“The effect of plastic packaging recycling policy interventions as a complement to extended producer responsibility schemes : a partial equilibrium model”. Larraín M, Billen P, Van Passel S, Waste Management 153, 355 (2022). http://doi.org/10.1016/J.WASMAN.2022.09.012
Abstract: Extended producer responsibility (EPR) schemes have effectively increased the plastic waste that is separately collected. However, due to the structure of the recycling industry, EPR cannot increase recycling rates up to the target levels.Additional policy instruments to increase recycling rates such as recycled content targets, green dot fees bonus for recycled content, recycling targets and taxes on non-recycled plastic packaging have been discussed on a political level in the last years. However, very little research has quantitatively studied the effectiveness of these policy interventions.Using a partial equilibrium model, this paper examines the effectiveness of the implementation of the aforementioned policy instruments to increase recycling rates and the impact on different stakeholders of the value chain: plastic producers, consumers, producer responsibility organization and recyclers.Results show that direct interventions (recycled content standards and recycling targets) have the benefit of decoupling the recycling industry from external markets such as the oil market. They can be a good starting point to increase recycling, but in the long term they may be restricting by not presenting incentives to achieve recycling levels beyond the targeted amounts and by limiting technological innovation. On the contrary, eco-nomic interventions such as a green dot fee bonus or a packaging tax create economic incentives for recycling. However, these incentives are diminished by the lower perceived quality of packaging with higher recycled content levels.
Keywords: A1 Journal article; Engineering Management (ENM); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)
Impact Factor: 8.1
DOI: 10.1016/J.WASMAN.2022.09.012
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“Superconducting nanoribbon with a constriction : a quantum-confined Josephson junction”. Flammia L, Zhang L-F, Covaci L, Perali A, Milošević, MV, Physical review B 97, 134514 (2018). http://doi.org/10.1103/PHYSREVB.97.134514
Abstract: Extended defects are known to strongly affect nanoscale superconductors. Here, we report the properties of superconducting nanoribbons with a constriction formed between two adjacent step edges by solving the Bogoliubov-de Gennes equations self-consistently in the regime where quantum confinement is important. Since the quantum resonances of the superconducting gap in the constricted area are different from the rest of the nanoribbon, such constriction forms a quantum-confined S-S'-S Josephson junction, with a broadly tunable performance depending on the length and width of the constriction with respect to the nanoribbon, and possible gating. These findings provide an intriguing approach to further tailor superconducting quantum devices where Josephson effect is of use.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 7
DOI: 10.1103/PHYSREVB.97.134514
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“Density of states and Fermi level of a periodically modulated two-dimensional electron gas”. Peeters FM, Vasilopoulos P, Shi J, Journal of physics : condensed matter 14, 8803 (2002). http://doi.org/10.1088/0953-8984/14/38/305
Abstract: Explicit analytic expressions are obtained for the density of states D(E) and Fermi energy E-F of a two-dimensional electron gas in the presence of a weak and periodic unidirectional electric or magnetic modulation and of a uniform perpendicular magnetic field B. The Landau levels broaden into bands and their width, proportional to the modulation strength, oscillates with B and gives rise to Weiss oscillations in D(E), E-F and the transport coefficients. When both electric and magnetic modulations are present the position of the resulting oscillations depends on the ratio delta between the two modulation strengths. When the modulations are out of phase there is no shift in the position of the oscillations when delta varies and for a particular value of delta the oscillations are suppressed.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 8
DOI: 10.1088/0953-8984/14/38/305
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“Atomic scale simulation of H2O2permeation through aquaporin: toward the understanding of plasma cancer treatment”. Yusupov M, Yan D, Cordeiro RM, Bogaerts A, Journal of physics: D: applied physics 51, 125401 (2018). http://doi.org/10.1088/1361-6463/aaae7a
Abstract: Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H 2 O 2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H 2 O 2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H 2 O 2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H 2 O 2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 7
DOI: 10.1088/1361-6463/aaae7a
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“Structural, electronic and optical properties of Cu-doped ZnO : experimental and theoretical investigation”. Horzum S, Torun E, Serin T, Peeters FM, Philosophical magazine 96, 1743 (2016). http://doi.org/10.1080/14786435.2016.1177224
