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“Determination of spinel content in cycled Li1.2Ni0.13Mn0.54Co0.13O2 using three-dimensional electron diffraction and precession electron diffraction”. Quintelier M, Perkisas T, Poppe R, Batuk M, Hendrickx M, Hadermann J, Symmetry-Basel 13, 1989 (2021). http://doi.org/10.3390/SYM13111989
Abstract: Among lithium battery cathode materials, Li1.2Ni0.13Mn0.54Co0.13O2 (LR-NMC) has a high theoretical capacity, but suffers from voltage and capacity fade during cycling. This is partially ascribed to transition metal cation migration, which involves the local transformation of the honeycomb layered structure to spinel-like nano-domains. Determination of the honeycomb layered/spinel phase ratio from powder X-ray diffraction data is hindered by the nanoscale of the functional material and the domains, diverse types of twinning, stacking faults, and the possible presence of the rock salt phase. Determining the phase ratio from transmission electron microscopy imaging can only be done for thin regions near the surfaces of the crystals, and the intense beam that is needed for imaging induces the same transformation to spinel as cycling does. In this article, it is demonstrated that the low electron dose sufficient for electron diffraction allows the collection of data without inducing a phase transformation. Using calculated electron diffraction patterns, we demonstrate that it is possible to determine the volume ratio of the different phases in the particles using a pair-wise comparison of the intensities of the reflections. Using this method, the volume ratio of spinel structure to honeycomb layered structure is determined for a submicron sized crystal from experimental three-dimensional electron diffraction (3D ED) and precession electron diffraction (PED) data. Both twinning and the possible presence of the rock salt phase are taken into account. After 150 charge-discharge cycles, 4% of the volume in LR-NMC particles was transformed irreversibly from the honeycomb layered structure to the spinel structure. The proposed method would be applicable to other multi-phase materials as well.
Keywords: A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
Impact Factor: 1.457
DOI: 10.3390/SYM13111989
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“The impact of street canyon morphology and traffic volume on NO₂, values in the street canyons of Antwerp”. Voordeckers D, Meysman FJR, Billen P, Tytgat T, Van Acker M, Building And Environment 197, 107825 (2021). http://doi.org/10.1016/J.BUILDENV.2021.107825
Abstract: Air pollution remains a major environmental and health concern in urban environments, especially in street canyons that show increased pollution levels due to a lack of natural ventilation. Previous studies have investigated the relationship between street canyon morphology and in-canyon pollution levels. However, these studies are typically limited to the scale of a single street canyon and city-wide assessments on this matter are scarce. In 2018, NO2 concentrations were measured in 321 street canyons in the city of Antwerp (Belgium) as part of the large-scale citizen-science project “CurieuzeNeuzen”. In our research, this data was used to study the correlation between morphological indices (e.g. aspect ratio (AR), lateral aspect ratio (LAR), presence of trees) and the traffic volumes on a city-wide scale. The maximum hourly traffic volume (TVmax) and AR correlated significantly with the measured NO2 values, making them useful indicators for air quality in street canyons. For street canyons with AR > 0.65, a TVmax of 300 vehicles/hour was found as a threshold value to guarantee acceptable air quality. No significant correlations were found for the other parameters. Finally, a number of typical street canyon types were defined, which can be of fundamental interest for further research and spatial policy making.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Research Group for Urban Development; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 4.053
DOI: 10.1016/J.BUILDENV.2021.107825
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“Green walls for mitigating urban particulate matter pollution : a review”. Ysebaert T, Koch K, Samson R, Denys S, Urban Forestry &, Urban Greening 59, 127014 (2021). http://doi.org/10.1016/J.UFUG.2021.127014
Abstract: Air pollution caused by particulate matter (PM) is a well-known health issue in urban environments. Urban green infrastructure offers opportunities as a nature-based solution to urban PM pollution. Green walls have advantages over other types of urban green infrastructure, since they can be applied to the enormous available wall area in cities and since they do not interfere with the prevailing ventilation resulting in elevated PM levels. However, this has raised questions about the effectiveness of GW in removing PM and this could explain the limited applicability of green walls to tackle PM pollution. Nevertheless, it is suggested that green walls have a significant unexploited potential and this review article aims to address current knowledge gaps and to propose future research requirements for the implementation of green walls to mitigate urban PM pollution. An in-depth analysis is given of the mechanisms behind PM deposition and the influence of vegetation properties on this process, as well as the practices followed to model PM dispersion and deposition. It was suggested that particle deposition on green walls depends on the green wall species, pollution level, and the residence time of PM in a street (canyon). Rainfall plays an important role in the PM pathway, although it is not a necessary requirement to sustain PM deposition on plant leaves. There are still some discrepancies in the literature about the ideal plant characteristics for PM deposition in terms of the macro- and microstructures that require further investigation, especially in comparison with tree and shrub species. In addition, extensively validated models are required to accurately calculate the impact of green walls on air flow and the PM concentration on site.
