–276 K). The study revealed that the maximal CH4 storage capacities are strongly linked to the critical/optimal quantity of water in the system which was determined to be at 130% and 200% of the pore volume for SBA-15 C8 and Ring-PMO, respectively. Up to 90% and 95% of the maximum water-to-hydrate conversions were achieved in 90 min at the lowest experimental temperature and critical water content for SBA-15 C8 and Ring-PMO, respectively. At these conditions, SBA-15 C8 and Ring-PMO showed a maximum gas uptake of 98.2 and 101.2 mmol CH4/mol H2O, respectively. Both the materials exhibited no chemical or morphological changes post-clathrate formations (characterized using FT-IR, N2 sorption, XRD, and TEM), inferring their viability as clathrate promoters for multiple cycles. An integrated multistep model was considered adequate for representing the hydrate crystallization kinetics and fits well with the experimental kinetic data with a low average absolute deviation in water-to-hydrate conversions among the three distinct kinetic models analyzed. Overall, the results from this study demonstrate hydrophobic porous materials as effective promoters of CH4 clathrates, which could make clathrate-based CH4 storage and transport technology industrially viable.
Keywords: A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA)
Impact Factor: 7.4
DOI: 10.1016/J.FUEL.2023.129403
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“All that glitters is not gold : unraveling the material secrets behind the preservation of historical brass”. Marchetti A, Beltran V, Storme P, Nuyts G, Van Der Meeren L, Skirtach A, Otten E, Debulpaep M, Watteeuw L, De Wael K, Journal of cultural heritage 63, 179 (2023). http://doi.org/10.1016/J.CULHER.2023.07.018
Abstract: Brass is a relatively stable alloy but it tends to tarnish over time due to the interaction with the atmosphere. Thus, it is rare to observe centuries-old brass objects untouched by the passing of time. For this reason, the pristine appearance of hundreds of brass sequins in the Enclosed Gardens of Mechelen (reliquary altarpieces produced between 1530 and 1550) is remarkable. In this study, the chemical and metallographic characterization of such unexpectedly well-preserved objects is presented. The results revealed the reason for their stability to be a combination of high-quality materials (i.e. medium Zn content, low impurities) and optimal surface properties (i.e. high homogeneity, low roughness), indicating the high level of expertise of the craftsmen who produced them. Novel fundamental insights on the historical manufacturing method of metallic sequins were also obtained.
Keywords: A1 Journal article; Engineering sciences. Technology; Art; History; Antwerp Cultural Heritage Sciences (ARCHES); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
Impact Factor: 3.1
DOI: 10.1016/J.CULHER.2023.07.018
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