Abstract: Experiments are supplemented with ab initio density functional theory (DFT) calculations in order to investigate how the structural, electronic and optical properties of zinc oxide (ZnO) thin films are modified upon Cu doping. Changes in characteristic properties of doped thin films, that are deposited on a glass substrate by sol-gel dip coating technique, are monitored using X-ray diffraction (XRD) and UV measurements. Our ab initio calculations show that the electronic structure of ZnO can be well described by DFT+U/G(0)W(0) method and we find that Cu atom substitutional doping in ZnO is the most favourable case. Our XRD measurements reveal that the crystallite size of the films decrease with increasing Cu doping. Moreover, we determine the optical constants such as refractive index, extinction coefficient, optical dielectric function and optical energy band gap values of the films by means of UV-Vis transmittance spectra. The optical band gap of ZnO the thin film linearly decreases from 3.25 to 3.20 eV at 5% doping. In addition, our calculations reveal that the electronic defect states that stem from Cu atoms are not optically active and the optical band gap is determined by the ZnO band edges. Experimentally observed structural and optical results are in good agreement with our theoretical results.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 1.505
Times cited: 29
DOI: 10.1080/14786435.2016.1177224
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“Two kinds of vortex states in thin mesoscopic superconductors”. Baelus BJ, Kanda A, Peeters FM, Ootuka Y, Kadowaki K, Journal of physics : conference series
T2 –, Journal of physics: conference series 43, 647 (2006). http://doi.org/10.1088/1742-6596/43/1/158
Abstract: Experimentally, multivortex states and giant vortex states in mesoscopic superconductors can be distinguished directly by using the multiple-small-tunnel-junctions, and indirectly by studying the temperature dependence of the expulsion fields. These experimental results are compared with the theoretical prediction from the nonlinear Ginzburg- Landau theory.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
DOI: 10.1088/1742-6596/43/1/158
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“Vacancy clustering effect on the electronic and transport properties of bilayer graphene nanoribbons”. Miranda LP, da Costa DR, Peeters FM, Costa Filho RN, Nanotechnology 34, 055706 (2023). http://doi.org/10.1088/1361-6528/AC9F50
Abstract: Experimental realizations of two-dimensional materials are hardly free of structural defects such as e.g. vacancies, which, in turn, modify drastically its pristine physical defect-free properties. In this work, we explore effects due to point defect clustering on the electronic and transport properties of bilayer graphene nanoribbons, for AA and AB stacking and zigzag and armchair boundaries, by means of the tight-binding approach and scattering matrix formalism. Evident vacancy concentration signatures exhibiting a maximum amplitude and an universality regardless of the system size, stacking and boundary types, in the density of states around the zero-energy level are observed. Our results are explained via the coalescence analysis of the strong sizeable vacancy clustering effect in the system and the breaking of the inversion symmetry at high vacancy densities, demonstrating a similar density of states for two equivalent degrees of concentration disorder, below and above the maximum value.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 3.5
Times cited: 1
DOI: 10.1088/1361-6528/AC9F50
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“Expanded graphite as a support for Ni/carbon composites”. Afanasov IM, Shornikova ON, Avdeev VV, Lebedev OI, Van Tendeloo G, Matveev AT, Carbon 47, 513 (2009). http://doi.org/10.1016/j.carbon.2008.10.034
Abstract: Expanded graphite decorated with nickel oxide particles (EGNiO) has been synthesized through electrochemical oxidation of natural graphite in an aqueous nickel nitrate solution followed by a heat treatment. EGNiO was used to prepare nickel/carbon composites using two techniques: (a) hydrogen reduction of nickel oxide particles loaded on the expanded graphite surface and (b) pyrolysis of coal tar pitch-impregnated EGNiO blocks. The EGNiO as well as the nickel/carbon composites have been characterized by X-ray diffraction, scanning and transmission electron microscopy, energy dispersive X-ray spectroscopy and selected area electron diffraction.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 45
DOI: 10.1016/j.carbon.2008.10.034
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Afanasov IM, Shornikova ON, Kirilenko DA, Vlasov II, Zhang L, Verbeeck J, Avdeev VV, Van Tendeloo G (2010) Graphite structural transformations during intercalation by HNO3 and exfoliation. Oxford, 1862–1865
Abstract: Expandable graphite of two types was synthesized by (1) hydrolysis of graphite nitrate of II stage and (2) anodic polarization of graphite in 60% HNO3. Exfoliated graphite samples were produced by thermal shock of expandable graphite samples in air at 900 °C. A comparative study of microstructural distinctions of both expandable and exfoliated graphite samples was carried out using X-ray diffraction, Raman spectroscopy, electron energy loss spectroscopy and high resolution transmission electron microscopy.