Keywords: A1 Journal article; Engineering sciences. Technology; Art; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 2.113
DOI: 10.1016/J.UFUG.2021.127014
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“Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling”. Bacaksiz C, Šabani D, Menezes RM, Milošević, MV, Physical Review B 103, 125418 (2021). http://doi.org/10.1103/PhysRevB.103.125418
Abstract: After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.103.125418
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“Cocultivating aerobic heterotrophs and purple bacteria for microbial protein in sequential photo- and chemotrophic reactors”. Alloul A, Muys M, Hertoghs N, Kerckhof F-M, Vlaeminck SE, Bioresource Technology 319, 124192 (2021). http://doi.org/10.1016/J.BIORTECH.2020.124192
Abstract: Aerobic heterotrophic bacteria (AHB) and purple non-sulfur bacteria (PNSB) are typically explored as two separate types of microbial protein, yet their properties as respectively a bulk and added-value feed ingredient make them appealing for combined use. The feasibility of cocultivation in a sequential photo- and chemotrophic approach was investigated. First, mapping the chemotrophic growth kinetics for four Rhodobacter, Rhodopseudomonas and Rhodospirillum species on different carbon sources showed a preference for fructose (µmax 2.4–3.9 d−1 28 °C; protein 36–59%DW). Secondly, a continuous photobioreactor inoculated with Rhodobacter capsulatus (VFA as C-source) delivered the starter culture for an aerobic batch reactor (fructose as C-source). This two-stage system showed an improved nutritional quality compared to AHB production: higher protein content (45–71%DW), more attractive amino/fatty acid profile and contained up to 10% PNSB. The findings strengthen protein production with cocultures and might enable the implementation of the technology for resource recovery on streams such as wastewater.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 5.651
DOI: 10.1016/J.BIORTECH.2020.124192
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“Interface Pattern Engineering in Core‐Shell Upconverting Nanocrystals: Shedding Light on Critical Parameters and Consequences for the Photoluminescence Properties”. Hudry D, De Backer A, Popescu R, Busko D, Howard IA, Bals S, Zhang Y, Pedrazo‐Tardajos A, Van Aert S, Gerthsen D, Altantzis T, Richards BS, Small , 2104441 (2021). http://doi.org/10.1002/smll.202104441
Abstract: Advances in controlling energy migration pathways in core-shell lanthanide (Ln)-based hetero-nanocrystals (HNCs) have relied heavily on assumptions about how optically active centers are distributed within individual HNCs. In this article, it is demonstrated that different types of interface patterns can be formed depending on shell growth conditions. Such interface patterns are not only identified but also characterized with spatial resolution ranging from the nanometer- to the atomic-scale. In the most favorable cases, atomic-scale resolved maps of individual particles are obtained. It is also demonstrated that, for the same type of core-shell architecture, the interface pattern can be engineered with thicknesses of just 1 nm up to several tens of nanometers. Total alloying between the core and shell domains is also possible when using ultra-small particles as seeds. Finally, with different types of interface patterns (same architecture and chemical composition of the core and shell domains) it is possible to modify the output color (yellow, red, and green-yellow) or change (improvement or degradation) the absolute upconversion quantum yield. The results presented in this article introduce an important paradigm shift and pave the way toward the emergence of a new generation of core-shell Ln-based HNCs with better control over their atomic-scale organization.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 8.643