Keywords: L1 Letter to the editor; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 43
DOI: 10.1016/j.carbon.2010.01.055
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“Production and structure of exfoliated graphite/coke composites modified by ZrO2 nanoparticles”. Afanasov IM, Van Tendeloo G, Mateev AT, New carbon materials 25, 255 (2010). http://doi.org/10.1016/S1872-5805(09)60032-9
Abstract: Exfoliated graphite/coke composites modified by ZrO2 nanoparticles were produced using two different techniques and characterized by means of X-ray diffraction, scanning and transmission electron microscopy. In the first, low-density exfoliated graphite/coke blocks were dipped repeatedly and alternately in ZrO(NO3)2 and NH4OH solutions and subsequently heat treated at 1200°C in nitrogen to deposit thin layers of ZrO2 nanoparticles on the free surfaces of the carbon matrix. In the second, a mixture of expandable graphite, phenol-formaldehyde resin powder, and ZrOC2O4-modified fibrous cellulose in a sealed container was submitted to thermal shock at 900 °C followed by heat treatment at 1 200 °C in nitrogen to obtain the modified composites. The ZrO2 nanoparticles formed in the second technique were incorporated into the composites in three length scales: 6-30 nm-isolated nanoparticles and small blobs, 200-1000 nm-lengthy dendrite-like structures, and thin layer adhering to the surface of the 1-40 μm long cellulose carbon fibers.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
DOI: 10.1016/S1872-5805(09)60032-9
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“Preparation, electrical and thermal properties of new exfoliated graphite-based composites”. Afanasov IM, Morozov VA, Kepman AV, Ionov SG, Seleznev AN, Van Tendeloo G, Audeev VV, Carbon 47, 263 (2009). http://doi.org/10.1016/j.carbon.2008.10.004
Abstract: Exfoliated graphite samples (EG) with different bulk densities were prepared by the exfoliation of expandable graphite under a thermal shock regime. As a conductive filler, EG has been incorporated successfully into the coal tar pitch matrix by mechanical mixing. The conducting behavior of the composite was interpreted based on the percolation theory. The percolation threshold of the EG/pitch conducting composites at room temperature was as low as 1.5 wt% and did not depend on the bulk density of the EG used. By means of thermogravimetry the improvement of thermal stability of the composites in comparison with pure pitches was detected. The phenomenon was ascribed to heat shielding effect of the EG particles evidenced by matrix-assisted laser desorption/ionization mass spectrometry.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.337
Times cited: 42
DOI: 10.1016/j.carbon.2008.10.004
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“Electron-hole superfluidity in strained Si/Ge type II heterojunctions”. Conti S, Saberi-Pouya S, Perali A, Virgilio M, Peeters FM, Hamilton AR, Scappucci G, Neilson D, npj Quantum Materials 6, 41 (2021). http://doi.org/10.1038/S41535-021-00344-3
Abstract: Excitons are promising candidates for generating superfluidity and Bose-Einstein condensation (BEC) in solid-state devices, but an enabling material platform with in-built band structure advantages and scaling compatibility with industrial semiconductor technology is lacking. Here we predict that spatially indirect excitons in a lattice-matched strained Si/Ge bilayer embedded into a germanium-rich SiGe crystal would lead to observable mass-imbalanced electron-hole superfluidity and BEC. Holes would be confined in a compressively strained Ge quantum well and electrons in a lattice-matched tensile strained Si quantum well. We envision a device architecture that does not require an insulating barrier at the Si/Ge interface, since this interface offers a type II band alignment. Thus the electrons and holes can be kept very close but strictly separate, strengthening the electron-hole pairing attraction while preventing fast electron-hole recombination. The band alignment also allows a one-step procedure for making independent contacts to the electron and hole layers, overcoming a significant obstacle to device fabrication. We predict superfluidity at experimentally accessible temperatures of a few Kelvin and carrier densities up to similar to 6 x 10(10) cm(-2), while the large imbalance of the electron and hole effective masses can lead to exotic superfluid phases.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Times cited: 9
DOI: 10.1038/S41535-021-00344-3
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“High-temperature electron-hole superfluidity with strong anisotropic gaps in double phosphorene monolayers”. Saberi-Pouya S, Zarenia M, Perali A, Vazifehshenas T, Peeters FM, Physical review B 97, 174503 (2018). http://doi.org/10.1103/PHYSREVB.97.174503
Abstract: Excitonic superfluidity in double phosphorene monolayers is investigated using the BCS mean-field equations. Highly anisotropic superfluidity is predicted where we found that the maximum superfluid gap is in the Bose-Einstein condensate (BEC) regime along the armchair direction and in the BCS-BEC crossover regime along the zigzag direction. We estimate the highest Kosterlitz-Thouless transition temperature with maximum value up to similar to 90 K with onset carrier densities as high as 4 x 10(12) cm(-2). This transition temperature is significantly larger than what is found in double electron-hole few-layers graphene. Our results can guide experimental research toward the realization of anisotropic condensate states in electron-hole phosphorene monolayers.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 17
DOI: 10.1103/PHYSREVB.97.174503
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“Tunable effective masses of magneto-excitons in two-dimensional materials”. Chaves A, Peeters FM, Solid State Communications 334, 114371 (2021). http://doi.org/10.1016/J.SSC.2021.114371
Abstract: Excitonic properties of Ge2H2 and Sn2H2, also known as Xanes, are investigated within the effective mass model. A perpendicularly applied magnetic field induces a negative shift on the exciton center-of-mass kinetic energy that is approximately quadratic with its momentum, thus pushing down the exciton dispersion curve and flattening it. This can be interpreted as an increase in the effective mass of the magneto-exciton, tunable by the field intensity. Our results show that in low effective mass two-dimensional semiconductors, such as Xanes, the applied magnetic field allows one to tune the magneto-exciton effective mass over a wide range of values.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.554
DOI: 10.1016/J.SSC.2021.114371
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“Multiband k\cdot p calculation of exciton diamagnetic shift in InP/InGaP self-assembled quantum dots”. Tadić, M, Mlinar V, Peeters FM, Physica. E: Low-dimensional systems and nanostructures
T2 –, 3rd International Conference on Quantum Dots (QD 2004), MAY 10-13, 2004, Max Bell Bldg Banff Ctr, Banff, Canada 26, 212 (2005). http://doi.org/10.1016/j.physe.2004.08.101
Abstract: Exciton states in self-assembled InP/In0.49Ga0.51P quantum dots subject to magnetic fields up to 50T are calculated. Strain and band mixing are explicitly taken into account in the single-particle models of the electronic structure, while an exact diagonalization approach is adopted to compute the exciton states. Reasonably good agreement with magneto-photoluminescence measurements on InP self-assembled quantum dots is found. As a result of the polarization and angular momentum sensitive selection rules, the exciton ground state is dark. For in-plane polarized light, the magnetic field barely affects the exciton spatial localization, and consequently the exciton oscillator strength for recombination increases only slightly with increasing field. For z polarized light, a sharp increase of the oscillator strength beyond 30 T is found which is attributed to the enhanced s character of the relevant portion of the exciton wave function. (C) 2004 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 4
DOI: 10.1016/j.physe.2004.08.101
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“The Chemical Route to a Carbon Dioxide Neutral World”. Martens JA, Bogaerts A, De Kimpe N, Jacobs PA, Marin GB, Rabaey K, Saeys M, Verhelst S, Chemsuschem 10, 1039 (2017). http://doi.org/10.1002/cssc.201601051
Abstract: Excessive CO2 emissions in the atmosphere from anthropogenic activity can be divided into point sources and diffuse sources. The capture of CO2 from flue gases of large industrial installations and its conversion into fuels and chemicals with fast catalytic processes seems technically possible. Some emerging technologies are already being demonstrated on an industrial scale. Others are still being tested on a laboratory or pilot scale. These emerging chemical technologies can be implemented in a time window ranging from 5 to 20 years. The massive amounts of energy needed for capturing processes and the conversion of CO2 should come from low-carbon energy sources, such as tidal, geothermal, and nuclear energy, but also, mainly, from the sun. Synthetic methane gas that can be formed from CO2 and hydrogen gas is an attractive renewable energy carrier with an existing distribution system. Methanol offers advantages as a liquid fuel and is also a building block for the chemical industry. CO2 emissions from diffuse sources is a difficult problem to solve, particularly for CO2 emissions from road, water, and air transport, but steady progress in the development of technology for capturing CO2 from air is being made. It is impossible to ban carbon from the entire energy
supply of mankind with the current technological knowledge, but a transition to a mixed carbon–hydrogen economy can reduce net CO2 emissions and ultimately lead to a CO2-neutral world.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 7.226
Times cited: 75
DOI: 10.1002/cssc.201601051
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“The effect of molecular structure of organic compound on the direct high-pressure synthesis of boron-doped nanodiamond: Effect of organic compound on synthesis of boron-doped nanodiamond”. Ekimov EA, Kudryavtsev OS, Turner S, Korneychuk S, Sirotinkin VP, Dolenko TA, Vervald AM, Vlasov II, Physica status solidi : A : applications and materials science 213, 2582 (2016). http://doi.org/10.1002/pssa.201600181