Times cited: 17
DOI: 10.1002/smll.202104441
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“Aluminum and lithium sulfur batteries : a review of recent progress and future directions”. Akgenc B, Sarikurt S, Yagmurcukardes M, Ersan F, Journal Of Physics-Condensed Matter 33, 253002 (2021). http://doi.org/10.1088/1361-648X/ABFA5E
Abstract: Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries. Among the potential cathode materials, sulfur has become an important candidate material for aluminum-ion batteries cause of its considerable specific capacity. Two-dimensional materials are currently potential candidates as electrodes from lab-scale experiments to possible pragmatic theoretical studies. In this review, the fundamental principles, historical progress, latest developments, and major problems in Li-S and Al-S batteries are reviewed. Finally, future directions in terms of the experimental and theoretical applications have prospected.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
DOI: 10.1088/1361-648X/ABFA5E
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Bjø,rnå,vold A (2021) Unlocking lock-in : accelerating socio-technical transitions to sustainability. 189 p
Abstract: Achieving global sustainability goals will require cleaner and cheaper technologies. Public policy is central to achieving these goals and, in turn, ensuring a quicker pace of change. A major obstacle lies in the fact that technologies cannot be considered isolated entities: they are embedded in a powerful social context of cultural, organisational and institutional systems. This intertwining of different elements is referred to as a socio-technical system. This thesis discusses how socio-technical systems have, over time, allowed locked-in configurations to emerge, referring to a combination of systematic forces that perpetuate unsustainable infrastructures embedded in society. Such lock-ins can inhibit innovation and competitiveness of low-carbon and sustainable technologies, and this thesis looks to concrete solutions for unlocking them. Vital to this objective lies better understanding preferences, intentions, and behaviour of actors involved at each stage of technological development to improve public policy design. A discrete choice experiment – a quantitative non-market valuation method – was, therefore, a core method used to model preferences of key target groups. Target groups considered in the four components of the thesis include i) industry players, ii) policymakers, iii) farmers, and iv) the general public in Belgium, France, Germany, Italy and Spain. The thesis seeks to establish how both economic and regulatory instruments can be leveraged to overcome lock-in. One conclusion sees that implementing an efficient environmental tax regime – an economic instrument – requires balancing political feasibility and public acceptance considerations in line with tax and environmental policy. Results indicate that public acceptance for environmental taxation increases with earmarking. Another conclusion highlights the importance of taking behavioural and habitual considerations into account – both when considering policymakers’ investment decisions, and farmers’ decisions to adopting agro-ecological practices when responding to regulatory instruments. Overall, policy design should emphasise a more continuous and systemic approach to innovation and technology policy on the road to accelerating socio-technical transitions to sustainability.