Abstract: Evolution of crystalline phases with temperature has been studied in materials produced by high-pressure high-temperature treatment of 9-borabicyclo[3.3.1]nonane dimer (9BBN), triphenylborane and trimesitylborane. The boron-doped diamond nanoparticles with a size below 10 nm were obtained at 8–9 GPa and temperatures 970–1250 °C from 9BBN only. Bridged structure and the presence of boron atom in the carbon cycle of 9BBN were revealed to be a key point for the direct synthesis of doped diamond nanocrystals. The diffusional transformation of the disordered carbon phase is suggested to be the main mechanism of the nanodiamond formation from 9BBN in the temperature range of 970–1400 °C. Aqueous suspensions of primary boron-doped diamond nanocrystals were prepared upon removal of non-diamond phases that opens wide opportunities for application of this new nanomaterial in electronics and biotechnologies.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.775
Times cited: 8
DOI: 10.1002/pssa.201600181
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“The future of Ex-Ante LCA? Lessons learned and practical recommendations”. Buyle M, Audenaert A, Billen P, Boonen K, Van Passel S, Sustainability 11, 5456 (2019). http://doi.org/10.3390/SU11195456
Abstract: Every decision-oriented life cycle assessment (LCAs) entails, at least to some extent, a future-oriented feature. However, apart from the ex-ante LCAs, the majority of LCA studies are retrospective in nature and do not explicitly account for possible future effects. In this review a generic theoretical framework is proposed as a guideline for ex-ante LCA. This framework includes the entire technology life cycle, from the early design phase up to continuous improvements of mature technologies, including their market penetration. The compatibility with commonly applied system models yields an additional aspect of the framework. Practical methods and procedures are categorised, based on how they incorporate future-oriented features in LCA. The results indicate that most of the ex-ante LCAs focus on emerging technologies that have already gone through some research cycles within narrowly defined system boundaries. There is a lack of attention given to technologies that are at a very early development stage, when all options are still open and can be explored at a low cost. It is also acknowledged that technological learning impacts the financial and environmental performance of mature production systems. Once technologies are entering the market, shifts in market composition can lead to substantial changes in environmental performance.
Keywords: A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Biochemical Wastewater Valorization & Engineering (BioWaVE); Energy and Materials in Infrastructure and Buildings (EMIB)
Impact Factor: 1.789
Times cited: 4
DOI: 10.3390/SU11195456
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“Pinpointing wastewater and process parameters controlling the AOB to NOB activity ratio in sewage treatment plants”. Seuntjens D, Han M, Kerckhof F-M, Boon N, Al-Omari A, Takacs I, Meerburg F, De Mulder C, Wett B, Bott C, Murthy S, Carvajal Arroyo JM, De Clippeleir H, Vlaeminck SE, Water research 138, 37 (2018). http://doi.org/10.1016/J.WATRES.2017.11.044
Abstract: Even though nitrification/denitrification is a robust technology to remove nitrogen from sewage, economic incentives drive its future replacement by shortcut nitrogen removal processes. The latter necessitates high potential activity ratios of ammonia oxidizing to nitrite oxidizing bacteria (rAOB/rNOB). The goal of this study was to identify which wastewater and process parameters can govern this in reality. Two sewage treatment plants (STP) were chosen based on their inverse rAOB/rNOB values (at 20 °C): 0.6 for Blue Plains (BP, Washington DC, US) and 1.6 for Nieuwveer (NV, Breda, NL). Disproportional and dissimilar relationships between AOB or NOB relative abundances and respective activities pointed towards differences in community and growth/activity limiting parameters. The AOB communities showed to be particularly different. Temperature had no discriminatory effect on the nitrifiers' activities, with similar Arrhenius temperature dependences (ΘAOB = 1.10, ΘNOB = 1.061.07). To uncouple the temperature effect from potential limitations like inorganic carbon, phosphorus and nitrogen, an add-on mechanistic methodology based on kinetic modelling was developed. Results suggest that BP's AOB activity was limited by the concentration of inorganic carbon (not by residual N and P), while NOB experienced less limitation from this. For NV, the sludge-specific nitrogen loading rate seemed to be the most prevalent factor limiting AOB and NOB activities. Altogether, this study shows that bottom-up mechanistic modelling can identify parameters that influence the nitrification performance. Increasing inorganic carbon in BP could invert its rAOB/rNOB value, facilitating its transition to shortcut nitrogen removal.
Keywords: A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.WATRES.2017.11.044
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Cioni M, Delle Piane M, Polino D, Rapetti D, Crippa M, Arslan Irmak E, Pavan GM, Van Aert S, Bals S (2024) Data for Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning
Abstract: Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental advances allow obtaining atomic‐resolution snapshots of the NPs in realistic regimes, but data acquisition limitations hinder the experimental reconstruction of the atomic dynamics present within them. Molecular simulations have the advantage that these allow directly tracking the motion of atoms over time. However, these typically start from ideal/perfect NP structures and, suffering from sampling limits, provide results that are often dependent on the initial/putative structure and remain purely indicative. Here, by combining state‐of‐the‐art experimental and computational approaches, how it is possible to tackle the limitations of both approaches and resolve the atomistic dynamics present in metal NPs in realistic conditions is demonstrated. Annular dark‐field scanning transmission electron microscopy enables the acquisition of ten high‐resolution images of an Au NP at intervals of 0.6 s. These are used to reconstruct atomistic 3D models of the real NP used to run ten independent molecular dynamics simulations. Machine learning analyses of the simulation trajectories allows resolving the real‐time atomic dynamics present within the NP. This provides a robust combined experimental/computational approach to characterize the structural dynamics of metal NPs in realistic conditions.
Keywords: Dataset; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
DOI: 10.5281/ZENODO.10997963
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“Sampling real-time atomic dynamics in metal nanoparticles by combining experiments, simulations, and machine learning”. Cioni M, Delle Piane M, Polino D, Rapetti D, Crippa M, Arslan Irmak E, Van Aert S, Bals S, Pavan GM, Advanced Science , 1 (2024). http://doi.org/10.1002/ADVS.202307261
Abstract: Even at low temperatures, metal nanoparticles (NPs) possess atomic dynamics that are key for their properties but challenging to elucidate. Recent experimental advances allow obtaining atomic-resolution snapshots of the NPs in realistic regimes, but data acquisition limitations hinder the experimental reconstruction of the atomic dynamics present within them. Molecular simulations have the advantage that these allow directly tracking the motion of atoms over time. However, these typically start from ideal/perfect NP structures and, suffering from sampling limits, provide results that are often dependent on the initial/putative structure and remain purely indicative. Here, by combining state-of-the-art experimental and computational approaches, how it is possible to tackle the limitations of both approaches and resolve the atomistic dynamics present in metal NPs in realistic conditions is demonstrated. Annular dark-field scanning transmission electron microscopy enables the acquisition of ten high-resolution images of an Au NP at intervals of 0.6 s. These are used to reconstruct atomistic 3D models of the real NP used to run ten independent molecular dynamics simulations. Machine learning analyses of the simulation trajectories allow resolving the real-time atomic dynamics present within the NP. This provides a robust combined experimental/computational approach to characterize the structural dynamics of metal NPs in realistic conditions. Experimental and computational techniques are bridged to unveil atomic dynamics in gold nanoparticles (NPs), using annular dark-field scanning transmission electron microscopy and molecular dynamics simulations informed by machine learning. The approach provides unprecedented insights into the real-time structural behaviors of NPs, merging state-of-the-art techniques to accurately characterize their dynamics under realistic conditions. image
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 15.1
DOI: 10.1002/ADVS.202307261
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“Determining potential locations for biomass valorization using a macro screening approach”. Van Dael M, Van Passel S, Pelkmans L, Guisson R, Swinnen G, Schreurs E, Biomass &, Bioenergy 45, 175 (2012). http://doi.org/10.1016/J.BIOMBIOE.2012.06.001
Abstract: European policy states that by 2020 at least 20% of final energy consumption should come from renewable energy sources. Biomass as a renewable energy source cannot be disregarded in order to attain this target. In this study a macro screening approach is developed to determine potential locations for biomass valorization in a specified region. The approach consists of five steps: (1) criteria determination, (2) data gathering, (3) weight assignment, (4) final score, (5) spatial representation. The resulting outcome provides a first well balanced scan of the possibilities for energy production using regional biomass. This way policy makers and investors can be supported and motivated to study the possibilities of building energy production plants at specific locations in more detail, which can be described as a 'micro-screening'. In our case study the approach is applied to determine the potentially interesting locations to establish a biomass project. The region has been limited to the forty-four communities in the province of Limburg (Belgium). The macro screening approach has shown to be very effective since the amount of interesting locations has been reduced drastically. (c) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM)