Keywords: Doctoral thesis; Linguistics; Engineering Management (ENM)
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“Tuning the turnover frequency and selectivity of photocatalytic CO2 reduction to CO and methane using platinum and palladium nanoparticles on Ti-Beta zeolites”. Blommaerts N, Hoeven N, Arenas Esteban D, Campos R, Mertens M, Borah R, Glisenti A, De Wael K, Bals S, Lenaerts S, Verbruggen SW, Cool P, Chemical Engineering Journal 410, 128234 (2021). http://doi.org/10.1016/j.cej.2020.128234
Abstract: A Ti-Beta zeolite was used in gas phase photocatalytic CO2 reduction to reduce the charge recombination rate and increase the surface area compared to P25 as commercial benchmark, reaching 607 m2 g-1. By adding Pt nanoparticles, the selectivity can be tuned toward CO, reaching a value of 92% and a turnover frequency (TOF) of 96 µmol.gcat-1.h-1, nearly an order of magnitude higher in comparison with P25. By adding Pd nanoparticles the selectivity can be shifted from CO (70% for a bare Ti-Beta zeolite), toward CH4 as the prevalent species (60%). In this way, the selectivity toward CO or CH4 can be tuned by either using Pt or Pd. The TOF values obtained in this work outperform reported state-of-the-art values in similar research. The improved activity by adding the nanoparticles was attributed to an improved charge separation efficiency, together with a plasmonic contribution of the metal nanoparticles under the applied experimental conditions.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 6.216
Times cited: 15
DOI: 10.1016/j.cej.2020.128234
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“Superconducting diode effect via conformal-mapped nanoholes”. Lyu Y-Y, Jiang J, Wang Y-L, Xiao Z-L, Dong S, Chen Q-H, Milošević, MV, Wang H, Divan R, Pearson JE, Wu P, Peeters FM, Kwok W-K, Nature Communications 12, 2703 (2021). http://doi.org/10.1038/S41467-021-23077-0
Abstract: A superconducting diode is an electronic device that conducts supercurrent and exhibits zero resistance primarily for one direction of applied current. Such a dissipationless diode is a desirable unit for constructing electronic circuits with ultralow power consumption. However, realizing a superconducting diode is fundamentally and technologically challenging, as it usually requires a material structure without a centre of inversion, which is scarce among superconducting materials. Here, we demonstrate a superconducting diode achieved in a conventional superconducting film patterned with a conformal array of nanoscale holes, which breaks the spatial inversion symmetry. We showcase the superconducting diode effect through switchable and reversible rectification signals, which can be three orders of magnitude larger than that from a flux-quantum diode. The introduction of conformal potential landscapes for creating a superconducting diode is thereby proven as a convenient, tunable, yet vastly advantageous tool for superconducting electronics. This could be readily applicable to any superconducting materials, including cuprates and iron-based superconductors that have higher transition temperatures and are desirable in device applications. A superconducting diode is dissipationless and desirable for electronic circuits with ultralow power consumption, yet it remains challenging to realize it. Here, the authors achieve a superconducting diode in a conventional superconducting film patterned with a conformal array of nanoscale holes.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.124
Times cited: 71
DOI: 10.1038/S41467-021-23077-0
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“Modelling ADF STEM images using elliptical Gaussian peaks and its effects on the quantification of structure parameters in the presence of sample tilt”. De wael A, De Backer A, Lobato I, Van Aert S, Ultramicroscopy , 113391 (2021). http://doi.org/10.1016/j.ultramic.2021.113391
Abstract: A small sample tilt away from a main zone axis orientation results in an elongation of the atomic columns in ADF STEM images. An often posed research question is therefore whether the ADF STEM image intensities of tilted nanomaterials should be quantified using a parametric imaging model consisting of elliptical rather than the currently used symmetrical peaks. To this purpose, simulated ADF STEM images corresponding to different amounts of sample tilt are studied using a parametric imaging model that consists of superimposed 2D elliptical Gaussian peaks on the one hand and symmetrical Gaussian peaks on the other hand. We investigate the quantification of structural parameters such as atomic column positions and scattering cross sections using both parametric imaging models. In this manner, we quantitatively study what can be gained from this elliptical model for quantitative ADF STEM, despite the increased parameter space and computational effort. Although a qualitative improvement can be achieved, no significant quantitative improvement in the estimated structure parameters is achieved by the elliptical model as compared to the symmetrical model. The decrease in scattering cross sections with increasing sample tilt is even identical for both types of parametric imaging models. This impedes direct comparison with zone axis image simulations. Nonetheless, we demonstrate how reliable atom-counting can still be achieved in the presence of small sample tilt.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.843
DOI: 10.1016/j.ultramic.2021.113391
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Bahnamiri OS, Verheyen C, Snyders R, Bogaerts A, Britun N (2021) Nitrogen fixation in pulsed microwave discharge studied by infrared absorption combined with modelling. 065007
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.