Impact Factor: 3.219
Times cited: 23
DOI: 10.1016/J.BIOMBIOE.2012.06.001
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“Integration of resource recovery into current waste management through (enhanced) landfill mining”. Hernandez Parrodi JC, Lucas H, Gigantino M, Sauve G, Esguerra JL, Einhäupl P, Vollprecht D, Pomberger R, Friedrich B, Van Acker K, Krook J, Svensson N, Van Passel S, Detritus Volume 08 - December 2019, 1 (2019). http://doi.org/10.31025/2611-4135/2019.13884
Abstract: Europe has somewhere between 150,000 and 500,000 landfill sites, with an estimated 90% of them being “non-sanitary” landfills, predating the EU Landfill Directive of 1999/31/EC. These older landfills tend to be filled with municipal solid waste and often lack any environmental protection technology. “ Doing nothing”, state-of-theart aftercare or remediating them depends largely on technical, societal and economic conditions which vary between countries. Beside “ doing nothing' and landfill aftercare, there are different scenarios in landfill mining, from re-landfilling the waste into ”sanitary landfills" to seizing the opportunity for a combined resource-recovery and remediation strategy. This review article addresses present and future issues and potential opportunities for landfill mining as an embedded strategy in current waste management systems through a multi-disciplinary approach. In particular, three general landfill mining strategies are addressed with varying extents of resource recovery. These are discussed in relation to the main targets of landfill mining: (i) reduction of the landfill volume (technical), (ii) reduction of risks and impacts (environmental) and (iii) increase in resource recovery and overall profitability (economic). Geophysical methods could be used to determine the characteristics of the landfilled waste and subsurface structures without the need of an invasive exploration, which could greatly reduce exploration costs and time, as well as be useful to develop a procedure to either discard or select the most appropriate sites for (E)LFM. Material and energy recovery from land-filled waste can be achieved through mechanical processing coupled with thermochemical valorization technologies and residues upcycling techniques. Gasification could enable the upcycling of residues after thermal treatment into a new range of eco-friendly construction materials based on inorganic polymers and glass-ceramics. The multi-criteria assessment is directly influenced by waste- and technology related factors, which together with site-specific conditions, market and regulatory aspects, influence the environmental, economic and societal impacts of (E)LFM projects.
Keywords: A1 Journal article; Engineering Management (ENM)
Times cited: 1
DOI: 10.31025/2611-4135/2019.13884
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“Exposure assessment of a cyclist to PM10 and ultrafine particles”. Berghmans P, Bleux N, Int Panis L, Mishra VK, Torfs R, Van Poppel M, The science of the total environment 407, 1286 (2009). http://doi.org/10.1016/J.SCITOTENV.2008.10.041
Abstract: Estimating personal exposure to air pollution is a crucial component in identifying high-risk populations and situations. It will enable policy makers to determine efficient control strategies. Cycling is again becoming a favorite mode of transport both in developing and in developed countries due to increasing traffic congestion and environmental concerns. in Europe, it is also seen as a healthy sports activity. However, due to high levels of hazardous pollutants in the present day road microenvironment the cyclist might be at a higher health risk due to higher breathing rate and proximity to the vehicular exhaust. In this paper we present estimates of the exposure of a cyclist to particles of various size fractions including ultrafine particles (UFP) in the town of Mol (Flanders, Belgium). The results indicate relatively higher UFP concentration exposure during morning office hours and moderate UFP levels during afternoon. The major sources of UFP and PM(10) were identified, which are vehicular emission and construction activities, respectively. We also present a dust mapping technique which can be a useful tool for town planners and local policy makers. (C) 2008 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
DOI: 10.1016/J.SCITOTENV.2008.10.041
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“Influence of the microstructure on the high-temperature transport properties of GdBaCo2O5.5+\delta epitaxial films”. Burriel M, Casa-Cabanas M, Zapata J, Tan H, Verbeeck J, Solis C, Roqueta J, Skinner SJ, Kilner JA, Van Tendeloo G, Santiso J, Chemistry of materials 22, 5512 (2010). http://doi.org/10.1021/cm101423z
Abstract: Epitaxial thin films of GdBaCo2O5.5+δ (GBCO) grown by pulsed laser deposition have been studied as a function of deposition conditions. The variation in film structure, domain orientation, and microstructure upon deviations in the cation composition have been correlated with the charge transport properties of the films. The epitaxial GBCO films mainly consist of single- and double-perovskite regions that are oriented in different directions depending on the deposition temperature. Additionally, cobalt depletion induces the formation of a high density of stacking defects in the films, consisting of supplementary GdO planes along the c-axis of the material. The presence of such defects progressively reduces the electrical conductivity. The films closer to the stoichiometric composition have shown p-type electronic conductivity at high pO2 with values as high as 800 S/cm at 330 °C in 1 atm O2, and with a pO2 power dependence with an exponent as low as 1/25, consistent with the behavior reported for bulk GBCO. These values place GBCO thin films as a very promising material to be applied as cathodes in intermediate temperature solid oxide fuel cells.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 17
DOI: 10.1021/cm101423z
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“Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface”. Jovanović, Z, Gauquelin N, Koster G, Rubio-Zuazo J, Ghosez P, Verbeeck J, Suvorov D, Spreitzer M, Rsc Advances 10, 31261 (2020). http://doi.org/10.1039/D0RA06548J
Abstract: Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface<italic>i.e.</italic>formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer. Epitaxial ordering of SrO, occurring simultaneously with silicon deoxidation, was observed. RHEED analysis has identified that SrO is epitaxially aligned with the (001) Si substrate both with SrO (001) and SrO (111) out-of-plane directions. This observation was discussed from the point of view of SrO desorption, SrO-induced deoxidation of the Si (001) surface and other interfacial reactions as well as structural ordering of deposited SrO. Results of the study present an important milestone in understanding subsequent epitaxial integration of functional oxides with silicon using SrO.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.9
Times cited: 1
DOI: 10.1039/D0RA06548J
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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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“Strain-engineered metal-to-insulator transition and orbital polarization in nickelate superlattices integrated on silicon”. Chen B, Gauquelin N, Jannis D, Cunha DM, Halisdemir U, Piamonteze C, Lee JH, Belhadi J, Eltes F, Abel S, Jovanovic Z, Spreitzer M, Fompeyrine J, Verbeeck J, Bibes M, Huijben M, Rijnders G, Koster G, Advanced Materials , 2004995 (2020). http://doi.org/10.1002/ADMA.202004995
Abstract: Epitaxial growth of SrTiO3 (STO) on silicon greatly accelerates the monolithic integration of multifunctional oxides into the mainstream semiconductor electronics. However, oxide superlattices (SLs), the birthplace of many exciting discoveries, remain largely unexplored on silicon. In this work, LaNiO3/LaFeO3 SLs are synthesized on STO-buffered silicon (Si/STO) and STO single-crystal substrates, and their electronic properties are compared using dc transport and X-ray absorption spectroscopy. Both sets of SLs show a similar thickness-driven metal-to-insulator transition, albeit with resistivity and transition temperature modified by the different amounts of strain. In particular, the large tensile strain promotes a pronounced Ni 3dx2-y2 orbital polarization for the SL grown on Si/STO, comparable to that reported for LaNiO3 SL epitaxially strained to DyScO3 substrate. Those results illustrate the ability to integrate oxide SLs on silicon with structure and property approaching their counterparts grown on STO single crystal, and also open up new prospects of strain engineering in functional oxides based on the Si platform.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 29.4
Times cited: 18
DOI: 10.1002/ADMA.202004995
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“Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC”. Xu P, Qi D, Schoelz JK, Thompson J, Thibado PM, Wheeler VD, Nyakiti LO, Myers-Ward RL, Eddy CR, Gaskill DK, Neek-Amal M, Peeters FM;, Carbon 80, 75 (2014). http://doi.org/10.1016/j.carbon.2014.08.028
Abstract: Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.337
Times cited: 14
DOI: 10.1016/j.carbon.2014.08.028
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“Phase problem in the B-site ordering of La2CoMnO6 : impact on structure and magnetism”. Egoavil R, Huehn S, Jungbauer M, Gauquelin N, Béché, A, Van Tendeloo G, Verbeeck, Moshnyaga V, Nanoscale 7, 9835 (2015). http://doi.org/10.1039/c5nr01642h
Abstract: Epitaxial double perovskite La2CoMnO6 (LCMO) films were grown by metalorganic aerosol deposition on SrTiO3(111) substrates. A high Curie temperature, T-C = 226 K, and large magnetization close to saturation, M-S(5 K) = 5.8 mu(B)/f.u., indicate a 97% degree of B-site (Co,Mn) ordering within the film. The Co/Mn ordering was directly imaged at the atomic scale by scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy (STEM-EDX). Local electron-energy-loss spectroscopy (EELS) measurements reveal that the B-sites are predominantly occupied by Co2+ and Mn4+ ions in quantitative agreement with magnetic data. Relatively small values of the (1/2 1/2 1/2) superstructure peak intensity, obtained by X-ray diffraction (XRD), point out the existence of ordered domains with an arbitrary phase relationship across the domain boundary. The size of these domains is estimated to be in the range 35-170 nm according to TEM observations and modelling the magnetization data. These observations provide important information towards the complexity of the cation ordering phenomenon and its implications on magnetism in double perovskites, and similar materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 7.367
Times cited: 37
DOI: 10.1039/c5nr01642h
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