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) ;
Impact Factor: 3.302
DOI: 10.1088/1361-6595/abff0e
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“Antiferromagnetic order breaks inversion symmetry in a metallic double perovskite, Pb₂NiOsO₆”. Feng HL, Kang C-J, Manuel P, Orlandi F, Su Y, Chen J, Tsujimoto Y, Hadermann J, Kotliar G, Yamaura K, McCabe EE, Greenblatt M, Chemistry Of Materials 33, 4188 (2021). http://doi.org/10.1021/ACS.CHEMMATER.1C01032
Abstract: A polycrystalline sample of Pb2NiOsO6 was synthesized under high-pressure (6 GPa) and high-temperature (1575 K) conditions. Pb2NiOsO6 crystallizes in a monoclinic double perovskite structure with a centrosymmetric space group P2(1)/n at room temperature. Pb2NiOsO6 is metallic down to 2 K and shows a single antiferromagnetic (AFM) transition at T-N = 58 K. Pb2NiOsO6 is a new example of a metallic and AFM oxide with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below T-N and the AFM magnetic order breaks inversion symmetry. This loss of inversion symmetry driven by AFM order is unusual in metallic systems, and the 3d-Sd double-perovskite oxides represent a new class of noncentrosymmetric AFM metallic oxides.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
DOI: 10.1021/ACS.CHEMMATER.1C01032
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“Development of a novel type activated carbon fiber filter for indoor air purification”. Roegiers J, Denys S, Chemical Engineering Journal 417, 128109 (2021). http://doi.org/10.1016/J.CEJ.2020.128109
Abstract: A novel type of activated carbon fiber filter was developed for indoor air purification. The filter is equipped with electrodes for thermo-electrical regeneration at the point of saturation. The electrodes are arranged in such a way that the filter forms a pleated structure with an electrode in the tip of each pleat. This allows for a uniform temperature distribution on the filter surface during the regeneration process and the pleated structure reduces the overall pressure drop across the filter. The latter was validated by Computational Fluid Dynamics, using Darcy-Forchheimer parameters derived in previous work. The CFD model was further used to perform a virtual sensitivity study in search for the optimal ACF filter design by varying the pleat length, pleat height and filter thickness. Finally, adsorption and desorption properties were investigated with acetaldehyde and toluene as model compounds. Freundlich and Langmuir adsorption parameters, derived in previous work were successfully validated with a Multiphysics model.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 6.216
DOI: 10.1016/J.CEJ.2020.128109
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“Novel class of nanostructured metallic glass films with superior and tunable mechanical properties”. Ghidelli M, Orekhov A, Bassi AL, Terraneo G, Djemia P, Abadias G, Nord M, Béché, A, Gauquelin N, Verbeeck J, Raskin J-p, Schryvers D, Pardoen T, Idrissi H, Acta Materialia , 116955 (2021). http://doi.org/10.1016/j.actamat.2021.116955
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.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 5.301
Times cited: 27
DOI: 10.1016/j.actamat.2021.116955
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“Optimal timing of multiple investment decisions in a wood value chain : a real options approach”. Tschulkow M, Compernolle T, Van Passel S, Journal Of Environmental Management 290, 112590 (2021). http://doi.org/10.1016/J.JENVMAN.2021.112590
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.
Keywords: A1 Journal article; Economics; Engineering Management (ENM)
Impact Factor: 4.01
DOI: 10.1016/J.JENVMAN.2021.112590
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“Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap”. Alihosseini M, Ghasemi S, Ahmadkhani S, Alidoosti M, Esfahani DN, Peeters FM, Neek-Amal M, The journal of physical chemistry letters (2021). http://doi.org/10.1021/ACS.JPCLETT.1C03286
Abstract: A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 9.353
Times cited: 7
DOI: 10.1021/ACS.JPCLETT.1C03286
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“Evaluation of non-thermal effect of microwave radiation and its mode of action in bacterial cell inactivation”. Shaw P, Kumar N, Mumtaz S, Lim JS, Jang JH, Kim D, Sahu BD, Bogaerts A, Choi EH, Scientific Reports 11, 14003 (2021). http://doi.org/10.1038/s41598-021-93274-w
Abstract: A growing body of literature has recognized the non-thermal effect of pulsed microwave radiation (PMR) on bacterial systems. However, its mode of action in deactivating bacteria has not yet been extensively investigated. Nevertheless, it is highly important to advance the applications of PMR from simple to complex biological systems. In this study, we first optimized the conditions of the PMR device and we assessed the results by simulations, using ANSYS HFSS (High Frequency Structure Simulator) and a 3D particle-in-cell code for the electron behavior, to provide a better overview of the bacterial cell exposure to microwave radiation. To determine the sensitivity of PMR,<italic>Escherichia coli</italic> and<italic>Staphylococcus aureus</italic>cultures were exposed to PMR (pulse duration: 60 ns, peak frequency: 3.5 GHz) with power density of 17 kW/cm<sup>2</sup>at the free space of sample position, which would induce electric field of 8.0 kV/cm inside the PBS solution of falcon tube in this experiment at 25 °C. At various discharges (D) of microwaves, the colony forming unit curves were analyzed. The highest ratios of viable count reductions were observed when the doses were increased from 20D to 80D, which resulted in an approximate 6 log reduction in <italic>E. coli</italic>and 4 log reduction in<italic>S. aureus.</italic>Moreover, scanning electron microscopy also revealed surface damage in both bacterial strains after PMR exposure. The bacterial inactivation was attributed to the deactivation of oxidation-regulating genes and DNA damage.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 4.259
DOI: 10.1038/s41598-021-93274-w
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“Performance optimization of the nano-sized pick-up loop of a dc-SQUID”. Hasnat A, Physica C-Superconductivity And Its Applications 583, 1353852 (2021). http://doi.org/10.1016/J.PHYSC.2021.1353852
Abstract: A flux transformer, consisting of a superconducting primary loop (pick-up loop) in series with a superconducting secondary loop on which measurement is done, is considered to optimize the approach and sensitivity of the Superconducting QUantum Interference Device (SQUID). Performance of such a pick-up loop placed above a magnetic particle is investigated using the numerical Ginzburg-Landau (GL) simulations. By solving 3D GL equations, static properties of the device such as the distribution of Cooper-pair density and the screening current in the secondary coil have been investigated as a function of the dimensions of the primary loop. Dynamic properties, such as current-voltage characteristics and flux-dependent critical current of the device have also been addressed, all leading to conclusion that smaller size pick-up loop is the first requirement for its optimal sensitivity.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.404
DOI: 10.1016/J.PHYSC.2021.1353852
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“Probing the electron beam-induced structural evolution of halide perovskite thin films by scanning transmission electron microscopy”. Zhou X-G, Yang C-Q, Sang X, Li W, Wang L, Yin Z-W, Han J-R, Li Y, Ke X, Hu Z-Y, Cheng Y-B, Van Tendeloo G, Journal Of Physical Chemistry C 125, 10786 (2021). http://doi.org/10.1021/ACS.JPCC.1C02156
Abstract: A deep understanding of the fine structure at the atomic scale of halide perovskite materials has been limited by their sensitivity to the electron beam that is widely used for structural characterization. The sensitivity of a gamma-CsPbIBr2 perovskite thin film under electron beam irradiation is revealed by scanning transmission electron microscopy (STEM) through a universal large-range electron dose measurement, which is based on discrete single-electron events in the STEM mode. Our research indicates that the gamma-CsPbIBr2 thin film undergoes structural changes with increasing electron overall dose (e(-).A(-2)) rather than dose rate (e(-).A(-2).s(-1)), which suggests that overall dose is the key operative parameter. The electron beam-induced structural evolution of gamma-CsPbIBr2 is monitored by fine control of the electron beam dose, together with the analysis of high-resolution (S)TEM, diffraction, and energy-dispersive X-ray spectroscopy. Our results show that the gamma-CsPbIBr2 phase first forms an intermediate phase [e.g., CsPb(1-x)(IBr)((3-y))] with a superstructure of ordered vacancies in the pristine unit cell, while a fraction of Pb2+ is reduced to Pb-0. As the electron dose increases, Pb nanoparticles precipitate, while the remaining framework forms the Cs2IBr phase, accompanied by some amorphization. This work provides guidelines to minimize electron beam irradiation artifacts for atomic-resolution imaging on CsPbIBr2 thin films.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
DOI: 10.1021/ACS.JPCC.1C02156
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“TMDlib2 and TMDplotter : a platform for 3D hadron structure studies”. Abdulov NA, Bacchetta A, Baranov S, Martinez AB, Bertone V, Bissolotti C, Candelise V, Banos LIE, Bury M, Connor PLS, Favart L, Guzman F, Hautmann F, Hentschinski M, Jung H, Keersmaekers L, Kotikov A, Kusina A, Kutak K, Lelek A, Lidrych J, Lipatov A, Lykasov G, Malyshev M, Mendizabal M, Prestel S, Barzani SS, Sapeta S, Schmitz M, Signori A, Sorrentino G, Monfared ST, van Hameren A, van Kampen AM, Vanden Bemden M, Vladimirov A, Wang Q, Yang H, European Physical Journal C 81, 752 (2021). http://doi.org/10.1140/EPJC/S10052-021-09508-8
Abstract: A common library, TMDlib2, for Transverse-Momentum-Dependent distributions (TMDs) and unintegrated parton distributions (uPDFs) is described, which allows for easy access of commonly used TMDs and uPDFs, providing a three-dimensional (3D) picture of the partonic structure of hadrons. The tool TMDplotter allows for web-based plotting of distributions implemented in TMDlib2, together with collinear pdfs as available in LHAPDF.
Keywords: A1 Journal article; Particle Physics Group; Condensed Matter Theory (CMT)
Impact Factor: 5.331
DOI: 10.1140/EPJC/S10052-021-09508-8
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“An integrated techno-sustainability assessment (TSA) framework for emerging technologies”. Van Schoubroeck S, Thomassen G, Van Passel S, Malina R, Springael J, Lizin S, Venditti RA, Yao Y, Van Dael M, Green Chemistry 23, 1700 (2021). http://doi.org/10.1039/D1GC00036E
Abstract: A better understanding of the drivers of the economic, environmental, and social sustainability of emerging (biobased) technologies and products in early development phases can help decision-makers to identify sustainability hurdles and opportunities. Furthermore, it guides additional research and development efforts and investment decisions, that will, ultimately, lead to more sustainable products and technologies entering a market. To this end, this study developed a novel techno-sustainability assessment (TSA) framework with a demonstration on a biobased chemical application. The integrated TSA compares the potential sustainability performance of different (technology) scenarios and helps to make better-informed decisions by evaluating and trading-off sustainability impacts in one holistic framework. The TSA combines methods for comprehensive indicator selection and integration of technological and country-specific data with environmental, economic, and social data. Multi-criteria decision analysis (MCDA) is used to address data uncertainty and to enable scenario comparison if indicators are expressed in different units. A hierarchical, stochastic outranking approach is followed that compares different weighting schemes and preference structures to check for the robustness of the results. The integrated TSA framework is demonstrated on an application for which the sustainability of a production and harvesting plant of microalgae-based food colorants is assessed. For a set of scenarios that vary with regard to the algae feedstock, production technology, and location, the sustainability performance is quantified and compared, and the underlying reasons for this performance are explored.
Keywords: A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM)
Impact Factor: 9.125
DOI: 10.1039/D1GC00036E
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“Quantitative 3D real-space analysis of Laves phase supraparticles”. Wang D, van der Wee EB, Zanaga D, Altantzis T, Wu Y, Dasgupta T, Dijkstra M, Murray CB, Bals S, van Blaaderen A, Nature Communications 12, 3980 (2021). http://doi.org/10.1038/S41467-021-24227-0
Abstract: 3D real-space analysis of thick nanoparticle crystals is non-trivial. Here, the authors demonstrate the structural analysis of a bulk-like Laves phase by imaging an off-stoichiometric binary mixture of hard-sphere-like nanoparticles in spherical confinement by electron tomography, enabling defect analysis on the single-particle level. Assembling binary mixtures of nanoparticles into crystals, gives rise to collective properties depending on the crystal structure and the individual properties of both species. However, quantitative 3D real-space analysis of binary colloidal crystals with a thickness of more than 10 layers of particles has rarely been performed. Here we demonstrate that an excess of one species in the binary nanoparticle mixture suppresses the formation of icosahedral order in the self-assembly in droplets, allowing the study of bulk-like binary crystal structures with a spherical morphology also called supraparticles. As example of the approach, we show single-particle level analysis of over 50 layers of Laves phase binary crystals of hard-sphere-like nanoparticles using electron tomography. We observe a crystalline lattice composed of a random mixture of the Laves phases. The number ratio of the binary species in the crystal lattice matches that of a perfect Laves crystal. Our methodology can be applied to study the structure of a broad range of binary crystals, giving insights into the structure formation mechanisms and structure-property relations of nanomaterials.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 12.124
Times cited: 10
DOI: 10.1038/S41467-021-24227-0
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“Optimized 3D Reconstruction of Large, Compact Assemblies of Metallic Nanoparticles”. Altantzis T, Wang D, Kadu A, van Blaaderen A, Bals S, Journal Of Physical Chemistry C 125, 26240 (2021). http://doi.org/10.1021/acs.jpcc.1c08478
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.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT)
Impact Factor: 4.536
Times cited: 4
DOI: 10.1021/acs.jpcc.1c08478
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“Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects”. Payne LM, Masia F, Zilli A, Albrecht W, Borri P, Langbein W, Journal Of Chemical Physics 154, 044702 (2021). http://doi.org/10.1063/5.0031012
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.965
DOI: 10.1063/5.0031012
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“Three-Dimensional Nanoparticle Transformations Captured by an Electron Microscope”. Albrecht W, Van Aert S, Bals S, Accounts Of Chemical Research 54, 1189 (2021). http://doi.org/10.1021/acs.accounts.0c00711
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 20.268
Times cited: 12
DOI: 10.1021/acs.accounts.0c00711
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“Controlled Alloying of Au@Ag Core–Shell Nanorods Induced by Femtosecond Laser Irradiation”. González‐Rubio G, Díaz‐Núñez P, Albrecht W, Manzaneda‐González V, Bañares L, Rivera A, Liz‐Marzán LM, Peña‐Rodríguez O, Bals S, Guerrero‐Martínez A, Advanced Optical Materials , 2002134 (2021). http://doi.org/10.1002/adom.202002134
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.875
Times cited: 10
DOI: 10.1002/adom.202002134
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“Introduction”. de Backer A, Fatermans J, den Dekker AJ, Van Aert S Advances in imaging and electron physics
T2 – Advances in imaging and electron physics. page 1 (2021).
Keywords: H2 Book chapter; Electron microscopy for materials research (EMAT)
DOI: 10.1016/BS.AIEP.2021.01.001
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“Fast electron low dose tomography for beam sensitive materials”. Esteban DA, Vanrompay H, Skorikov A, Béché, A, Verbeeck J, Freitag B, Bals S, Microscopy And Microanalysis 27, 2116 (2021). http://doi.org/10.1017/S1431927621007649
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.891
DOI: 10.1017/S1431927621007649
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“Plasma–liquid interactions”. Bruggeman PJ, Bogaerts A, Pouvesle JM, Robert E, Szili EJ, Journal Of Applied Physics 130, 200401 (2021). http://doi.org/10.1063/5.0078076
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 2.068
DOI: 10.1063/5.0078076
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